Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_carbontetrachloride.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_carbontetrachloride.log Initial command: /opt/g16/l1.exe "/tmp/Gau-10118.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= 10120. 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 8-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=carbontetrachloride) ---------------------------------------------------------------------- 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=11,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 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=11,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.00611 SCF Done: E(RM062X) = -1794.87265603 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97940 -25.28616 -25.26963 -19.64759 -14.85130 Alpha occ. eigenvalues -- -14.78980 -14.78624 -14.77046 -14.75089 -10.65069 Alpha occ. eigenvalues -- -10.64515 -10.64207 -10.63943 -10.61533 -10.61150 Alpha occ. eigenvalues -- -10.60452 -10.60352 -10.60148 -10.59583 -10.59129 Alpha occ. eigenvalues -- -10.59060 -10.58627 -10.58497 -10.58279 -10.58153 Alpha occ. eigenvalues -- -10.57771 -10.57692 -10.57420 -10.57298 -10.56964 Alpha occ. eigenvalues -- -10.55040 -8.32574 -6.24544 -6.24320 -6.24136 Alpha occ. eigenvalues -- -1.38172 -1.37073 -1.20021 -1.16628 -1.10205 Alpha occ. eigenvalues -- -1.02179 -1.01317 -0.99070 -0.98942 -0.95006 Alpha occ. eigenvalues -- -0.93272 -0.91685 -0.90395 -0.88016 -0.86909 Alpha occ. eigenvalues -- -0.86124 -0.84008 -0.83033 -0.76973 -0.75164 Alpha occ. eigenvalues -- -0.73642 -0.72794 -0.71794 -0.70888 -0.69637 Alpha occ. eigenvalues -- -0.67879 -0.67860 -0.64608 -0.64326 -0.63171 Alpha occ. eigenvalues -- -0.62326 -0.61983 -0.60481 -0.59954 -0.58402 Alpha occ. eigenvalues -- -0.57983 -0.57124 -0.56369 -0.55570 -0.54624 Alpha occ. eigenvalues -- -0.53895 -0.53556 -0.53280 -0.52524 -0.51853 Alpha occ. eigenvalues -- -0.50994 -0.50802 -0.50752 -0.49853 -0.49606 Alpha occ. eigenvalues -- -0.48387 -0.48049 -0.47570 -0.47147 -0.46621 Alpha occ. eigenvalues -- -0.45576 -0.44892 -0.44728 -0.44154 -0.43484 Alpha occ. eigenvalues -- -0.43257 -0.42723 -0.42113 -0.41492 -0.41139 Alpha occ. eigenvalues -- -0.40123 -0.40028 -0.37467 -0.36335 -0.35530 Alpha occ. eigenvalues -- -0.34903 -0.34884 -0.34627 -0.33032 -0.32466 Alpha occ. eigenvalues -- -0.31621 -0.30215 -0.28764 Alpha virt. eigenvalues -- -0.03705 -0.00386 0.00643 0.01391 0.02727 Alpha virt. eigenvalues -- 0.04024 0.05341 0.07241 0.08148 0.10365 Alpha virt. eigenvalues -- 0.11202 0.12200 0.13098 0.13849 0.14519 Alpha virt. eigenvalues -- 0.15130 0.16012 0.16545 0.16864 0.17429 Alpha virt. eigenvalues -- 0.18511 0.18738 0.19369 0.19706 0.20290 Alpha virt. eigenvalues -- 0.20728 0.20838 0.21429 0.21598 0.21975 Alpha virt. eigenvalues -- 0.22455 0.22788 0.23458 0.24091 0.24918 Alpha virt. eigenvalues -- 0.25895 0.26444 0.26633 0.27614 0.28285 Alpha virt. eigenvalues -- 0.28785 0.29418 0.30088 0.30677 0.32123 Alpha virt. eigenvalues -- 0.32361 0.33162 0.33847 0.34555 0.35903 Alpha virt. eigenvalues -- 0.36195 0.36742 0.37718 0.38543 0.39699 Alpha virt. eigenvalues -- 0.40355 0.42125 0.42685 0.43938 0.44435 Alpha virt. eigenvalues -- 0.47526 0.47970 0.48275 0.50542 0.51555 Alpha virt. eigenvalues -- 0.52668 0.53260 0.53799 0.54379 0.55201 Alpha virt. eigenvalues -- 0.55847 0.56572 0.56905 0.57164 0.57697 Alpha virt. eigenvalues -- 0.58031 0.58739 0.59036 0.59885 0.60469 Alpha virt. eigenvalues -- 0.60705 0.61429 0.61895 0.61993 0.62372 Alpha virt. eigenvalues -- 0.62568 0.63033 0.63109 0.64020 0.64127 Alpha virt. eigenvalues -- 0.64379 0.64673 0.65249 0.66129 0.66762 Alpha virt. eigenvalues -- 0.67790 0.68150 0.69318 0.69717 0.70166 Alpha virt. eigenvalues -- 0.70761 0.70870 0.71609 0.72765 0.73348 Alpha virt. eigenvalues -- 0.74039 0.74793 0.75049 0.76123 0.77323 Alpha virt. eigenvalues -- 0.77384 0.77855 0.78430 0.79679 0.80829 Alpha virt. eigenvalues -- 0.80972 0.81774 0.82494 0.82552 0.83330 Alpha virt. eigenvalues -- 0.83467 0.83838 0.84491 0.85094 0.85854 Alpha virt. eigenvalues -- 0.86434 0.86510 0.87136 0.87435 0.88312 Alpha virt. eigenvalues -- 0.88500 0.89169 0.89357 0.89620 0.90341 Alpha virt. eigenvalues -- 0.91290 0.91661 0.92261 0.92455 0.92572 Alpha virt. eigenvalues -- 0.93115 0.93836 0.94433 0.95329 0.95833 Alpha virt. eigenvalues -- 0.96426 0.96672 0.97757 0.98135 0.98517 Alpha virt. eigenvalues -- 0.99271 1.00138 1.00415 1.01821 1.02996 Alpha virt. eigenvalues -- 1.03681 1.04698 1.05407 1.05808 1.05995 Alpha virt. eigenvalues -- 1.07615 1.09457 1.10388 1.12007 1.13632 Alpha virt. eigenvalues -- 1.14597 1.14818 1.15015 1.16352 1.17205 Alpha virt. eigenvalues -- 1.17691 1.19462 1.19825 1.21295 1.21426 Alpha virt. eigenvalues -- 1.22833 1.23739 1.24724 1.25270 1.26828 Alpha virt. eigenvalues -- 1.28017 1.28980 1.29139 1.30509 1.30891 Alpha virt. eigenvalues -- 1.31807 1.33332 1.34031 1.35004 1.36529 Alpha virt. eigenvalues -- 1.37168 1.38155 1.38813 1.40134 1.40894 Alpha virt. eigenvalues -- 1.41330 1.41925 1.42409 1.42993 1.43309 Alpha virt. eigenvalues -- 1.43426 1.44042 1.44718 1.44966 1.46979 Alpha virt. eigenvalues -- 1.47314 1.47714 1.48883 1.49806 1.51030 Alpha virt. eigenvalues -- 1.51208 1.52523 1.54067 1.54619 1.55083 Alpha virt. eigenvalues -- 1.56035 1.56865 1.57043 1.58588 1.59064 Alpha virt. eigenvalues -- 1.59635 1.61305 1.63219 1.63579 1.65923 Alpha virt. eigenvalues -- 1.67796 1.69953 1.71018 1.71710 1.73003 Alpha virt. eigenvalues -- 1.73679 1.77112 1.79369 1.79645 1.79742 Alpha virt. eigenvalues -- 1.80471 1.81490 1.81869 1.83293 1.84089 Alpha virt. eigenvalues -- 1.84221 1.84916 1.86075 1.87090 1.87554 Alpha virt. eigenvalues -- 1.87761 1.88980 1.89216 1.89982 1.90212 Alpha virt. eigenvalues -- 1.91114 1.91501 1.92866 1.94177 1.94916 Alpha virt. eigenvalues -- 1.96105 1.96196 1.97029 1.97553 1.97782 Alpha virt. eigenvalues -- 1.98305 1.98459 1.99575 1.99724 2.00352 Alpha virt. eigenvalues -- 2.00861 2.00884 2.01887 2.02127 2.02886 Alpha virt. eigenvalues -- 2.04497 2.05422 2.05458 2.06950 2.08481 Alpha virt. eigenvalues -- 2.09109 2.09650 2.10589 2.10916 2.11545 Alpha virt. eigenvalues -- 2.12812 2.13442 2.13919 2.14826 2.15035 Alpha virt. eigenvalues -- 2.15578 2.17156 2.18342 2.18883 2.19906 Alpha virt. eigenvalues -- 2.20597 2.21763 2.23691 2.25311 2.26023 Alpha virt. eigenvalues -- 2.26228 2.27024 2.28185 2.29373 2.30174 Alpha virt. eigenvalues -- 2.30528 2.31305 2.31414 2.32252 2.33346 Alpha virt. eigenvalues -- 2.33926 2.35209 2.35379 2.35971 2.36327 Alpha virt. eigenvalues -- 2.37591 2.38159 2.38624 2.39457 2.40130 Alpha virt. eigenvalues -- 2.41543 2.41939 2.42771 2.43442 2.43926 Alpha virt. eigenvalues -- 2.44584 2.45692 2.46568 2.46783 2.48048 Alpha virt. eigenvalues -- 2.49621 2.50611 2.51402 2.51554 2.52190 Alpha virt. eigenvalues -- 2.52892 2.53999 2.54673 2.55053 2.56008 Alpha virt. eigenvalues -- 2.57531 2.58515 2.59842 2.60203 2.60333 Alpha virt. eigenvalues -- 2.61143 2.61594 2.64268 2.64838 2.65517 Alpha virt. eigenvalues -- 2.66315 2.66495 2.67079 2.67206 2.67439 Alpha virt. eigenvalues -- 2.68255 2.70462 2.70759 2.71408 2.71802 Alpha virt. eigenvalues -- 2.73624 2.74719 2.76128 2.77177 2.77825 Alpha virt. eigenvalues -- 2.78830 2.78975 2.81529 2.82807 2.84646 Alpha virt. eigenvalues -- 2.85475 2.85873 2.86349 2.87199 2.88711 Alpha virt. eigenvalues -- 2.90166 2.91983 2.92370 2.93799 2.95927 Alpha virt. eigenvalues -- 2.97161 2.98052 3.02698 3.03962 3.04990 Alpha virt. eigenvalues -- 3.06769 3.07811 3.09303 3.11581 3.13981 Alpha virt. eigenvalues -- 3.16524 3.17190 3.18753 3.19227 3.20925 Alpha virt. eigenvalues -- 3.22029 3.23297 3.26255 3.28080 3.31579 Alpha virt. eigenvalues -- 3.34794 3.35597 3.37115 3.38442 3.44112 Alpha virt. eigenvalues -- 3.44899 3.46427 3.47313 3.49320 3.50115 Alpha virt. eigenvalues -- 3.50200 3.57035 3.58241 3.77847 3.79457 Alpha virt. eigenvalues -- 3.82302 3.99530 4.05351 4.06824 4.07559 Alpha virt. eigenvalues -- 4.10825 4.12779 4.13894 4.16289 4.16774 Alpha virt. eigenvalues -- 4.19753 4.23741 4.26620 4.27949 4.31898 Alpha virt. eigenvalues -- 4.35401 4.39593 4.41337 4.43185 4.44892 Alpha virt. eigenvalues -- 4.46695 4.48424 4.54176 4.64333 4.65086 Alpha virt. eigenvalues -- 4.69553 4.76206 4.87691 4.91304 5.33473 Alpha virt. eigenvalues -- 5.77345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.287924 -0.000078 0.000000 -0.000314 -0.000010 -0.000003 2 F -0.000078 9.112762 0.000000 0.000019 -0.000030 -0.000001 3 F 0.000000 0.000000 9.095363 0.000000 -0.000000 -0.000000 4 O -0.000314 0.000019 0.000000 8.250750 -0.004185 0.002385 5 N -0.000010 -0.000030 -0.000000 -0.004185 6.783386 0.282848 6 N -0.000003 -0.000001 -0.000000 0.002385 0.282848 6.788607 7 N -0.000000 -0.000000 0.000000 -0.000082 -0.084588 -0.069723 8 N -0.087127 -0.000000 0.000000 -0.013372 -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 0.000446 -0.126278 0.480970 11 C 0.000000 0.000019 -0.000001 0.000990 0.372482 -0.110784 12 C 0.001467 -0.007001 0.000000 -0.059918 0.244496 -0.054580 13 C 0.001383 0.003303 -0.000031 0.236134 -0.058315 -0.002870 14 C -0.058065 -0.008530 0.000000 -0.054065 0.004322 -0.000009 15 C 0.000224 -0.000058 -0.000000 -0.006216 -0.000104 0.000000 16 C 0.330677 0.000278 -0.000000 -0.008468 0.000085 -0.000045 17 C 0.318505 -0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.080688 0.000000 0.000000 0.000440 -0.000001 -0.000005 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003870 -0.000000 -0.000000 0.000066 -0.000000 -0.000003 21 C 0.000232 -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 0.000046 0.000000 -0.000000 -0.000090 0.000000 0.000003 26 C -0.000201 -0.064217 0.003429 -0.055152 -0.005491 0.000014 27 C 0.000004 0.002687 -0.040124 -0.009218 0.000767 0.000025 28 C 0.000000 -0.000025 0.287333 0.000656 0.000001 0.000002 29 C 0.000000 0.002756 -0.044798 -0.000008 0.000020 0.000000 30 C -0.000001 -0.044048 0.003199 -0.000058 0.000001 0.000001 31 C -0.000029 0.278435 0.000143 0.002905 -0.001248 -0.000009 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005426 -0.048781 33 H -0.000000 -0.000148 -0.000001 0.000036 -0.046854 0.002876 34 H 0.000722 0.000002 -0.000000 0.290313 -0.000992 0.003858 35 H -0.001713 0.014869 -0.000000 0.003398 0.000008 -0.000001 36 H -0.028994 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000023 -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 0.000038 -0.000000 0.000000 0.000097 0.000000 -0.000005 41 H 0.000000 -0.000014 -0.000998 0.012127 -0.000075 0.000018 42 H -0.000000 -0.000018 -0.001124 0.000000 0.000000 0.000000 43 H 0.000000 -0.000213 -0.000017 0.000000 -0.000000 0.000000 44 H 0.000129 0.013083 -0.000000 0.003257 -0.033297 0.002932 45 H -0.000908 0.000131 -0.000000 -0.002380 -0.034874 0.005122 46 H 0.000178 -0.000005 0.000000 0.011304 -0.000002 -0.000000 47 H 0.002727 -0.000001 0.000000 0.000201 0.000001 -0.000000 48 H -0.000247 0.000037 -0.000000 0.000031 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.087127 -0.000000 -0.000000 0.000000 0.001467 2 F -0.000000 -0.000000 0.000000 0.000000 0.000019 -0.007001 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000082 -0.013372 -0.000000 0.000446 0.000990 -0.059918 5 N -0.084588 -0.000000 0.000000 -0.126278 0.372482 0.244496 6 N -0.069723 -0.000056 -0.000000 0.480970 -0.110784 -0.054580 7 N 6.748207 0.000000 0.000000 0.457063 0.520279 0.005766 8 N 0.000000 6.965321 -0.000000 0.000000 -0.000004 -0.006381 9 N 0.000000 -0.000000 6.696939 -0.000000 -0.000000 0.000000 10 C 0.457063 0.000000 -0.000000 4.695982 -0.125886 0.008796 11 C 0.520279 -0.000004 -0.000000 -0.125886 4.697724 -0.036955 12 C 0.005766 -0.006381 0.000000 0.008796 -0.036955 5.043449 13 C 0.000037 -0.002359 -0.000000 0.000288 -0.004969 0.341522 14 C -0.000001 -0.064002 0.000000 0.000006 0.000157 -0.071351 15 C 0.000000 -0.004791 -0.000000 -0.000000 -0.000001 0.005165 16 C -0.000000 0.419996 0.000000 0.000001 -0.000010 -0.008011 17 C 0.000000 -0.111480 -0.000000 0.000000 0.000000 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H 0.000004 0.000791 0.000134 0.004670 -0.003280 -0.003202 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 0.000064 0.000000 -0.000000 41 H 0.000009 -0.000024 -0.000015 0.000030 0.000002 -0.000001 42 H -0.004567 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.520708 0.000005 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000005 0.532460 -0.019007 -0.000011 -0.000001 -0.000006 45 H -0.000000 -0.019007 0.524007 -0.000009 -0.000002 -0.000002 46 H 0.000000 -0.000011 -0.000009 0.541970 -0.026146 -0.024657 47 H -0.000000 -0.000001 -0.000002 -0.026146 0.559820 -0.025614 48 H -0.000001 -0.000006 -0.000002 -0.024657 -0.025614 0.552300 Mulliken charges: 1 1 S 0.310259 2 F -0.303992 3 F -0.302374 4 O -0.601997 5 N -0.297498 6 N -0.282788 7 N -0.506400 8 N -0.520008 9 N -0.491063 10 C 0.196808 11 C 0.279776 12 C -0.095963 13 C 0.267583 14 C -0.148308 15 C -0.339802 16 C 0.060105 17 C -0.383850 18 C 0.253243 19 C 0.251934 20 C 0.071004 21 C -0.148842 22 C -0.109132 23 C 0.049603 24 C -0.105401 25 C -0.137643 26 C -0.040646 27 C -0.170078 28 C 0.350760 29 C -0.175029 30 C -0.168835 31 C 0.303679 32 H 0.155397 33 H 0.169392 34 H 0.360100 35 H 0.147874 36 H 0.193070 37 H 0.144825 38 H 0.166079 39 H 0.167476 40 H 0.160334 41 H 0.182474 42 H 0.163868 43 H 0.164178 44 H 0.166542 45 H 0.169504 46 H 0.148833 47 H 0.135238 48 H 0.139713 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.310259 2 F -0.303992 3 F -0.302374 4 O -0.241897 5 N -0.297498 6 N -0.282788 7 N -0.506400 8 N -0.520008 9 N -0.491063 10 C 0.352205 11 C 0.449168 12 C 0.240083 13 C 0.267583 14 C -0.000435 15 C 0.083981 16 C 0.060105 17 C -0.190780 18 C 0.253243 19 C 0.251934 20 C 0.071004 21 C -0.004017 22 C 0.056947 23 C 0.049603 24 C 0.062075 25 C 0.022691 26 C -0.040646 27 C 0.012396 28 C 0.350760 29 C -0.011161 30 C -0.004657 31 C 0.303679 Electronic spatial extent (au): = 99873.2837 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.3433 Y= 0.6039 Z= -2.7567 Tot= 9.7602 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.3996 YY= -191.8716 ZZ= -225.6726 XY= -77.4517 XZ= -71.1727 YZ= -6.9808 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5817 YY= 13.1097 ZZ= -20.6914 XY= -77.4517 XZ= -71.1727 YZ= -6.9808 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -267.4212 YYY= -4984.9594 ZZZ= -3791.3602 XYY= -822.6502 XXY= -1656.7652 XXZ= -1174.7995 XZZ= -825.8440 YZZ= -1556.4189 YYZ= -1188.9023 XYZ= -441.2436 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4017.8983 YYYY= -91195.0320 ZZZZ= -57394.4130 XXXY= -2017.0387 XXXZ= -2547.8599 YYYX= -9856.4160 YYYZ= -26613.1416 ZZZX= -10653.2253 ZZZY= -23742.6802 XXYY= -15923.1189 XXZZ= -10453.1372 YYZZ= -21657.2086 XXYZ= -8272.4089 YYXZ= -3988.7153 ZZXY= -4463.9242 N-N= 3.128135557314D+03 E-N=-1.045635364973D+04 KE= 1.782468659370D+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 0.000470050 -0.000258865 0.000243669 2 9 0.000592990 -0.000180899 -0.000267866 3 9 0.001586312 -0.000408049 -0.000879398 4 8 0.001685975 0.000096058 0.000410231 5 7 0.000768995 0.001111433 -0.001161887 6 7 0.000329854 0.000847417 -0.000689615 7 7 0.001501977 0.000001150 0.000656233 8 7 0.001022789 0.000049499 -0.000309089 9 7 0.000451286 -0.000230444 0.000392767 10 6 0.001623160 0.000022826 0.000938044 11 6 -0.003041464 -0.001431871 -0.000038501 12 6 -0.001573823 -0.000538045 -0.000040332 13 6 -0.001083475 0.000279493 -0.000476361 14 6 -0.000024591 0.000242121 0.000071868 15 6 0.000102539 0.000110637 -0.000082268 16 6 -0.000895744 0.000241633 0.000127681 17 6 -0.000072694 -0.000058386 0.000026930 18 6 -0.000255837 0.000178605 -0.000124959 19 6 -0.000633544 0.000353075 -0.000622385 20 6 -0.000111308 -0.000018053 -0.000122364 21 6 -0.000518370 0.000335723 0.000431982 22 6 -0.000009337 -0.000088573 0.000881938 23 6 -0.000326853 0.000183751 -0.000277183 24 6 0.000966819 -0.000368336 -0.000308966 25 6 0.000196913 -0.000019244 -0.000255044 26 6 -0.000122373 0.000116476 0.000269903 27 6 0.000343288 0.000095248 -0.000191871 28 6 -0.001918810 0.000436972 0.001202980 29 6 0.000286531 -0.000051430 -0.000230184 30 6 -0.000149924 0.000041533 0.000009185 31 6 -0.000357275 0.000111638 0.000155597 32 1 0.000205663 0.000007909 0.000117673 33 1 -0.000141142 0.000001289 0.000193587 34 1 -0.000740961 -0.000801123 0.000295013 35 1 0.000181771 -0.000194592 0.000084889 36 1 -0.000241136 0.000098659 0.000062909 37 1 0.000114527 -0.000194818 0.000109038 38 1 -0.000288755 0.000119158 -0.000067337 39 1 -0.000070949 0.000028091 -0.000258861 40 1 0.000235865 -0.000158267 0.000060594 41 1 -0.000021899 -0.000108587 -0.000277511 42 1 -0.000206351 0.000091701 -0.000033597 43 1 0.000116522 0.000016334 -0.000138171 44 1 0.000289510 -0.000127495 0.000272898 45 1 -0.000238940 0.000093182 -0.000158786 46 1 -0.000025343 -0.000217714 0.000023586 47 1 0.000104901 0.000170657 0.000012869 48 1 -0.000107338 -0.000027481 -0.000039526 ------------------------------------------------------------------- Cartesian Forces: Max 0.003041464 RMS 0.000578901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002552330 RMS 0.000366218 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=-2.17001930D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03295376 RMS(Int)= 0.00026190 Iteration 2 RMS(Cart)= 0.00045243 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00023 0.00000 -0.00077 -0.00077 3.28361 R2 3.24715 -0.00034 0.00000 -0.00107 -0.00107 3.24607 R3 2.56137 -0.00067 0.00000 -0.00124 -0.00124 2.56013 R4 2.53040 0.00185 0.00000 0.00322 0.00322 2.53362 R5 2.64808 0.00128 0.00000 0.00281 0.00281 2.65089 R6 1.83620 0.00060 0.00000 0.00114 0.00114 1.83733 R7 2.54677 0.00094 0.00000 0.00152 0.00152 2.54829 R8 2.54838 -0.00159 0.00000 -0.00299 -0.00300 2.54538 R9 2.73072 0.00137 0.00000 0.00353 0.00353 2.73425 R10 2.49255 0.00018 0.00000 0.00031 0.00032 2.49286 R11 2.56889 0.00011 0.00000 0.00041 0.00041 2.56930 R12 2.48717 0.00255 0.00000 0.00414 0.00414 2.49131 R13 2.45624 0.00039 0.00000 0.00061 0.00061 2.45684 R14 2.60958 0.00027 0.00000 0.00059 0.00059 2.61017 R15 2.18690 0.00064 0.00000 0.00049 0.00049 2.18739 R16 2.04124 0.00024 0.00000 0.00066 0.00066 2.04190 R17 2.04424 -0.00006 0.00000 -0.00016 -0.00016 2.04408 R18 2.93031 0.00002 0.00000 0.00009 0.00009 2.93039 R19 2.06368 -0.00036 0.00000 -0.00105 -0.00105 2.06264 R20 2.06341 -0.00015 0.00000 -0.00045 -0.00045 2.06296 R21 2.94875 -0.00036 0.00000 -0.00134 -0.00134 2.94741 R22 2.88004 0.00042 0.00000 0.00140 0.00140 2.88144 R23 2.89983 0.00001 0.00000 0.00005 0.00005 2.89988 R24 2.84662 -0.00006 0.00000 -0.00019 -0.00019 2.84643 R25 2.06687 -0.00027 0.00000 -0.00079 -0.00079 2.06608 R26 2.06269 0.00010 0.00000 0.00028 0.00028 2.06297 R27 2.06442 -0.00018 0.00000 -0.00052 -0.00052 2.06391 R28 2.06431 0.00003 0.00000 0.00008 0.00008 2.06439 R29 2.58263 0.00016 0.00000 0.00030 0.00030 2.58294 R30 2.04001 0.00016 0.00000 0.00044 0.00044 2.04044 R31 2.78595 -0.00000 0.00000 -0.00000 -0.00000 2.78594 R32 2.71915 -0.00032 0.00000 -0.00079 -0.00079 2.71836 R33 2.64534 0.00062 0.00000 0.00135 0.00135 2.64670 R34 2.64421 0.00069 0.00000 0.00152 0.00152 2.64573 R35 2.61858 -0.00001 0.00000 -0.00002 -0.00002 2.61856 R36 2.05058 -0.00013 0.00000 -0.00037 -0.00037 2.05021 R37 2.64404 0.00053 0.00000 0.00116 0.00116 2.64521 R38 2.04880 -0.00002 0.00000 -0.00005 -0.00005 2.04875 R39 2.64235 0.00043 0.00000 0.00094 0.00094 2.64329 R40 2.62084 -0.00009 0.00000 -0.00019 -0.00019 2.62064 R41 2.04888 0.00002 0.00000 0.00005 0.00005 2.04893 R42 2.04824 -0.00002 0.00000 -0.00006 -0.00006 2.04818 R43 2.63417 0.00035 0.00000 0.00076 0.00076 2.63493 R44 2.63547 0.00007 0.00000 0.00016 0.00016 2.63564 R45 2.62089 -0.00009 0.00000 -0.00020 -0.00020 2.62069 R46 2.04543 -0.00006 0.00000 -0.00017 -0.00017 2.04526 R47 2.61927 -0.00005 0.00000 -0.00012 -0.00012 2.61914 R48 2.62887 -0.00008 0.00000 -0.00017 -0.00017 2.62870 R49 2.04710 0.00004 0.00000 0.00012 0.00012 2.04722 R50 2.61612 0.00019 0.00000 0.00039 0.00039 2.61652 R51 2.04792 -0.00003 0.00000 -0.00009 -0.00009 2.04784 A1 1.56061 0.00019 0.00000 0.00053 0.00053 1.56114 A2 1.87819 -0.00060 0.00000 -0.00375 -0.00375 1.87445 A3 1.91363 -0.00025 0.00000 -0.00142 -0.00142 1.91221 A4 2.10013 0.00094 0.00000 0.00406 0.00406 2.10419 A5 2.26594 -0.00069 0.00000 -0.00245 -0.00246 2.26349 A6 1.78702 0.00127 0.00000 0.00474 0.00474 1.79177 A7 1.78578 0.00056 0.00000 0.00327 0.00327 1.78904 A8 1.95630 -0.00046 0.00000 -0.00162 -0.00161 1.95469 A9 2.01069 -0.00134 0.00000 -0.00554 -0.00554 2.00515 A10 2.12276 0.00066 0.00000 0.00274 0.00274 2.12549 A11 2.14972 0.00067 0.00000 0.00280 0.00280 2.15252 A12 1.92757 -0.00024 0.00000 -0.00102 -0.00102 1.92655 A13 2.14218 -0.00004 0.00000 -0.00050 -0.00050 2.14168 A14 2.21343 0.00028 0.00000 0.00151 0.00151 2.21495 A15 1.94354 -0.00030 0.00000 -0.00109 -0.00109 1.94245 A16 1.91151 -0.00016 0.00000 -0.00259 -0.00259 1.90892 A17 1.85349 0.00035 0.00000 0.00374 0.00374 1.85723 A18 1.92741 0.00028 0.00000 0.00100 0.00099 1.92841 A19 1.92005 -0.00001 0.00000 0.00067 0.00067 1.92071 A20 1.90620 -0.00017 0.00000 -0.00168 -0.00168 1.90452 A21 1.91853 0.00003 0.00000 -0.00132 -0.00133 1.91721 A22 1.92935 -0.00025 0.00000 -0.00295 -0.00296 1.92639 A23 1.86258 0.00022 0.00000 0.00386 0.00386 1.86644 A24 1.92410 -0.00018 0.00000 -0.00275 -0.00276 1.92134 A25 1.90200 -0.00007 0.00000 0.00065 0.00065 1.90265 A26 1.92619 0.00026 0.00000 0.00276 0.00277 1.92896 A27 1.93463 0.00024 0.00000 0.00083 0.00083 1.93546 A28 1.92944 -0.00061 0.00000 -0.00458 -0.00458 1.92486 A29 1.88784 0.00018 0.00000 0.00201 0.00201 1.88985 A30 1.91100 0.00026 0.00000 0.00078 0.00077 1.91178 A31 1.91178 -0.00021 0.00000 -0.00007 -0.00007 1.91171 A32 1.88838 0.00013 0.00000 0.00107 0.00107 1.88945 A33 1.91253 0.00024 0.00000 0.00189 0.00189 1.91442 A34 1.92825 -0.00021 0.00000 -0.00194 -0.00194 1.92631 A35 1.92766 0.00006 0.00000 0.00055 0.00054 1.92820 A36 1.90251 -0.00006 0.00000 -0.00073 -0.00073 1.90177 A37 1.89699 -0.00002 0.00000 0.00106 0.00106 1.89805 A38 1.89539 -0.00000 0.00000 -0.00081 -0.00081 1.89458 A39 1.98712 0.00015 0.00000 0.00065 0.00065 1.98777 A40 2.12727 0.00050 0.00000 0.00199 0.00198 2.12926 A41 2.16861 -0.00064 0.00000 -0.00255 -0.00255 2.16606 A42 1.92652 -0.00014 0.00000 -0.00072 -0.00072 1.92579 A43 2.11383 -0.00014 0.00000 -0.00094 -0.00094 2.11289 A44 2.24248 0.00029 0.00000 0.00172 0.00172 2.24420 A45 1.99416 0.00027 0.00000 0.00116 0.00116 1.99532 A46 2.08438 -0.00010 0.00000 -0.00045 -0.00045 2.08393 A47 2.20452 -0.00016 0.00000 -0.00069 -0.00069 2.20383 A48 2.11273 -0.00022 0.00000 -0.00092 -0.00092 2.11181 A49 2.09032 -0.00006 0.00000 -0.00028 -0.00028 2.09004 A50 2.08013 0.00028 0.00000 0.00120 0.00120 2.08134 A51 2.10617 -0.00019 0.00000 -0.00072 -0.00072 2.10545 A52 2.09520 0.00028 0.00000 0.00156 0.00155 2.09675 A53 2.08160 -0.00009 0.00000 -0.00079 -0.00079 2.08081 A54 2.08888 -0.00032 0.00000 -0.00134 -0.00134 2.08754 A55 2.10596 -0.00017 0.00000 -0.00136 -0.00136 2.10460 A56 2.08829 0.00049 0.00000 0.00271 0.00271 2.09100 A57 2.09159 -0.00027 0.00000 -0.00111 -0.00111 2.09048 A58 2.09516 -0.00042 0.00000 -0.00173 -0.00173 2.09344 A59 2.09642 0.00069 0.00000 0.00284 0.00284 2.09926 A60 2.09064 -0.00047 0.00000 -0.00206 -0.00206 2.08859 A61 2.08812 0.00051 0.00000 0.00274 0.00274 2.09086 A62 2.10442 -0.00004 0.00000 -0.00068 -0.00068 2.10374 A63 2.10404 0.00000 0.00000 0.00008 0.00008 2.10413 A64 2.07975 0.00029 0.00000 0.00178 0.00178 2.08153 A65 2.09937 -0.00029 0.00000 -0.00187 -0.00187 2.09750 A66 2.10405 0.00043 0.00000 0.00172 0.00172 2.10577 A67 2.13002 -0.00009 0.00000 -0.00035 -0.00035 2.12967 A68 2.04840 -0.00035 0.00000 -0.00129 -0.00129 2.04712 A69 2.08858 0.00001 0.00000 0.00006 0.00006 2.08864 A70 2.09148 0.00022 0.00000 0.00138 0.00138 2.09286 A71 2.10304 -0.00023 0.00000 -0.00139 -0.00140 2.10165 A72 2.07210 -0.00033 0.00000 -0.00132 -0.00132 2.07079 A73 2.07311 0.00005 0.00000 0.00020 0.00020 2.07332 A74 2.13796 0.00029 0.00000 0.00111 0.00111 2.13908 A75 2.06519 -0.00019 0.00000 -0.00093 -0.00093 2.06426 A76 2.09184 0.00032 0.00000 0.00188 0.00188 2.09373 A77 2.12615 -0.00013 0.00000 -0.00095 -0.00095 2.12520 A78 2.07831 0.00000 0.00000 0.00003 0.00003 2.07833 A79 2.12669 -0.00018 0.00000 -0.00115 -0.00115 2.12554 A80 2.07819 0.00018 0.00000 0.00112 0.00112 2.07931 A81 2.08081 -0.00026 0.00000 -0.00106 -0.00106 2.07975 A82 2.05438 0.00002 0.00000 0.00003 0.00003 2.05441 A83 2.14793 0.00024 0.00000 0.00102 0.00102 2.14894 A84 3.13963 0.00004 0.00000 0.00237 0.00237 3.14200 A85 3.14433 -0.00005 0.00000 -0.00342 -0.00342 3.14091 D1 -0.00163 -0.00001 0.00000 -0.00101 -0.00101 -0.00264 D2 3.12019 0.00005 0.00000 0.00416 0.00417 3.12436 D3 0.00778 0.00000 0.00000 0.00050 0.00051 0.00829 D4 -3.10728 -0.00005 0.00000 -0.00168 -0.00167 -3.10896 D5 1.10569 0.00038 0.00000 0.02812 0.02812 1.13381 D6 -1.02236 0.00075 0.00000 0.03440 0.03440 -0.98796 D7 -3.11739 0.00044 0.00000 0.03039 0.03039 -3.08700 D8 0.01017 -0.00002 0.00000 -0.00148 -0.00148 0.00869 D9 3.07070 -0.00003 0.00000 0.00050 0.00051 3.07121 D10 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D47 -1.02916 0.00005 0.00000 -0.00773 -0.00773 -1.03689 D48 -0.04061 0.00004 0.00000 0.01691 0.01692 -0.02369 D49 -3.14056 0.00001 0.00000 0.01449 0.01450 -3.12607 D50 2.03032 0.00017 0.00000 0.01784 0.01785 2.04816 D51 -1.06963 0.00014 0.00000 0.01542 0.01542 -1.05421 D52 -2.13768 0.00006 0.00000 0.01659 0.01659 -2.12109 D53 1.04556 0.00003 0.00000 0.01417 0.01417 1.05972 D54 1.00714 -0.00014 0.00000 0.00278 0.00278 1.00992 D55 3.10364 -0.00019 0.00000 0.00186 0.00186 3.10549 D56 -1.08216 -0.00030 0.00000 -0.00007 -0.00007 -1.08223 D57 -1.12605 0.00029 0.00000 0.00746 0.00747 -1.11858 D58 0.97045 0.00024 0.00000 0.00654 0.00654 0.97699 D59 3.06784 0.00013 0.00000 0.00462 0.00462 3.07245 D60 3.08899 0.00010 0.00000 0.00574 0.00574 3.09473 D61 -1.09770 0.00005 0.00000 0.00482 0.00482 -1.09288 D62 0.99969 -0.00006 0.00000 0.00290 0.00289 1.00258 D63 2.36727 0.00001 0.00000 0.01045 0.01045 2.37771 D64 -0.79620 0.00008 0.00000 0.01621 0.01621 -0.77999 D65 -1.77963 0.00009 0.00000 0.00900 0.00900 -1.77062 D66 1.34009 0.00016 0.00000 0.01477 0.01477 1.35486 D67 0.30300 0.00006 0.00000 0.01000 0.01000 0.31299 D68 -2.86047 0.00014 0.00000 0.01576 0.01576 -2.84471 D69 -0.01238 -0.00000 0.00000 0.00004 0.00004 -0.01234 D70 -3.13746 -0.00002 0.00000 -0.00125 -0.00125 -3.13871 D71 3.10020 0.00004 0.00000 0.00237 0.00237 3.10257 D72 -0.02487 0.00003 0.00000 0.00108 0.00108 -0.02379 D73 2.84636 0.00001 0.00000 0.00132 0.00133 2.84768 D74 -0.29833 0.00002 0.00000 0.00192 0.00192 -0.29641 D75 -0.31252 0.00003 0.00000 0.00269 0.00269 -0.30984 D76 2.82598 0.00004 0.00000 0.00328 0.00328 2.82926 D77 3.12487 0.00002 0.00000 0.00092 0.00092 3.12579 D78 -0.03929 0.00006 0.00000 0.00301 0.00301 -0.03628 D79 -0.01365 0.00001 0.00000 0.00033 0.00033 -0.01332 D80 3.10537 0.00005 0.00000 0.00242 0.00242 3.10780 D81 -3.12819 -0.00002 0.00000 -0.00110 -0.00110 -3.12929 D82 0.00702 -0.00003 0.00000 -0.00158 -0.00158 0.00544 D83 0.01037 -0.00001 0.00000 -0.00053 -0.00053 0.00985 D84 -3.13761 -0.00002 0.00000 -0.00101 -0.00101 -3.13861 D85 0.00699 0.00000 0.00000 0.00022 0.00022 0.00721 D86 3.13807 0.00002 0.00000 0.00086 0.00086 3.13893 D87 -3.11220 -0.00004 0.00000 -0.00188 -0.00188 -3.11408 D88 0.01887 -0.00003 0.00000 -0.00124 -0.00124 0.01763 D89 3.14101 -0.00001 0.00000 -0.00046 -0.00046 3.14055 D90 0.00305 -0.00001 0.00000 -0.00059 -0.00059 0.00246 D91 0.00982 -0.00002 0.00000 -0.00107 -0.00107 0.00876 D92 -3.12813 -0.00002 0.00000 -0.00120 -0.00120 -3.12934 D93 3.13897 0.00001 0.00000 0.00026 0.00026 3.13923 D94 -0.00047 0.00002 0.00000 0.00108 0.00108 0.00061 D95 -0.00627 0.00001 0.00000 0.00040 0.00040 -0.00587 D96 3.13748 0.00003 0.00000 0.00121 0.00121 3.13870 D97 -0.00052 0.00000 0.00000 0.00017 0.00017 -0.00035 D98 -3.13565 0.00001 0.00000 0.00064 0.00063 -3.13502 D99 3.13889 -0.00001 0.00000 -0.00065 -0.00065 3.13824 D100 0.00376 -0.00000 0.00000 -0.00018 -0.00018 0.00358 D101 -3.10374 -0.00003 0.00000 -0.00207 -0.00207 -3.10581 D102 0.02393 0.00006 0.00000 0.00214 0.00215 0.02607 D103 -0.00189 -0.00000 0.00000 0.00026 0.00026 -0.00164 D104 3.12577 0.00009 0.00000 0.00447 0.00447 3.13025 D105 -0.02753 0.00006 0.00000 0.00276 0.00276 -0.02477 D106 3.10060 0.00004 0.00000 0.00201 0.00201 3.10261 D107 -3.12874 0.00001 0.00000 0.00034 0.00035 -3.12840 D108 -0.00061 -0.00000 0.00000 -0.00041 -0.00040 -0.00102 D109 -3.14080 -0.00001 0.00000 -0.00062 -0.00062 -3.14142 D110 0.00323 0.00000 0.00000 0.00000 0.00000 0.00323 D111 0.01481 -0.00011 0.00000 -0.00489 -0.00488 0.00993 D112 -3.12434 -0.00009 0.00000 -0.00426 -0.00426 -3.12860 D113 -3.14109 0.00001 0.00000 0.00050 0.00050 -3.14059 D114 -0.00174 0.00002 0.00000 0.00099 0.00099 -0.00075 D115 -0.00193 -0.00000 0.00000 -0.00013 -0.00013 -0.00206 D116 3.13741 0.00001 0.00000 0.00036 0.00036 3.13778 D117 -0.00060 -0.00000 0.00000 -0.00001 -0.00001 -0.00061 D118 3.14034 -0.00001 0.00000 -0.00029 -0.00029 3.14004 D119 -3.13990 -0.00001 0.00000 -0.00051 -0.00051 -3.14042 D120 0.00103 -0.00002 0.00000 -0.00080 -0.00079 0.00024 D121 3.13020 -0.00001 0.00000 -0.00046 -0.00046 3.12974 D122 0.00188 0.00000 0.00000 0.00029 0.00028 0.00217 D123 -0.01075 -0.00000 0.00000 -0.00019 -0.00019 -0.01094 D124 -3.13907 0.00001 0.00000 0.00056 0.00056 -3.13851 Item Value Threshold Converged? Maximum Force 0.002552 0.000002 NO RMS Force 0.000366 0.000001 NO Maximum Displacement 0.158667 0.000006 NO RMS Displacement 0.032997 0.000004 NO Predicted change in Energy=-1.107434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980686 7.886120 6.634673 2 9 0 -2.017010 10.824532 2.911202 3 9 0 2.324744 9.567268 -0.071962 4 8 0 1.089212 8.384146 4.411892 5 7 0 1.139201 11.128501 5.069359 6 7 0 2.170724 10.842056 5.889329 7 7 0 2.750163 12.464629 4.429946 8 7 0 -0.483274 7.357487 6.483461 9 7 0 3.729774 4.306563 12.064369 10 6 0 3.110432 11.668102 5.471243 11 6 0 1.506295 12.091764 4.202375 12 6 0 -0.089237 10.367162 5.138884 13 6 0 -0.056861 9.156267 4.170717 14 6 0 -1.342186 8.291435 4.351497 15 6 0 -1.314661 7.069545 3.423557 16 6 0 -1.467808 7.835218 5.781507 17 6 0 -2.207013 7.213430 8.012925 18 6 0 -0.880450 7.004454 7.758393 19 6 0 2.952289 4.765413 11.339924 20 6 0 0.108611 6.438900 8.693989 21 6 0 -0.144522 6.393538 10.070748 22 6 0 0.782537 5.843321 10.941342 23 6 0 1.986767 5.336235 10.439261 24 6 0 2.255775 5.386421 9.067521 25 6 0 1.319676 5.935413 8.204100 26 6 0 0.045775 9.668260 2.738125 27 6 0 1.156026 9.362744 1.951870 28 6 0 1.248424 9.874297 0.666171 29 6 0 0.273757 10.692543 0.117110 30 6 0 -0.837769 11.005171 0.892860 31 6 0 -0.929673 10.490927 2.175134 32 1 0 4.085689 11.702303 5.935190 33 1 0 0.839992 12.480601 3.444168 34 1 0 1.006707 8.013021 5.306753 35 1 0 -2.209757 8.912403 4.112597 36 1 0 -2.763531 6.991099 8.911106 37 1 0 -1.064507 6.808032 10.469352 38 1 0 0.586852 5.810843 12.007193 39 1 0 3.192224 4.993794 8.687385 40 1 0 1.516937 5.972965 7.139014 41 1 0 1.943692 8.736485 2.350327 42 1 0 0.390631 11.071794 -0.890928 43 1 0 -1.632837 11.640748 0.521042 44 1 0 -0.933083 11.019422 4.906823 45 1 0 -0.178816 10.019690 6.169897 46 1 0 -0.423684 6.472686 3.627703 47 1 0 -2.200495 6.450945 3.583164 48 1 0 -1.294405 7.384320 2.377655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.840162 0.000000 3 F 8.715090 5.415792 0.000000 4 O 4.663996 4.225656 4.799090 0.000000 5 N 5.471445 3.835584 5.502377 2.822455 0.000000 6 N 5.985826 5.138742 6.098016 3.064932 1.348497 7 N 7.659386 5.265211 5.370555 4.405614 2.188444 8 N 2.557222 5.209010 7.466035 2.796094 4.341965 9 N 9.344790 12.621011 13.301867 9.064196 10.108416 10 C 7.263516 5.792761 5.979794 3.998990 2.082890 11 C 6.613358 3.960642 5.031193 3.736882 1.346957 12 C 4.093095 2.981286 5.798281 2.418598 1.446903 13 C 4.029033 2.865601 4.882755 1.402791 2.475445 14 C 2.839340 2.991056 5.885671 2.433915 3.836867 15 C 3.708599 3.854313 5.630500 2.912660 5.020481 16 C 1.737609 4.180462 7.186553 2.952205 4.260206 17 C 1.717749 6.253298 9.562572 5.020271 5.932075 18 C 2.539896 6.275350 8.840574 4.120945 5.321434 19 C 8.190140 11.508701 12.396885 8.035167 9.115710 20 C 3.984845 7.562583 9.567645 4.804365 6.016014 21 C 4.698749 8.625487 10.910748 6.124318 7.005834 22 C 6.073078 9.855611 11.727704 7.013099 7.908256 23 C 6.756656 10.140183 11.335859 6.813556 7.943838 24 C 6.291881 9.259050 10.050592 5.658808 7.085445 25 C 4.976090 7.940512 9.093610 4.519983 6.068553 26 C 5.245815 2.371076 3.619460 2.353552 2.960158 27 C 6.420393 3.622885 2.345982 2.648363 3.582865 28 C 7.580319 4.075066 1.340736 4.034393 4.579632 29 C 7.806794 3.615519 2.347028 4.943563 5.046169 30 C 6.876699 2.344556 3.605543 4.792350 4.622420 31 C 5.556902 1.354765 4.061259 3.676617 3.614315 32 H 8.061400 6.867162 6.614014 4.723290 3.124212 33 H 6.773932 3.345007 4.801580 4.216580 2.135169 34 H 4.204614 4.773481 5.751825 0.972275 3.127320 35 H 2.829922 2.266437 6.204924 3.354376 4.128196 36 H 2.455681 7.159005 10.640616 6.084993 6.863558 37 H 4.420269 8.611920 11.411385 6.619325 7.258285 38 H 6.774812 10.707672 12.768594 8.035101 8.758774 39 H 7.119270 9.721004 9.919443 5.847819 7.412129 40 H 4.913567 7.341722 8.097514 3.665233 5.568277 41 H 6.582419 4.512392 2.588993 2.259276 3.709728 42 H 8.840191 4.507113 2.583621 5.985931 6.007379 43 H 7.300027 2.554733 4.507041 5.757927 5.351054 44 H 4.122587 2.279339 6.124581 3.358470 2.081508 45 H 3.552269 3.826986 6.740423 2.715416 2.043970 46 H 4.192603 4.689416 5.551380 2.560759 5.118359 47 H 3.461233 4.428709 6.599182 3.904642 5.936487 48 H 4.606251 3.555543 4.885092 3.289286 5.214077 6 7 8 9 10 6 N 0.000000 7 N 2.257941 0.000000 8 N 4.420285 6.383960 0.000000 9 N 9.125482 11.215975 7.629183 0.000000 10 C 1.319166 1.359614 5.702693 9.901775 0.000000 11 C 2.202056 1.318342 5.619174 11.285573 2.088724 12 C 2.428192 3.600577 3.319834 9.963837 3.469983 13 C 3.279885 4.346475 2.960781 10.008395 4.246460 14 C 4.605554 5.845428 2.480979 10.054470 5.699255 15 C 5.697348 6.829535 3.183886 10.379982 6.702327 16 C 4.721399 6.406984 1.300105 8.884854 5.978924 17 C 6.069692 8.061416 2.308958 7.753033 7.387792 18 C 5.246927 7.353464 1.381243 6.861065 6.550405 19 C 8.200330 10.347299 6.489003 1.157518 9.061652 20 C 5.613039 7.840235 2.465880 5.386941 6.836781 21 C 6.529467 8.778155 3.729957 4.831165 7.718238 22 C 7.241356 9.492710 4.875210 3.508422 8.322808 23 C 7.144913 9.354606 5.082806 2.596011 8.126276 24 C 6.314435 8.476589 4.250277 3.509966 7.288564 25 C 5.491593 7.676015 2.869411 4.833570 6.598412 26 C 3.977850 4.242128 4.432506 11.370948 4.567430 27 C 4.326842 4.278297 5.219548 11.595334 4.639004 28 C 5.391529 4.809474 6.570691 12.925776 5.456513 29 C 6.077776 5.279529 7.226764 13.980765 6.137196 30 C 5.834582 5.245403 6.684766 13.803493 6.081888 31 C 4.850876 4.745616 5.345970 12.560007 5.345327 32 H 2.099814 2.151867 6.328779 9.611997 1.080529 33 H 3.230247 2.149597 6.102019 12.225940 3.150252 34 H 3.114124 4.860581 2.008584 8.174246 4.220466 35 H 5.105777 6.108996 3.319565 10.941777 6.143631 36 H 6.950387 8.968900 3.350712 7.701481 8.258962 37 H 6.907726 9.111709 4.065349 5.637957 8.125976 38 H 8.077748 10.313461 5.835143 3.484837 9.132063 39 H 6.563135 8.610145 4.894243 3.487874 7.409227 40 H 5.069240 7.141541 2.519423 5.650900 6.144532 41 H 4.124258 4.344452 4.987444 10.824828 4.437992 42 H 7.013801 5.984904 8.303096 14.991930 6.944791 43 H 6.627480 5.930345 7.430899 14.690005 6.855934 44 H 3.260429 3.985265 4.012217 10.864400 4.133928 45 H 2.505063 4.193337 2.697841 9.091848 3.744934 46 H 5.562131 6.827905 2.990280 9.649903 6.548356 47 H 6.611188 7.835206 3.490328 10.568694 7.680463 48 H 6.024526 6.810284 4.185247 11.337874 6.879219 11 12 13 14 15 11 C 0.000000 12 C 2.529233 0.000000 13 C 3.325898 1.550697 0.000000 14 C 4.751692 2.549216 1.559704 0.000000 15 C 5.812661 3.913859 2.548474 1.534551 0.000000 16 C 5.427441 2.953669 2.516065 1.506267 2.483875 17 C 7.218524 4.763519 4.812518 3.913575 4.677531 18 C 6.650002 4.335395 4.263803 3.671029 4.357015 19 C 10.330098 8.892883 8.929284 8.928239 9.283574 20 C 7.354114 5.301808 5.279343 4.939022 5.495532 21 C 8.344626 6.333722 6.515422 6.143797 6.783168 22 C 9.218488 7.409024 7.584297 7.343961 7.900567 23 C 9.206887 7.596974 7.619955 7.541618 7.945055 24 C 8.318232 6.763213 6.598387 6.604946 6.887326 25 C 7.345018 5.569649 5.341997 5.242032 5.574906 26 C 3.185988 2.504064 1.524792 2.534769 3.012295 27 C 3.554576 3.566034 2.537126 3.625876 3.678167 28 C 4.181913 4.694403 3.808042 4.774761 4.694593 29 C 4.490697 5.045380 4.347549 5.128999 5.155752 30 C 4.198597 4.358449 3.843516 4.425039 4.703297 31 C 3.550538 3.083093 2.554500 3.121616 3.662325 32 H 3.131709 4.454964 5.172657 6.603327 7.545496 33 H 1.081681 2.863940 3.519007 4.809808 5.824300 34 H 4.255042 2.602164 1.931002 2.550946 3.134537 35 H 4.891364 2.768790 2.167443 1.093323 2.161504 36 H 8.149868 5.725322 5.872419 4.949861 5.676141 37 H 8.590800 6.483244 6.797232 6.301249 7.055083 38 H 10.060344 8.269874 8.544974 8.275518 8.881379 39 H 8.563810 7.227236 6.948599 7.087682 7.233854 40 H 6.787021 5.088151 4.628287 4.617374 4.798443 41 H 3.857368 3.816800 2.737198 3.872951 3.814102 42 H 5.312888 6.089780 5.430446 6.181916 6.127055 43 H 4.858989 5.032811 4.687907 5.096544 5.424179 44 H 2.756216 1.091500 2.186541 2.813835 4.236415 45 H 3.317262 1.091672 2.181076 2.765298 4.187587 46 H 5.969012 4.190760 2.762433 2.162261 1.091676 47 H 6.778093 4.713219 3.501308 2.171275 1.092174 48 H 5.773521 4.239595 2.808271 2.172831 1.092430 16 17 18 19 20 16 C 0.000000 17 C 2.431517 0.000000 18 C 2.223339 1.366831 0.000000 19 C 7.736728 6.609092 5.703556 0.000000 20 C 3.594073 2.534929 1.474257 4.229424 0.000000 21 C 4.714565 3.026670 2.502358 3.721805 1.400571 22 C 5.971231 4.403434 3.774244 2.455316 2.420637 23 C 6.314561 5.196033 4.265085 1.438493 2.790934 24 C 5.537108 4.936255 3.764008 2.456541 2.420238 25 C 4.153105 3.755983 2.486374 3.723938 1.400060 26 C 3.861754 6.238971 5.758198 10.318753 6.775325 27 C 4.887121 7.257132 6.589725 10.606487 7.423080 28 C 6.140229 8.543714 7.941518 11.955453 8.806077 29 C 6.578962 8.977881 8.562908 12.971390 9.575156 30 C 5.860411 8.182143 7.946263 12.745206 9.088679 31 C 4.510909 6.815672 6.582605 11.482356 7.745478 32 H 6.768994 8.004065 7.075054 8.866577 7.150631 33 H 5.689347 7.609262 7.180574 11.239612 8.037269 34 H 2.525911 4.276764 3.254090 7.122597 3.841588 35 H 2.120396 4.254301 4.324252 9.801965 5.699317 36 H 3.490821 1.079756 2.207922 6.597229 2.932792 37 H 4.815980 2.739288 2.724291 4.589645 2.159717 38 H 6.861406 5.072190 4.650805 2.670855 3.405949 39 H 6.183342 5.876516 4.635996 2.673142 3.405443 40 H 3.770877 4.021229 2.682362 4.600659 2.149053 41 H 4.921748 7.184223 6.342152 9.879248 6.992029 42 H 7.645300 10.045563 9.642078 13.997367 10.649596 43 H 6.494749 8.721188 8.627893 13.614029 9.843217 44 H 3.345169 5.075071 4.924854 9.777194 6.033982 45 H 2.565982 3.922427 3.479549 8.008772 4.390412 46 H 2.754189 4.791569 4.189750 8.590129 5.094284 47 H 2.699214 4.494909 4.413777 9.463589 5.608266 48 H 3.437962 5.711245 5.409990 10.257453 6.538987 21 22 23 24 25 21 C 0.000000 22 C 1.385680 0.000000 23 C 2.407506 1.399783 0.000000 24 C 2.789655 2.427013 1.398769 0.000000 25 C 2.416222 2.790966 2.408313 1.386784 0.000000 26 C 8.032894 9.081065 9.046623 7.954841 6.740464 27 C 8.742070 9.661078 9.430733 8.225149 7.131883 28 C 10.124330 11.047396 10.800577 9.578020 8.505308 29 C 10.850406 11.871723 11.754627 10.592129 9.440532 30 C 10.294726 11.412365 11.456379 10.390643 9.154848 31 C 8.930049 10.068679 10.167215 9.149211 7.884206 32 H 7.948617 8.384511 8.075825 7.283574 6.786443 33 H 9.051694 10.013211 10.064213 9.162638 8.107190 34 H 5.161754 6.042055 5.870974 4.754216 3.578969 35 H 6.790394 8.062559 8.392049 7.544853 6.169260 36 H 2.925928 4.244273 5.257297 5.271897 4.276319 37 H 1.084925 2.136589 3.387827 3.874324 3.402523 38 H 2.150409 1.084153 2.154861 3.406921 3.875057 39 H 3.873868 3.407141 2.153941 1.084249 2.150965 40 H 3.395938 3.874771 3.393788 2.146871 1.083850 41 H 8.333963 9.139158 8.774646 7.512724 6.519360 42 H 11.930248 12.941914 12.799121 11.617786 10.486423 43 H 10.997508 12.166627 12.297133 11.281853 10.014866 44 H 6.977590 8.133313 8.451746 7.694864 6.464836 45 H 5.326049 6.413497 6.697162 5.982528 4.802581 46 H 6.449576 7.439111 7.314309 6.160446 4.926598 47 H 6.805811 7.963069 8.110599 7.146309 5.831845 48 H 7.841400 8.945674 8.941489 7.832604 6.548298 26 27 28 29 30 26 C 0.000000 27 C 1.394343 0.000000 28 C 2.404539 1.386812 0.000000 29 C 2.823270 2.431689 1.385991 0.000000 30 C 2.443969 2.791825 2.383792 1.391048 0.000000 31 C 1.394719 2.381761 2.720535 2.392563 1.384602 32 H 5.538904 5.470219 6.257335 7.028549 7.081774 33 H 3.006416 3.471003 3.831045 3.819304 3.391305 34 H 3.203288 3.619294 5.005775 5.886379 5.642474 35 H 2.747348 4.024928 4.976154 5.029975 4.077834 36 H 7.291439 8.331782 9.611845 10.013000 9.171347 37 H 8.317782 9.165414 10.528722 11.137742 10.458326 38 H 10.054255 10.679395 12.065162 12.857026 12.350668 39 H 8.194173 8.282571 9.588407 10.697795 10.636359 40 H 5.931892 6.207038 7.562419 8.551435 8.359556 41 H 2.149576 1.082306 2.148114 3.406186 3.873974 42 H 3.906259 3.404142 2.143447 1.083343 2.166866 43 H 3.409385 3.874832 3.382761 2.167338 1.083669 44 H 2.736248 3.980038 4.904428 4.950218 4.015120 45 H 3.457022 4.472710 5.687632 6.106864 5.408559 46 H 3.350140 3.695448 4.810154 5.533343 5.309827 47 H 4.013843 4.733490 5.667735 6.010541 5.462209 48 H 2.672527 3.178060 3.949068 4.302736 3.940012 31 32 33 34 35 31 C 0.000000 32 H 6.384301 0.000000 33 H 2.949739 4.164792 0.000000 34 H 4.438088 4.846221 4.843169 0.000000 35 H 2.807866 7.123063 4.741286 3.546906 0.000000 36 H 7.809299 8.829684 8.544438 5.315108 5.198439 37 H 9.076119 8.428347 9.228129 5.691604 6.793255 38 H 10.994199 9.155347 10.857032 7.065533 8.931145 39 H 9.466674 7.305953 9.438040 5.031986 8.091081 40 H 7.144087 6.393199 7.513951 2.789147 5.629188 41 H 3.371200 5.122057 4.053769 3.184619 4.515272 42 H 3.388414 7.787611 4.580362 6.938797 6.038233 43 H 2.133670 7.875171 3.919808 6.559773 4.547083 44 H 2.782345 5.168358 2.723636 3.600164 2.588479 45 H 4.091941 4.590454 3.810991 2.485398 3.095689 46 H 4.302586 7.280648 6.142117 2.690327 3.062255 47 H 4.463070 8.522024 6.754304 3.961942 2.517770 48 H 3.134494 7.761858 5.627182 3.777565 2.486550 36 37 38 39 40 36 H 0.000000 37 H 2.312645 0.000000 38 H 4.712094 2.467049 0.000000 39 H 6.285722 4.958491 4.298449 0.000000 40 H 4.743345 4.295620 4.958882 2.482502 0.000000 41 H 8.261244 8.870556 10.181133 7.464910 5.545330 42 H 11.076132 12.221009 13.931175 11.684823 9.578444 43 H 9.658720 11.074611 13.070825 11.582416 9.265116 44 H 5.967597 6.978167 8.936149 8.223078 6.037550 45 H 4.833978 5.439165 7.237035 6.554486 4.493412 46 H 5.801550 6.879773 8.466113 6.392362 4.042899 47 H 5.384770 6.988388 8.896252 7.566887 5.166414 48 H 6.708124 8.115449 9.936949 8.102910 5.706672 41 42 43 44 45 41 H 0.000000 42 H 4.286187 0.000000 43 H 4.957074 2.532152 0.000000 44 H 4.474741 5.947174 4.484504 0.000000 45 H 4.554204 7.161456 6.054053 1.778690 0.000000 46 H 3.515814 6.498688 6.149980 4.750626 4.370807 47 H 4.890590 6.934240 6.052510 4.922336 4.849156 48 H 3.509184 5.207730 4.656042 4.443108 4.750875 46 47 48 46 H 0.000000 47 H 1.777502 0.000000 48 H 1.775346 1.773538 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2369825 0.0726913 0.0650747 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3129.4643041194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.014855 -0.007022 0.009931 Rot= 1.000000 0.000319 0.000220 -0.000209 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39858075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3080. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1721 1602. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3080. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2959 938. Error on total polarization charges = 0.00611 SCF Done: E(RM062X) = -1794.87271203 A.U. after 10 cycles NFock= 10 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 0.000403882 -0.000163455 -0.000231473 2 9 -0.000120468 -0.000302232 -0.000025883 3 9 0.000381031 -0.000144038 -0.000215469 4 8 0.001212947 0.001086642 -0.001148391 5 7 0.001616471 0.000237892 0.000637489 6 7 -0.000217433 -0.000706523 0.000651372 7 7 0.000380397 0.000781841 -0.000425263 8 7 -0.000390717 -0.000492249 0.000653602 9 7 -0.000070824 -0.000074619 0.000054341 10 6 -0.001475552 -0.000016189 -0.000731449 11 6 0.000053062 -0.000133570 0.000307137 12 6 -0.000220363 -0.000063750 -0.000294059 13 6 -0.000190997 0.000211109 0.000229368 14 6 0.000301740 -0.000015772 -0.000299342 15 6 -0.000122437 0.000031554 -0.000016335 16 6 -0.001142438 0.000573269 0.000032478 17 6 0.000234799 -0.000028543 -0.000061857 18 6 0.000059566 -0.000092357 0.000327095 19 6 0.000236557 0.000107909 -0.000051273 20 6 0.000140565 -0.000075907 0.000018189 21 6 -0.000069064 0.000046204 -0.000185821 22 6 0.000236391 -0.000127465 0.000068061 23 6 -0.000315645 0.000055481 -0.000053390 24 6 0.000201375 -0.000125205 0.000171649 25 6 -0.000282434 0.000168105 0.000043694 26 6 -0.000061331 -0.000362687 0.000105081 27 6 -0.000100017 -0.000115272 0.000095597 28 6 -0.000608351 0.000237612 0.000468955 29 6 0.000272608 -0.000077598 -0.000165885 30 6 -0.000069266 -0.000017634 0.000098279 31 6 -0.000160892 -0.000194514 0.000066313 32 1 -0.000133857 -0.000036742 -0.000036601 33 1 0.000211675 0.000119203 0.000002491 34 1 -0.000362033 -0.000535538 0.000236140 35 1 -0.000103236 0.000185252 -0.000151839 36 1 -0.000023253 0.000032184 -0.000069369 37 1 0.000017450 -0.000026460 -0.000005244 38 1 -0.000000653 0.000003566 -0.000045647 39 1 -0.000050744 0.000024170 0.000013109 40 1 0.000058860 -0.000058762 0.000014545 41 1 0.000058383 -0.000017522 0.000015953 42 1 -0.000063109 0.000025494 0.000034355 43 1 0.000022785 -0.000001202 -0.000027380 44 1 0.000200604 0.000176439 0.000004121 45 1 0.000100822 -0.000029965 -0.000131293 46 1 -0.000005514 -0.000019425 -0.000018514 47 1 -0.000031563 -0.000064953 -0.000005163 48 1 -0.000009777 0.000016219 0.000047522 ------------------------------------------------------------------- Cartesian Forces: Max 0.001616471 RMS 0.000351145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001159564 RMS 0.000293652 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= -5.60D-05 DEPred=-1.11D-04 R= 5.06D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 5.0454D-01 4.3315D-01 Trust test= 5.06D-01 RLast= 1.44D-01 DXMaxT set to 4.33D-01 ITU= 1 0 Eigenvalues --- 0.00215 0.00268 0.00309 0.00548 0.00702 Eigenvalues --- 0.01038 0.01106 0.01246 0.01281 0.01479 Eigenvalues --- 0.01574 0.01590 0.01697 0.01708 0.01793 Eigenvalues --- 0.02018 0.02096 0.02105 0.02151 0.02157 Eigenvalues --- 0.02179 0.02186 0.02187 0.02203 0.02209 Eigenvalues --- 0.02215 0.02217 0.02230 0.02241 0.02243 Eigenvalues --- 0.02254 0.02265 0.02269 0.02284 0.02368 Eigenvalues --- 0.02461 0.02521 0.02558 0.04216 0.04468 Eigenvalues --- 0.04650 0.05078 0.05392 0.05596 0.05666 Eigenvalues --- 0.05787 0.06351 0.07342 0.09360 0.12591 Eigenvalues --- 0.15354 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16398 Eigenvalues --- 0.17205 0.17522 0.18206 0.21952 0.22052 Eigenvalues --- 0.22382 0.22884 0.23426 0.23546 0.23679 Eigenvalues --- 0.23841 0.24507 0.24621 0.24712 0.24970 Eigenvalues --- 0.24988 0.24998 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.26522 0.27566 0.28879 0.29010 Eigenvalues --- 0.30735 0.31175 0.32833 0.33403 0.34480 Eigenvalues --- 0.34534 0.34540 0.34574 0.34633 0.34743 Eigenvalues --- 0.35258 0.35380 0.35492 0.35498 0.35529 Eigenvalues --- 0.35549 0.35604 0.35715 0.35781 0.36024 Eigenvalues --- 0.36114 0.38213 0.39769 0.41900 0.42533 Eigenvalues --- 0.43053 0.43207 0.44967 0.45766 0.45919 Eigenvalues --- 0.46727 0.46804 0.46858 0.47044 0.47220 Eigenvalues --- 0.47804 0.48009 0.48164 0.49504 0.52330 Eigenvalues --- 0.52778 0.53844 0.54206 0.56519 0.59341 Eigenvalues --- 0.62400 0.64702 1.29541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.81327538D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.91055 0.08945 Iteration 1 RMS(Cart)= 0.03929020 RMS(Int)= 0.00028448 Iteration 2 RMS(Cart)= 0.00052284 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28361 -0.00044 0.00007 -0.00147 -0.00140 3.28220 R2 3.24607 0.00010 0.00010 -0.00068 -0.00059 3.24549 R3 2.56013 0.00001 0.00011 -0.00094 -0.00083 2.55931 R4 2.53362 0.00046 -0.00029 0.00300 0.00271 2.53634 R5 2.65089 0.00024 -0.00025 0.00250 0.00225 2.65314 R6 1.83733 0.00045 -0.00010 0.00144 0.00134 1.83867 R7 2.54829 -0.00070 -0.00014 0.00032 0.00019 2.54848 R8 2.54538 0.00025 0.00027 -0.00198 -0.00172 2.54367 R9 2.73425 0.00049 -0.00032 0.00354 0.00322 2.73747 R10 2.49286 -0.00002 -0.00003 0.00021 0.00018 2.49304 R11 2.56930 0.00001 -0.00004 0.00032 0.00028 2.56958 R12 2.49131 -0.00047 -0.00037 0.00268 0.00231 2.49362 R13 2.45684 0.00062 -0.00005 0.00111 0.00106 2.45790 R14 2.61017 0.00007 -0.00005 0.00056 0.00051 2.61068 R15 2.18739 0.00002 -0.00004 0.00039 0.00034 2.18773 R16 2.04190 -0.00014 -0.00006 0.00026 0.00020 2.04210 R17 2.04408 -0.00009 0.00001 -0.00029 -0.00028 2.04380 R18 2.93039 0.00022 -0.00001 0.00059 0.00058 2.93098 R19 2.06264 -0.00005 0.00009 -0.00090 -0.00081 2.06183 R20 2.06296 -0.00012 0.00004 -0.00058 -0.00054 2.06242 R21 2.94741 0.00070 0.00012 0.00072 0.00084 2.94826 R22 2.88144 -0.00078 -0.00013 -0.00065 -0.00078 2.88066 R23 2.89988 0.00002 -0.00000 0.00007 0.00007 2.89995 R24 2.84643 0.00080 0.00002 0.00154 0.00156 2.84799 R25 2.06608 0.00022 0.00007 -0.00018 -0.00010 2.06598 R26 2.06297 0.00000 -0.00002 0.00021 0.00019 2.06316 R27 2.06391 0.00006 0.00005 -0.00027 -0.00023 2.06368 R28 2.06439 -0.00004 -0.00001 -0.00002 -0.00003 2.06437 R29 2.58294 -0.00022 -0.00003 -0.00009 -0.00012 2.58282 R30 2.04044 -0.00005 -0.00004 0.00024 0.00020 2.04064 R31 2.78594 0.00012 0.00000 0.00023 0.00023 2.78617 R32 2.71836 0.00010 0.00007 -0.00044 -0.00037 2.71799 R33 2.64670 -0.00009 -0.00012 0.00091 0.00079 2.64748 R34 2.64573 -0.00012 -0.00014 0.00099 0.00086 2.64659 R35 2.61856 0.00014 0.00000 0.00018 0.00018 2.61873 R36 2.05021 -0.00003 0.00003 -0.00033 -0.00030 2.04991 R37 2.64521 -0.00018 -0.00010 0.00062 0.00051 2.64572 R38 2.04875 -0.00004 0.00000 -0.00012 -0.00012 2.04864 R39 2.64329 -0.00013 -0.00008 0.00053 0.00045 2.64374 R40 2.62064 0.00017 0.00002 0.00008 0.00010 2.62074 R41 2.04893 -0.00006 -0.00000 -0.00007 -0.00008 2.04886 R42 2.04818 -0.00001 0.00001 -0.00006 -0.00005 2.04813 R43 2.63493 -0.00029 -0.00007 0.00015 0.00008 2.63501 R44 2.63564 -0.00018 -0.00001 -0.00015 -0.00017 2.63547 R45 2.62069 -0.00016 0.00002 -0.00039 -0.00037 2.62032 R46 2.04526 0.00006 0.00001 -0.00002 -0.00000 2.04526 R47 2.61914 -0.00007 0.00001 -0.00017 -0.00016 2.61898 R48 2.62870 0.00013 0.00002 0.00008 0.00009 2.62879 R49 2.04722 -0.00003 -0.00001 0.00004 0.00003 2.04725 R50 2.61652 -0.00001 -0.00004 0.00029 0.00026 2.61678 R51 2.04784 -0.00001 0.00001 -0.00008 -0.00007 2.04776 A1 1.56114 0.00030 -0.00005 0.00115 0.00110 1.56224 A2 1.87445 -0.00018 0.00034 -0.00364 -0.00330 1.87115 A3 1.91221 0.00050 0.00013 0.00026 0.00039 1.91260 A4 2.10419 -0.00027 -0.00036 0.00253 0.00216 2.10634 A5 2.26349 -0.00023 0.00022 -0.00235 -0.00214 2.26135 A6 1.79177 -0.00098 -0.00042 0.00083 0.00040 1.79217 A7 1.78904 -0.00090 -0.00029 0.00001 -0.00028 1.78876 A8 1.95469 0.00045 0.00014 0.00013 0.00028 1.95496 A9 2.00515 0.00115 0.00050 -0.00091 -0.00041 2.00474 A10 2.12549 -0.00062 -0.00024 0.00025 0.00001 2.12550 A11 2.15252 -0.00053 -0.00025 0.00065 0.00040 2.15292 A12 1.92655 0.00022 0.00009 -0.00018 -0.00009 1.92646 A13 2.14168 0.00012 0.00004 0.00027 0.00032 2.14199 A14 2.21495 -0.00034 -0.00014 -0.00012 -0.00025 2.21469 A15 1.94245 0.00085 0.00010 0.00182 0.00191 1.94436 A16 1.90892 -0.00035 0.00023 -0.00211 -0.00188 1.90704 A17 1.85723 -0.00036 -0.00033 0.00036 0.00003 1.85725 A18 1.92841 0.00003 -0.00009 0.00255 0.00246 1.93086 A19 1.92071 -0.00037 -0.00006 -0.00171 -0.00177 1.91894 A20 1.90452 0.00016 0.00015 -0.00106 -0.00091 1.90361 A21 1.91721 -0.00042 0.00012 -0.00095 -0.00083 1.91637 A22 1.92639 0.00104 0.00027 0.00349 0.00375 1.93014 A23 1.86644 -0.00043 -0.00035 -0.00040 -0.00075 1.86569 A24 1.92134 -0.00013 0.00025 -0.00151 -0.00126 1.92008 A25 1.90265 0.00088 -0.00006 0.00274 0.00267 1.90532 A26 1.92896 -0.00096 -0.00025 -0.00332 -0.00356 1.92540 A27 1.93546 -0.00024 -0.00007 0.00157 0.00149 1.93696 A28 1.92486 0.00116 0.00041 0.00360 0.00400 1.92886 A29 1.88985 -0.00042 -0.00018 -0.00228 -0.00246 1.88739 A30 1.91178 -0.00041 -0.00007 0.00119 0.00111 1.91289 A31 1.91171 0.00023 0.00001 -0.00191 -0.00191 1.90980 A32 1.88945 -0.00032 -0.00010 -0.00234 -0.00243 1.88702 A33 1.91442 0.00004 -0.00017 0.00163 0.00146 1.91588 A34 1.92631 0.00005 0.00017 -0.00128 -0.00111 1.92521 A35 1.92820 -0.00006 -0.00005 0.00014 0.00009 1.92829 A36 1.90177 -0.00004 0.00007 -0.00066 -0.00059 1.90118 A37 1.89805 0.00001 -0.00009 0.00082 0.00072 1.89877 A38 1.89458 0.00000 0.00007 -0.00065 -0.00058 1.89400 A39 1.98777 -0.00052 -0.00006 -0.00079 -0.00086 1.98691 A40 2.12926 -0.00031 -0.00018 0.00057 0.00039 2.12965 A41 2.16606 0.00083 0.00023 0.00014 0.00037 2.16643 A42 1.92579 0.00010 0.00006 -0.00044 -0.00038 1.92541 A43 2.11289 -0.00011 0.00008 -0.00105 -0.00096 2.11192 A44 2.24420 0.00001 -0.00015 0.00151 0.00135 2.24555 A45 1.99532 -0.00033 -0.00010 -0.00004 -0.00015 1.99517 A46 2.08393 0.00022 0.00004 0.00027 0.00031 2.08424 A47 2.20383 0.00011 0.00006 -0.00022 -0.00015 2.20368 A48 2.11181 -0.00006 0.00008 -0.00087 -0.00079 2.11102 A49 2.09004 0.00014 0.00002 0.00016 0.00018 2.09022 A50 2.08134 -0.00008 -0.00011 0.00071 0.00061 2.08194 A51 2.10545 0.00004 0.00006 -0.00043 -0.00037 2.10508 A52 2.09675 -0.00001 -0.00014 0.00116 0.00102 2.09777 A53 2.08081 -0.00003 0.00007 -0.00070 -0.00063 2.08018 A54 2.08754 0.00001 0.00012 -0.00102 -0.00090 2.08664 A55 2.10460 -0.00001 0.00012 -0.00109 -0.00096 2.10364 A56 2.09100 0.00001 -0.00024 0.00211 0.00187 2.09287 A57 2.09048 0.00004 0.00010 -0.00073 -0.00063 2.08986 A58 2.09344 -0.00005 0.00015 -0.00144 -0.00129 2.09215 A59 2.09926 0.00000 -0.00025 0.00217 0.00191 2.10117 A60 2.08859 -0.00001 0.00018 -0.00162 -0.00144 2.08715 A61 2.09086 0.00002 -0.00024 0.00215 0.00191 2.09277 A62 2.10374 -0.00000 0.00006 -0.00053 -0.00047 2.10326 A63 2.10413 0.00004 -0.00001 0.00020 0.00020 2.10432 A64 2.08153 0.00006 -0.00016 0.00163 0.00147 2.08300 A65 2.09750 -0.00010 0.00017 -0.00184 -0.00167 2.09583 A66 2.10577 -0.00010 -0.00015 0.00114 0.00098 2.10675 A67 2.12967 -0.00014 0.00003 -0.00054 -0.00052 2.12915 A68 2.04712 0.00025 0.00012 -0.00033 -0.00022 2.04689 A69 2.08864 -0.00013 -0.00001 -0.00043 -0.00044 2.08820 A70 2.09286 0.00008 -0.00012 0.00134 0.00122 2.09408 A71 2.10165 0.00005 0.00012 -0.00090 -0.00078 2.10087 A72 2.07079 -0.00012 0.00012 -0.00135 -0.00123 2.06956 A73 2.07332 0.00001 -0.00002 0.00018 0.00017 2.07348 A74 2.13908 0.00011 -0.00010 0.00117 0.00107 2.14014 A75 2.06426 -0.00007 0.00008 -0.00083 -0.00075 2.06351 A76 2.09373 0.00011 -0.00017 0.00180 0.00163 2.09535 A77 2.12520 -0.00004 0.00009 -0.00096 -0.00088 2.12432 A78 2.07833 -0.00005 -0.00000 -0.00004 -0.00005 2.07829 A79 2.12554 -0.00001 0.00010 -0.00100 -0.00090 2.12464 A80 2.07931 0.00006 -0.00010 0.00105 0.00094 2.08026 A81 2.07975 -0.00007 0.00009 -0.00098 -0.00089 2.07886 A82 2.05441 0.00019 -0.00000 0.00055 0.00055 2.05496 A83 2.14894 -0.00011 -0.00009 0.00047 0.00038 2.14933 A84 3.14200 -0.00016 -0.00021 -0.00468 -0.00490 3.13710 A85 3.14091 0.00016 0.00031 0.00426 0.00456 3.14548 D1 -0.00264 0.00007 0.00009 0.00301 0.00310 0.00045 D2 3.12436 -0.00010 -0.00037 -0.00256 -0.00293 3.12143 D3 0.00829 -0.00004 -0.00005 -0.00195 -0.00200 0.00629 D4 -3.10896 -0.00002 0.00015 -0.00259 -0.00245 -3.11140 D5 1.13381 0.00019 -0.00252 0.03440 0.03188 1.16569 D6 -0.98796 -0.00006 -0.00308 0.03464 0.03157 -0.95639 D7 -3.08700 0.00077 -0.00272 0.03691 0.03419 -3.05281 D8 0.00869 0.00000 0.00013 -0.00146 -0.00133 0.00736 D9 3.07121 0.00008 -0.00005 0.00358 0.00355 3.07476 D10 -0.01049 -0.00004 -0.00020 0.00128 0.00108 -0.00941 D11 3.13677 0.00004 -0.00041 0.00506 0.00465 3.14142 D12 -3.06357 -0.00013 0.00003 -0.00467 -0.00464 -3.06821 D13 0.08369 -0.00005 -0.00017 -0.00090 -0.00107 0.08262 D14 -1.58719 0.00019 -0.00025 0.00637 0.00612 -1.58106 D15 2.56036 -0.00018 -0.00036 0.00340 0.00304 2.56340 D16 0.50532 0.00001 -0.00047 0.00555 0.00508 0.51040 D17 1.45753 0.00032 -0.00048 0.01276 0.01228 1.46981 D18 -0.67812 -0.00005 -0.00059 0.00979 0.00920 -0.66892 D19 -2.73315 0.00013 -0.00070 0.01193 0.01123 -2.72192 D20 -0.00440 0.00003 -0.00003 0.00124 0.00121 -0.00319 D21 3.13060 0.00000 -0.00004 0.00049 0.00045 3.13104 D22 -0.00162 -0.00005 -0.00009 -0.00050 -0.00059 -0.00221 D23 -3.13650 -0.00002 -0.00008 0.00026 0.00019 -3.13631 D24 0.00717 0.00005 0.00017 -0.00048 -0.00031 0.00686 D25 -3.14038 -0.00003 0.00038 -0.00445 -0.00406 3.13874 D26 -0.00380 -0.00007 -0.00011 -0.00316 -0.00327 -0.00707 D27 -3.13045 0.00011 0.00037 0.00254 0.00291 -3.12754 D28 0.01056 0.00004 0.00007 0.00162 0.00169 0.01225 D29 3.13806 0.00003 -0.00003 0.00206 0.00202 3.14009 D30 0.93692 -0.00060 -0.00402 0.00165 -0.00237 0.93455 D31 3.06171 0.00035 -0.00345 0.00439 0.00094 3.06265 D32 -1.10290 -0.00035 -0.00364 0.00109 -0.00255 -1.10545 D33 3.06128 -0.00044 -0.00372 0.00195 -0.00177 3.05951 D34 -1.09712 0.00051 -0.00315 0.00470 0.00155 -1.09557 D35 1.02146 -0.00019 -0.00334 0.00140 -0.00194 1.01952 D36 -1.11754 -0.00045 -0.00363 0.00116 -0.00247 -1.12001 D37 1.00724 0.00049 -0.00306 0.00390 0.00084 1.00809 D38 3.12582 -0.00021 -0.00325 0.00061 -0.00264 3.12318 D39 -1.00009 0.00023 0.00096 0.02351 0.02447 -0.97563 D40 1.12075 0.00033 0.00110 0.02850 0.02959 1.15034 D41 -3.09796 0.00036 0.00111 0.02636 0.02747 -3.07049 D42 -3.11941 0.00015 0.00047 0.02342 0.02389 -3.09553 D43 -0.99857 0.00025 0.00061 0.02840 0.02901 -0.96956 D44 1.06591 0.00028 0.00062 0.02627 0.02689 1.09279 D45 1.06098 -0.00025 0.00054 0.02313 0.02366 1.08464 D46 -3.10137 -0.00015 0.00068 0.02811 0.02879 -3.07258 D47 -1.03689 -0.00012 0.00069 0.02597 0.02666 -1.01023 D48 -0.02369 0.00002 -0.00151 -0.02525 -0.02676 -0.05046 D49 -3.12607 -0.00013 -0.00130 -0.03377 -0.03507 3.12205 D50 2.04816 -0.00024 -0.00160 -0.02514 -0.02674 2.02143 D51 -1.05421 -0.00040 -0.00138 -0.03366 -0.03504 -1.08925 D52 -2.12109 -0.00043 -0.00148 -0.02734 -0.02882 -2.14991 D53 1.05972 -0.00058 -0.00127 -0.03585 -0.03712 1.02260 D54 1.00992 0.00050 -0.00025 0.00612 0.00587 1.01579 D55 3.10549 0.00051 -0.00017 0.00554 0.00537 3.11086 D56 -1.08223 0.00051 0.00001 0.00398 0.00399 -1.07824 D57 -1.11858 -0.00052 -0.00067 -0.00023 -0.00090 -1.11948 D58 0.97699 -0.00051 -0.00058 -0.00082 -0.00140 0.97559 D59 3.07245 -0.00052 -0.00041 -0.00237 -0.00278 3.06967 D60 3.09473 -0.00001 -0.00051 0.00305 0.00254 3.09727 D61 -1.09288 -0.00000 -0.00043 0.00247 0.00204 -1.09085 D62 1.00258 -0.00001 -0.00026 0.00091 0.00066 1.00324 D63 2.37771 -0.00002 -0.00093 0.00551 0.00457 2.38228 D64 -0.77999 -0.00023 -0.00145 -0.00065 -0.00210 -0.78209 D65 -1.77062 0.00017 -0.00081 0.01062 0.00981 -1.76081 D66 1.35486 -0.00004 -0.00132 0.00446 0.00314 1.35800 D67 0.31299 0.00001 -0.00089 0.00761 0.00671 0.31971 D68 -2.84471 -0.00019 -0.00141 0.00145 0.00004 -2.84467 D69 -0.01234 0.00002 -0.00000 0.00066 0.00066 -0.01168 D70 -3.13871 0.00002 0.00011 0.00018 0.00029 -3.13841 D71 3.10257 -0.00001 -0.00021 0.00132 0.00110 3.10368 D72 -0.02379 -0.00000 -0.00010 0.00083 0.00074 -0.02305 D73 2.84768 0.00001 -0.00012 0.00175 0.00163 2.84932 D74 -0.29641 0.00001 -0.00017 0.00220 0.00203 -0.29438 D75 -0.30984 0.00000 -0.00024 0.00225 0.00201 -0.30782 D76 2.82926 0.00000 -0.00029 0.00270 0.00241 2.83167 D77 3.12579 0.00001 -0.00008 0.00104 0.00095 3.12674 D78 -0.03628 0.00001 -0.00027 0.00258 0.00232 -0.03397 D79 -0.01332 0.00001 -0.00003 0.00059 0.00056 -0.01276 D80 3.10780 0.00001 -0.00022 0.00214 0.00192 3.10972 D81 -3.12929 -0.00001 0.00010 -0.00114 -0.00104 -3.13033 D82 0.00544 -0.00002 0.00014 -0.00171 -0.00157 0.00387 D83 0.00985 -0.00001 0.00005 -0.00070 -0.00065 0.00920 D84 -3.13861 -0.00002 0.00009 -0.00127 -0.00118 -3.13979 D85 0.00721 -0.00000 -0.00002 0.00010 0.00008 0.00730 D86 3.13893 -0.00001 -0.00008 0.00045 0.00037 3.13930 D87 -3.11408 -0.00000 0.00017 -0.00145 -0.00128 -3.11537 D88 0.01763 -0.00001 0.00011 -0.00111 -0.00100 0.01663 D89 3.14055 -0.00002 0.00004 -0.00081 -0.00077 3.13978 D90 0.00246 -0.00001 0.00005 -0.00071 -0.00065 0.00180 D91 0.00876 -0.00001 0.00010 -0.00113 -0.00104 0.00772 D92 -3.12934 -0.00000 0.00011 -0.00103 -0.00092 -3.13025 D93 3.13923 0.00002 -0.00002 0.00071 0.00068 3.13991 D94 0.00061 0.00001 -0.00010 0.00119 0.00110 0.00171 D95 -0.00587 0.00001 -0.00004 0.00060 0.00056 -0.00531 D96 3.13870 0.00000 -0.00011 0.00109 0.00098 3.13968 D97 -0.00035 -0.00000 -0.00001 0.00011 0.00009 -0.00026 D98 -3.13502 0.00001 -0.00006 0.00067 0.00061 -3.13440 D99 3.13824 0.00000 0.00006 -0.00038 -0.00032 3.13792 D100 0.00358 0.00001 0.00002 0.00018 0.00020 0.00378 D101 -3.10581 -0.00001 0.00019 -0.00299 -0.00281 -3.10863 D102 0.02607 -0.00007 -0.00019 -0.00187 -0.00206 0.02401 D103 -0.00164 0.00013 -0.00002 0.00513 0.00510 0.00346 D104 3.13025 0.00006 -0.00040 0.00625 0.00585 3.13610 D105 -0.02477 -0.00012 -0.00025 -0.00022 -0.00047 -0.02524 D106 3.10261 0.00004 -0.00018 0.00378 0.00360 3.10621 D107 -3.12840 -0.00026 -0.00003 -0.00850 -0.00853 -3.13693 D108 -0.00102 -0.00010 0.00004 -0.00450 -0.00446 -0.00548 D109 -3.14142 -0.00004 0.00006 -0.00203 -0.00197 3.13979 D110 0.00323 -0.00007 -0.00000 -0.00245 -0.00245 0.00078 D111 0.00993 0.00002 0.00044 -0.00318 -0.00274 0.00719 D112 -3.12860 -0.00000 0.00038 -0.00360 -0.00322 -3.13182 D113 -3.14059 -0.00005 -0.00004 -0.00162 -0.00166 3.14094 D114 -0.00075 0.00000 -0.00009 0.00073 0.00064 -0.00011 D115 -0.00206 -0.00003 0.00001 -0.00119 -0.00118 -0.00324 D116 3.13778 0.00003 -0.00003 0.00115 0.00112 3.13889 D117 -0.00061 0.00006 0.00000 0.00194 0.00194 0.00132 D118 3.14004 0.00009 0.00003 0.00275 0.00278 -3.14036 D119 -3.14042 -0.00000 0.00005 -0.00045 -0.00041 -3.14082 D120 0.00024 0.00003 0.00007 0.00037 0.00044 0.00068 D121 3.12974 0.00017 0.00004 0.00489 0.00493 3.13467 D122 0.00217 0.00001 -0.00003 0.00095 0.00092 0.00309 D123 -0.01094 0.00014 0.00002 0.00409 0.00411 -0.00683 D124 -3.13851 -0.00002 -0.00005 0.00015 0.00010 -3.13841 Item Value Threshold Converged? Maximum Force 0.001160 0.000002 NO RMS Force 0.000294 0.000001 NO Maximum Displacement 0.185650 0.000006 NO RMS Displacement 0.039248 0.000004 NO Predicted change in Energy=-9.224306D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974206 7.882926 6.615012 2 9 0 -2.053023 10.761163 2.925188 3 9 0 2.304338 9.665509 -0.098965 4 8 0 1.114688 8.367144 4.366616 5 7 0 1.177636 11.101019 5.072314 6 7 0 2.223331 10.797211 5.867885 7 7 0 2.774668 12.457816 4.440895 8 7 0 -0.476521 7.354938 6.482613 9 7 0 3.694888 4.330424 12.109608 10 6 0 3.154486 11.635727 5.455223 11 6 0 1.526870 12.086844 4.224944 12 6 0 -0.051959 10.338525 5.144196 13 6 0 -0.035706 9.143745 4.155330 14 6 0 -1.322023 8.280382 4.339897 15 6 0 -1.298068 7.054543 3.417018 16 6 0 -1.456209 7.832117 5.772511 17 6 0 -2.210261 7.216577 8.001358 18 6 0 -0.882096 7.006629 7.756491 19 6 0 2.926836 4.787434 11.373737 20 6 0 0.100685 6.444953 8.701185 21 6 0 -0.163813 6.403627 10.076358 22 6 0 0.757550 5.858163 10.956092 23 6 0 1.966750 5.352418 10.463943 24 6 0 2.247540 5.397606 9.094150 25 6 0 1.316701 5.941847 8.221992 26 6 0 0.044609 9.675626 2.729010 27 6 0 1.156018 9.407744 1.930686 28 6 0 1.223828 9.935271 0.650133 29 6 0 0.222747 10.731013 0.115936 30 6 0 -0.892164 11.002384 0.902373 31 6 0 -0.959338 10.473040 2.180178 32 1 0 4.137323 11.660528 5.903759 33 1 0 0.845835 12.495460 3.490820 34 1 0 1.029113 7.959158 5.245774 35 1 0 -2.187347 8.902369 4.095807 36 1 0 -2.773837 6.999016 8.896428 37 1 0 -1.088064 6.816000 10.466778 38 1 0 0.552417 5.828796 12.020194 39 1 0 3.187175 5.005316 8.721719 40 1 0 1.523051 5.974860 7.158508 41 1 0 1.963426 8.797828 2.314716 42 1 0 0.319942 11.123562 -0.889112 43 1 0 -1.708502 11.616735 0.541237 44 1 0 -0.896707 10.997331 4.937279 45 1 0 -0.128206 9.972268 6.169461 46 1 0 -0.411399 6.452596 3.625471 47 1 0 -2.187824 6.442004 3.577360 48 1 0 -1.274540 7.364814 2.369855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.769447 0.000000 3 F 8.724570 5.415954 0.000000 4 O 4.691354 4.224149 4.800254 0.000000 5 N 5.474837 3.893946 5.483819 2.824189 0.000000 6 N 6.005468 5.191144 6.073765 3.064004 1.348596 7 N 7.661982 5.336910 5.350562 4.415274 2.188629 8 N 2.556313 5.171364 7.509267 2.834422 4.331086 9 N 9.342787 12.599462 13.395746 9.105298 10.084692 10 C 7.279388 5.855262 5.954285 4.003682 2.083378 11 C 6.606439 4.032670 5.016324 3.745148 1.346050 12 C 4.090574 3.017761 5.787558 2.419099 1.448609 13 C 4.034165 2.863365 4.883346 1.403979 2.478706 14 C 2.839688 2.947887 5.896827 2.438402 3.839365 15 C 3.704433 3.814562 5.670680 2.906209 5.024250 16 C 1.736867 4.128286 7.209527 2.978641 4.255953 17 C 1.717437 6.193248 9.591356 5.058699 5.928409 18 C 2.539251 6.229694 8.884323 4.162859 5.311435 19 C 8.188397 11.483137 12.482228 8.074525 9.090050 20 C 3.984325 7.525309 9.626563 4.848867 6.000624 21 C 4.697612 8.584665 10.966716 6.171800 6.993242 22 C 6.072121 9.820089 11.794182 7.060009 7.891949 23 C 6.755057 10.111673 11.414542 6.855070 7.920782 24 C 6.292025 9.236812 10.135660 5.696586 7.060368 25 C 4.976149 7.914353 9.169483 4.559254 6.046228 26 C 5.237178 2.370008 3.619934 2.353497 2.967586 27 C 6.428587 3.621978 2.346181 2.649210 3.568960 28 C 7.577295 4.073785 1.342171 4.035243 4.573487 29 C 7.782680 3.615513 2.348298 4.944868 5.061067 30 C 6.833752 2.344688 3.606596 4.793008 4.656416 31 C 5.516896 1.354328 4.061795 3.676533 3.650406 32 H 8.083935 6.928285 6.585790 4.727103 3.124756 33 H 6.754907 3.425070 4.798167 4.228746 2.134404 34 H 4.231689 4.768219 5.753614 0.972982 3.150149 35 H 2.829276 2.200797 6.193040 3.356075 4.136513 36 H 2.454854 7.094296 10.668419 6.124671 6.860352 37 H 4.419499 8.565690 11.457008 6.668594 7.252244 38 H 6.772925 10.669381 12.832132 8.083106 8.744156 39 H 7.119092 9.705113 10.015052 5.879116 7.383360 40 H 4.915427 7.322431 8.179378 3.699249 5.545181 41 H 6.611340 4.512120 2.587460 2.261889 3.677840 42 H 8.812775 4.506793 2.586132 5.987665 6.022851 43 H 7.241138 2.556154 4.507774 5.758799 5.396889 44 H 4.102476 2.332671 6.114262 3.359947 2.081318 45 H 3.558593 3.853905 6.730865 2.715043 2.045247 46 H 4.189413 4.663591 5.618671 2.558072 5.121155 47 H 3.452823 4.370198 6.639720 3.903291 5.938656 48 H 4.602028 3.528402 4.919008 3.271105 5.222612 6 7 8 9 10 6 N 0.000000 7 N 2.257849 0.000000 8 N 4.417729 6.385782 0.000000 9 N 9.107355 11.212068 7.629640 0.000000 10 C 1.319260 1.359763 5.706566 9.896480 0.000000 11 C 2.201696 1.319566 5.612627 11.270771 2.089552 12 C 2.431267 3.602200 3.297485 9.932426 3.472860 13 C 3.281775 4.354632 2.968231 10.017780 4.251708 14 C 4.608548 5.851840 2.482449 10.056837 5.704509 15 C 5.693379 6.843308 3.187953 10.388048 6.705726 16 C 4.726509 6.408636 1.300667 8.885632 5.985535 17 C 6.085177 8.062072 2.309022 7.751024 7.402175 18 C 5.251573 7.353948 1.381512 6.860064 6.558839 19 C 8.180877 10.340320 6.488298 1.157699 9.054267 20 C 5.610291 7.839310 2.466435 5.385802 6.841498 21 C 6.535540 8.777603 3.730655 4.829269 7.729221 22 C 7.241033 9.490626 4.875990 3.506071 8.329772 23 C 7.129892 9.349681 5.082387 2.595986 8.122682 24 C 6.290080 8.472144 4.251092 3.510936 7.278633 25 C 5.471595 7.673344 2.870176 4.833840 6.591868 26 C 3.982125 4.257270 4.443726 11.396988 4.576632 27 C 4.309445 4.268971 5.253497 11.654848 4.623867 28 C 5.382089 4.810219 6.600540 12.993845 5.450494 29 C 6.090291 5.310313 7.240265 14.031090 6.158051 30 C 5.865553 5.299535 6.679498 13.825997 6.124128 31 C 4.881972 4.795099 5.335412 12.569293 5.385286 32 H 2.099993 2.152318 6.337250 9.614506 1.080634 33 H 3.229859 2.150455 6.092981 12.209358 3.150856 34 H 3.141293 4.892108 2.040046 8.208915 4.251851 35 H 5.117106 6.114073 3.319385 10.941863 6.152596 36 H 6.969221 8.968623 3.351246 7.700020 8.275627 37 H 6.925691 9.113839 4.066696 5.635033 8.145225 38 H 8.082574 10.311551 5.835462 3.482561 9.142759 39 H 6.528355 8.604382 4.894588 3.491567 7.391442 40 H 5.040950 7.140077 2.521852 5.651056 6.132551 41 H 4.085352 4.309787 5.040500 10.903924 4.397167 42 H 7.027546 6.017880 8.317404 15.050039 6.967606 43 H 6.671140 6.001130 7.414893 14.700821 6.913484 44 H 3.262010 3.982261 3.978899 10.815391 4.133760 45 H 2.510220 4.194349 2.658911 9.040564 3.748772 46 H 5.553909 6.846796 2.996952 9.661562 6.551975 47 H 6.608527 7.846147 3.493208 10.576593 7.683840 48 H 6.021018 6.828174 4.189476 11.347489 6.883056 11 12 13 14 15 11 C 0.000000 12 C 2.528704 0.000000 13 C 3.332915 1.551007 0.000000 14 C 4.755897 2.548708 1.560151 0.000000 15 C 5.827269 3.914137 2.550181 1.534588 0.000000 16 C 5.421847 2.940881 2.520609 1.507093 2.485553 17 C 7.207423 4.750600 4.820228 3.914965 4.677021 18 C 6.639543 4.314481 4.272236 3.672751 4.359628 19 C 10.312446 8.859741 8.936415 8.929076 9.289724 20 C 7.341776 5.275924 5.288372 4.941026 5.500048 21 C 8.330451 6.310480 6.525583 6.145783 6.786533 22 C 9.203080 7.382891 7.594384 7.346142 7.905348 23 C 9.190816 7.565458 7.627752 7.542742 7.950812 24 C 8.305086 6.730715 6.605961 6.607201 6.895405 25 C 7.333591 5.538667 5.349663 5.244261 5.582372 26 C 3.201388 2.506369 1.524381 2.531669 3.024271 27 C 3.546650 3.556995 2.537507 3.635372 3.710697 28 C 4.183345 4.689014 3.807801 4.778532 4.723792 29 C 4.519177 5.051031 4.347749 5.121890 5.169764 30 C 4.250560 4.374896 3.843148 4.405751 4.698260 31 C 3.600925 3.102714 2.553693 3.098980 3.651115 32 H 3.132832 4.458106 5.177391 6.608745 7.546022 33 H 1.081534 2.862177 3.528836 4.815332 5.848534 34 H 4.281080 2.615420 1.930325 2.540007 3.094906 35 H 4.894177 2.778768 2.165956 1.093268 2.160101 36 H 8.136636 5.713159 5.880071 4.950924 5.674937 37 H 8.577889 6.466188 6.808835 6.303795 7.056920 38 H 10.043836 8.245136 8.555165 8.277123 8.884896 39 H 8.551353 7.192620 6.954528 7.089379 7.242692 40 H 6.779540 5.057636 4.635799 4.621087 4.808656 41 H 3.828470 3.800196 2.739352 3.894007 3.858945 42 H 5.342111 6.095523 5.430704 6.174322 6.141468 43 H 4.925274 5.056203 4.687813 5.070545 5.408527 44 H 2.751033 1.091072 2.188276 2.814173 4.244745 45 H 3.315396 1.091387 2.179847 2.763147 4.178234 46 H 5.988406 4.187621 2.768425 2.163433 1.091776 47 H 6.788412 4.711664 3.502151 2.170417 1.092053 48 H 5.795414 4.246720 2.808420 2.172920 1.092415 16 17 18 19 20 16 C 0.000000 17 C 2.432128 0.000000 18 C 2.224233 1.366770 0.000000 19 C 7.736596 6.607832 5.702391 0.000000 20 C 3.595174 2.534883 1.474377 4.228124 0.000000 21 C 4.715292 3.025634 2.502264 3.721207 1.400988 22 C 5.972163 4.402685 3.774236 2.454932 2.420826 23 C 6.314673 5.194885 4.264111 1.438296 2.789829 24 C 5.538763 4.937088 3.764693 2.455661 2.420815 25 C 4.154770 3.756737 2.486999 3.722728 1.400513 26 C 3.861849 6.239312 5.766966 10.340840 6.790234 27 C 4.905705 7.279155 6.622633 10.660876 7.465354 28 C 6.151797 8.557148 7.969453 12.016495 8.846650 29 C 6.574141 8.969430 8.571453 13.014466 9.596443 30 C 5.838406 8.152626 7.933794 12.761655 9.087211 31 C 4.486225 6.786421 6.566372 11.486949 7.737744 32 H 6.779495 8.027480 7.091260 8.867094 7.163956 33 H 5.679110 7.586256 7.163028 11.219832 8.019464 34 H 2.543701 4.317200 3.296018 7.156335 3.885185 35 H 2.119278 4.253910 4.324132 9.800808 5.699430 36 H 3.491284 1.079862 2.208665 6.597411 2.933937 37 H 4.817071 2.738263 2.724779 4.588799 2.160583 38 H 6.861590 5.070440 4.650191 2.672116 3.405808 39 H 6.184630 5.877151 4.636366 2.673659 3.405788 40 H 3.774438 4.023664 2.684560 4.598777 2.150340 41 H 4.958110 7.228964 6.396742 9.953758 7.056403 42 H 7.639734 10.035283 9.650931 14.047059 10.672921 43 H 6.461672 8.675630 8.602088 13.618692 9.828797 44 H 3.321029 5.040645 4.886090 9.726782 5.990486 45 H 2.549786 3.909557 3.447032 7.956147 4.347870 46 H 2.757623 4.792490 4.194501 8.599547 5.101487 47 H 2.699327 4.491351 4.414620 9.469998 5.611673 48 H 3.439395 5.710637 5.412777 10.264713 6.543938 21 22 23 24 25 21 C 0.000000 22 C 1.385775 0.000000 23 C 2.407190 1.400055 0.000000 24 C 2.791314 2.428788 1.399006 0.000000 25 C 2.417403 2.791945 2.407558 1.386838 0.000000 26 C 8.045679 9.097592 9.067191 7.979309 6.762557 27 C 8.781722 9.706505 9.482586 8.281778 7.184621 28 C 10.161288 11.092926 10.856581 9.640531 8.560906 29 C 10.866725 11.897045 11.792035 10.637357 9.478449 30 C 10.287909 11.413230 11.468179 10.410403 9.168693 31 C 8.918669 10.062876 10.168753 9.156807 7.887686 32 H 7.971534 8.403355 8.080775 7.278329 6.784793 33 H 9.027687 9.989585 10.045096 9.151046 8.096638 34 H 5.213185 6.090621 5.907923 4.780807 3.606955 35 H 6.790096 8.062451 8.391177 7.545531 6.169964 36 H 2.925569 4.244344 5.257524 5.274262 4.278431 37 H 1.084767 2.136158 3.387325 3.875849 3.403837 38 H 2.149863 1.084092 2.156198 3.408973 3.875983 39 H 3.875492 3.409230 2.155287 1.084209 2.150695 40 H 3.397528 3.875726 3.392669 2.145884 1.083821 41 H 8.396454 9.207016 8.847642 7.589662 6.593238 42 H 11.947943 12.970149 12.841726 11.669093 10.528813 43 H 10.976388 12.153673 12.296717 11.290711 10.017495 44 H 6.931766 8.085402 8.402883 7.650019 6.422338 45 H 5.291532 6.373560 6.646385 5.926678 4.748151 46 H 6.455822 7.446999 7.323298 6.171662 4.937125 47 H 6.806988 7.966291 8.116201 7.155292 5.839903 48 H 7.845239 8.951136 8.948182 7.841626 6.556437 26 27 28 29 30 26 C 0.000000 27 C 1.394386 0.000000 28 C 2.404101 1.386615 0.000000 29 C 2.823780 2.432151 1.385906 0.000000 30 C 2.444265 2.792016 2.383228 1.391097 0.000000 31 C 1.394631 2.381561 2.719640 2.392691 1.384739 32 H 5.546997 5.454221 6.250244 7.048887 7.123395 33 H 3.028825 3.473359 3.842779 3.858932 3.456873 34 H 3.201501 3.619988 5.006281 5.886310 5.640714 35 H 2.729046 4.015127 4.957386 4.999187 4.035540 36 H 7.290057 8.352682 9.623113 10.000219 9.136332 37 H 8.326672 9.198799 10.556573 11.143855 10.442320 38 H 10.068866 10.722470 12.107527 12.878345 12.347419 39 H 8.221927 8.344165 9.659694 10.753183 10.665271 40 H 5.958348 6.264944 7.624522 8.597070 8.381437 41 H 2.150355 1.082305 2.147468 3.406142 3.874168 42 H 3.906806 3.405043 2.144369 1.083356 2.166403 43 H 3.409934 3.875008 3.381972 2.166819 1.083630 44 H 2.740334 3.972413 4.899414 4.956758 4.034912 45 H 3.457537 4.464877 5.682635 6.110976 5.420976 46 H 3.376316 3.749932 4.863706 5.569904 5.324187 47 H 4.019921 4.763237 5.693061 6.015639 5.443469 48 H 2.684958 3.205315 3.975744 4.318949 3.941019 31 32 33 34 35 31 C 0.000000 32 H 6.422705 0.000000 33 H 3.011081 4.165728 0.000000 34 H 4.435247 4.877915 4.867391 0.000000 35 H 2.764896 7.132853 4.740939 3.543683 0.000000 36 H 7.776200 8.857195 8.516662 5.358319 5.197373 37 H 9.058602 8.461399 9.201100 5.748751 6.793426 38 H 10.985460 9.179946 10.829623 7.117475 8.930233 39 H 9.480577 7.289412 9.431143 5.046247 8.091451 40 H 7.153996 6.382448 7.511910 2.799994 5.631829 41 H 3.371496 5.079578 4.037910 3.188638 4.517980 42 H 3.388255 7.810494 4.619791 6.939250 6.005798 43 H 2.134341 7.932984 3.999604 6.557825 4.498004 44 H 2.807207 5.168692 2.715343 3.610325 2.600518 45 H 4.105598 4.595167 3.806622 2.499039 3.112039 46 H 4.307329 7.280386 6.173733 2.640111 3.062123 47 H 4.439657 8.523650 6.771625 3.928619 2.514396 48 H 3.129921 7.760792 5.663575 3.732421 2.485197 36 37 38 39 40 36 H 0.000000 37 H 2.311131 0.000000 38 H 4.710764 2.465532 0.000000 39 H 6.288007 4.959987 4.301163 0.000000 40 H 4.746842 4.297684 4.959783 2.480515 0.000000 41 H 8.306403 8.927226 10.247068 7.545224 5.623647 42 H 11.060748 12.226766 13.954883 11.748277 9.629163 43 H 9.605597 11.043024 13.052909 11.601672 9.276959 44 H 5.931695 6.935093 8.887148 8.179506 6.001192 45 H 4.824515 5.417591 7.201575 6.494335 4.436681 46 H 5.801955 6.884288 8.472865 6.404381 4.056190 47 H 5.380164 6.986661 8.897550 7.577540 5.178169 48 H 6.706553 8.117643 9.941134 8.112971 5.717489 41 42 43 44 45 41 H 0.000000 42 H 4.286559 0.000000 43 H 4.957269 2.530553 0.000000 44 H 4.460495 5.953402 4.513076 0.000000 45 H 4.540187 7.165875 6.072768 1.777532 0.000000 46 H 3.585804 6.537143 6.153317 4.755101 4.352031 47 H 4.937313 6.939398 6.018773 4.926192 4.839812 48 H 3.541327 5.224119 4.648764 4.464259 4.748674 46 47 48 46 H 0.000000 47 H 1.777108 0.000000 48 H 1.775873 1.773058 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2381629 0.0726202 0.0647544 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.8400314297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.019212 0.002825 -0.003043 Rot= 1.000000 -0.000021 0.000385 -0.000388 Ang= -0.06 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 985. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2364 55. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 985. Iteration 1 A^-1*A deviation from orthogonality is 4.62D-15 for 1645 1456. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87265059 A.U. after 10 cycles NFock= 10 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 -0.000052797 0.000270958 -0.000203387 2 9 0.000022559 0.000958088 0.000173498 3 9 -0.000543700 0.000130959 0.000288267 4 8 -0.000428467 0.000097428 0.000465416 5 7 0.000681680 -0.000504914 0.000762027 6 7 -0.000339525 -0.001086143 0.000740789 7 7 -0.000529973 0.000469857 -0.000595774 8 7 -0.000144315 -0.000177110 -0.000464527 9 7 -0.000156594 0.000207417 -0.000346629 10 6 -0.001979832 0.000138390 -0.000965594 11 6 0.001415675 0.000619245 0.000253405 12 6 0.001129550 0.000146930 -0.000245346 13 6 -0.000268030 -0.000100318 0.000099832 14 6 -0.000121938 -0.000056291 0.000436701 15 6 0.000099400 0.000008341 0.000197090 16 6 -0.000225217 -0.000459858 0.000009067 17 6 0.000065957 -0.000019328 -0.000148391 18 6 0.000446481 -0.000145221 -0.000002109 19 6 0.000235838 -0.000373165 0.000677764 20 6 0.000228032 -0.000059645 0.000052327 21 6 0.000294800 -0.000196247 -0.000494342 22 6 0.000284554 -0.000072432 -0.000456905 23 6 0.000115326 0.000048383 -0.000041649 24 6 -0.000488004 0.000141949 0.000373821 25 6 -0.000450436 0.000168474 0.000191330 26 6 -0.000157003 -0.000701123 -0.000208847 27 6 -0.000007929 0.000115374 0.000264289 28 6 0.000512247 -0.000015499 -0.000270130 29 6 0.000113902 -0.000092113 -0.000057870 30 6 -0.000001257 -0.000063149 0.000141581 31 6 0.000117108 0.000065324 -0.000118187 32 1 -0.000205639 -0.000033207 -0.000081570 33 1 0.000183754 0.000021082 -0.000194899 34 1 0.000056873 0.000387036 0.000082535 35 1 0.000200174 -0.000373966 0.000231543 36 1 0.000094127 -0.000007966 -0.000109030 37 1 -0.000063050 0.000092248 -0.000071685 38 1 0.000186854 -0.000071678 0.000007212 39 1 -0.000003328 0.000013387 0.000177505 40 1 -0.000117821 0.000084099 0.000013183 41 1 0.000062190 0.000000349 0.000101363 42 1 0.000064335 -0.000034648 0.000061503 43 1 -0.000050577 -0.000013842 0.000050784 44 1 -0.000442590 0.000385229 -0.000536244 45 1 0.000213221 0.000113639 -0.000090680 46 1 -0.000096593 0.000013078 -0.000142219 47 1 -0.000108406 -0.000106669 -0.000014686 48 1 0.000158380 0.000067271 0.000007870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001979832 RMS 0.000376796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001703340 RMS 0.000367322 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= 6.14D-05 DEPred=-9.22D-05 R=-6.66D-01 Trust test=-6.66D-01 RLast= 1.31D-01 DXMaxT set to 2.17D-01 ITU= -1 1 0 Eigenvalues --- 0.00228 0.00300 0.00310 0.00613 0.00737 Eigenvalues --- 0.01075 0.01106 0.01205 0.01308 0.01530 Eigenvalues --- 0.01575 0.01664 0.01697 0.01711 0.01793 Eigenvalues --- 0.02019 0.02096 0.02105 0.02151 0.02157 Eigenvalues --- 0.02185 0.02186 0.02191 0.02204 0.02209 Eigenvalues --- 0.02215 0.02216 0.02232 0.02242 0.02250 Eigenvalues --- 0.02264 0.02267 0.02283 0.02368 0.02458 Eigenvalues --- 0.02516 0.02551 0.02645 0.04241 0.04531 Eigenvalues --- 0.04760 0.05338 0.05413 0.05591 0.05659 Eigenvalues --- 0.05834 0.06333 0.07413 0.09373 0.12577 Eigenvalues --- 0.15012 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16062 0.16668 Eigenvalues --- 0.17299 0.17694 0.19361 0.21890 0.22044 Eigenvalues --- 0.22394 0.22763 0.23346 0.23531 0.23710 Eigenvalues --- 0.23755 0.24445 0.24651 0.24862 0.24977 Eigenvalues --- 0.24995 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26481 0.27149 0.28024 0.29010 0.29040 Eigenvalues --- 0.30704 0.31562 0.32908 0.33417 0.34498 Eigenvalues --- 0.34534 0.34541 0.34633 0.34722 0.34865 Eigenvalues --- 0.35256 0.35381 0.35493 0.35498 0.35529 Eigenvalues --- 0.35549 0.35606 0.35717 0.35782 0.36026 Eigenvalues --- 0.36145 0.38298 0.39807 0.41893 0.42541 Eigenvalues --- 0.43063 0.43186 0.44774 0.45767 0.46202 Eigenvalues --- 0.46729 0.46759 0.46872 0.47055 0.47242 Eigenvalues --- 0.47806 0.48034 0.48217 0.49537 0.52387 Eigenvalues --- 0.52538 0.53803 0.54176 0.56303 0.59804 Eigenvalues --- 0.62993 0.64907 1.29555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.60458741D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37238 0.33908 0.28854 Iteration 1 RMS(Cart)= 0.05975136 RMS(Int)= 0.00037809 Iteration 2 RMS(Cart)= 0.00104477 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28220 -0.00031 0.00110 -0.00234 -0.00124 3.28097 R2 3.24549 0.00027 0.00068 -0.00076 -0.00008 3.24541 R3 2.55931 0.00028 0.00088 -0.00122 -0.00034 2.55897 R4 2.53634 -0.00062 -0.00263 0.00398 0.00134 2.53768 R5 2.65314 -0.00049 -0.00222 0.00327 0.00105 2.65419 R6 1.83867 -0.00009 -0.00117 0.00196 0.00079 1.83946 R7 2.54848 -0.00108 -0.00056 0.00002 -0.00054 2.54794 R8 2.54367 0.00082 0.00194 -0.00248 -0.00054 2.54312 R9 2.73747 -0.00084 -0.00304 0.00436 0.00132 2.73879 R10 2.49304 -0.00005 -0.00020 0.00028 0.00008 2.49312 R11 2.56958 -0.00008 -0.00029 0.00039 0.00009 2.56967 R12 2.49362 -0.00170 -0.00265 0.00315 0.00051 2.49413 R13 2.45790 -0.00018 -0.00084 0.00143 0.00059 2.45849 R14 2.61068 -0.00031 -0.00049 0.00059 0.00010 2.61078 R15 2.18773 -0.00041 -0.00036 0.00047 0.00011 2.18784 R16 2.04210 -0.00022 -0.00032 0.00023 -0.00009 2.04201 R17 2.04380 0.00002 0.00022 -0.00038 -0.00016 2.04364 R18 2.93098 -0.00042 -0.00039 0.00026 -0.00013 2.93085 R19 2.06183 0.00068 0.00081 -0.00066 0.00015 2.06198 R20 2.06242 -0.00014 0.00047 -0.00095 -0.00048 2.06194 R21 2.94826 0.00023 -0.00014 0.00102 0.00088 2.94914 R22 2.88066 -0.00027 0.00008 -0.00093 -0.00085 2.87982 R23 2.89995 -0.00002 -0.00006 0.00008 0.00002 2.89997 R24 2.84799 -0.00064 -0.00093 0.00128 0.00035 2.84835 R25 2.06598 -0.00042 0.00029 -0.00075 -0.00046 2.06552 R26 2.06316 -0.00012 -0.00020 0.00021 0.00001 2.06316 R27 2.06368 0.00015 0.00029 -0.00029 0.00001 2.06369 R28 2.06437 0.00001 -0.00001 -0.00000 -0.00001 2.06436 R29 2.58282 0.00014 -0.00001 0.00003 0.00001 2.58283 R30 2.04064 -0.00014 -0.00025 0.00025 -0.00001 2.04064 R31 2.78617 0.00010 -0.00014 0.00038 0.00024 2.78641 R32 2.71799 0.00033 0.00046 -0.00041 0.00005 2.71804 R33 2.64748 -0.00048 -0.00089 0.00102 0.00013 2.64762 R34 2.64659 -0.00066 -0.00098 0.00102 0.00004 2.64663 R35 2.61873 0.00017 -0.00010 0.00034 0.00023 2.61897 R36 2.04991 0.00006 0.00030 -0.00042 -0.00013 2.04978 R37 2.64572 -0.00056 -0.00066 0.00056 -0.00010 2.64562 R38 2.04864 -0.00003 0.00009 -0.00019 -0.00010 2.04854 R39 2.64374 -0.00039 -0.00055 0.00054 -0.00001 2.64372 R40 2.62074 0.00023 -0.00001 0.00024 0.00024 2.62098 R41 2.04886 -0.00007 0.00003 -0.00015 -0.00012 2.04874 R42 2.04813 -0.00003 0.00005 -0.00012 -0.00007 2.04806 R43 2.63501 -0.00018 -0.00027 0.00018 -0.00009 2.63492 R44 2.63547 0.00036 0.00006 0.00011 0.00017 2.63564 R45 2.62032 -0.00010 0.00029 -0.00061 -0.00032 2.62000 R46 2.04526 0.00008 0.00005 0.00003 0.00008 2.04534 R47 2.61898 -0.00019 0.00014 -0.00039 -0.00025 2.61873 R48 2.62879 0.00010 -0.00001 0.00014 0.00013 2.62893 R49 2.04725 -0.00006 -0.00005 0.00000 -0.00005 2.04720 R50 2.61678 -0.00013 -0.00028 0.00036 0.00008 2.61686 R51 2.04776 0.00001 0.00007 -0.00011 -0.00003 2.04773 A1 1.56224 -0.00043 -0.00085 0.00101 0.00017 1.56241 A2 1.87115 -0.00025 0.00315 -0.00575 -0.00260 1.86855 A3 1.91260 0.00065 0.00017 0.00103 0.00120 1.91380 A4 2.10634 -0.00039 -0.00253 0.00330 0.00078 2.10712 A5 2.26135 -0.00026 0.00205 -0.00376 -0.00171 2.25964 A6 1.79217 -0.00148 -0.00162 -0.00021 -0.00184 1.79034 A7 1.78876 -0.00094 -0.00077 -0.00096 -0.00173 1.78704 A8 1.95496 0.00005 0.00029 -0.00006 0.00023 1.95520 A9 2.00474 0.00154 0.00186 0.00022 0.00208 2.00682 A10 2.12550 -0.00080 -0.00080 -0.00043 -0.00122 2.12428 A11 2.15292 -0.00074 -0.00106 0.00021 -0.00085 2.15207 A12 1.92646 0.00024 0.00035 -0.00007 0.00028 1.92674 A13 2.14199 0.00009 -0.00005 0.00055 0.00050 2.14249 A14 2.21469 -0.00033 -0.00028 -0.00053 -0.00080 2.21389 A15 1.94436 0.00018 -0.00089 0.00225 0.00137 1.94573 A16 1.90704 -0.00004 0.00193 -0.00367 -0.00174 1.90530 A17 1.85725 -0.00016 -0.00110 0.00096 -0.00014 1.85712 A18 1.93086 -0.00031 -0.00183 0.00234 0.00051 1.93138 A19 1.91894 0.00015 0.00092 -0.00129 -0.00038 1.91857 A20 1.90361 0.00018 0.00106 -0.00073 0.00033 1.90393 A21 1.91637 0.00010 0.00091 -0.00179 -0.00088 1.91549 A22 1.93014 -0.00075 -0.00150 0.00262 0.00112 1.93126 A23 1.86569 0.00023 -0.00065 -0.00030 -0.00094 1.86475 A24 1.92008 0.00086 0.00159 -0.00009 0.00150 1.92158 A25 1.90532 -0.00105 -0.00187 0.00159 -0.00028 1.90504 A26 1.92540 0.00056 0.00144 -0.00205 -0.00061 1.92478 A27 1.93696 0.00007 -0.00118 0.00131 0.00014 1.93710 A28 1.92886 0.00001 -0.00119 0.00335 0.00217 1.93102 A29 1.88739 0.00006 0.00096 -0.00146 -0.00050 1.88689 A30 1.91289 -0.00047 -0.00092 -0.00024 -0.00115 1.91174 A31 1.90980 -0.00005 0.00122 -0.00264 -0.00143 1.90837 A32 1.88702 0.00040 0.00122 -0.00045 0.00077 1.88779 A33 1.91588 0.00017 -0.00146 0.00269 0.00123 1.91711 A34 1.92521 0.00008 0.00125 -0.00166 -0.00040 1.92480 A35 1.92829 -0.00015 -0.00022 -0.00014 -0.00035 1.92794 A36 1.90118 -0.00007 0.00058 -0.00093 -0.00035 1.90083 A37 1.89877 -0.00008 -0.00076 0.00080 0.00004 1.89881 A38 1.89400 0.00006 0.00060 -0.00079 -0.00019 1.89381 A39 1.98691 0.00041 0.00035 -0.00042 -0.00008 1.98684 A40 2.12965 0.00077 -0.00082 0.00204 0.00122 2.13087 A41 2.16643 -0.00118 0.00051 -0.00180 -0.00130 2.16513 A42 1.92541 0.00032 0.00045 -0.00018 0.00027 1.92569 A43 2.11192 -0.00013 0.00088 -0.00167 -0.00079 2.11113 A44 2.24555 -0.00019 -0.00135 0.00187 0.00053 2.24608 A45 1.99517 -0.00035 -0.00024 -0.00037 -0.00061 1.99456 A46 2.08424 0.00025 -0.00006 0.00062 0.00056 2.08480 A47 2.20368 0.00010 0.00030 -0.00025 0.00005 2.20373 A48 2.11102 0.00010 0.00076 -0.00112 -0.00036 2.11066 A49 2.09022 0.00018 -0.00003 0.00041 0.00038 2.09060 A50 2.08194 -0.00027 -0.00073 0.00071 -0.00002 2.08192 A51 2.10508 0.00019 0.00044 -0.00041 0.00003 2.10511 A52 2.09777 -0.00020 -0.00109 0.00136 0.00027 2.09805 A53 2.08018 0.00001 0.00062 -0.00092 -0.00030 2.07988 A54 2.08664 0.00019 0.00095 -0.00125 -0.00029 2.08634 A55 2.10364 0.00011 0.00100 -0.00131 -0.00031 2.10332 A56 2.09287 -0.00030 -0.00196 0.00256 0.00061 2.09348 A57 2.08986 0.00014 0.00071 -0.00091 -0.00019 2.08966 A58 2.09215 0.00033 0.00131 -0.00166 -0.00035 2.09180 A59 2.10117 -0.00047 -0.00202 0.00257 0.00055 2.10172 A60 2.08715 0.00031 0.00150 -0.00193 -0.00044 2.08671 A61 2.09277 -0.00032 -0.00199 0.00260 0.00062 2.09338 A62 2.10326 0.00001 0.00049 -0.00067 -0.00018 2.10308 A63 2.10432 0.00005 -0.00015 0.00033 0.00018 2.10450 A64 2.08300 -0.00017 -0.00144 0.00204 0.00060 2.08360 A65 2.09583 0.00012 0.00159 -0.00237 -0.00078 2.09506 A66 2.10675 -0.00097 -0.00111 0.00031 -0.00079 2.10596 A67 2.12915 0.00090 0.00043 0.00034 0.00078 2.12993 A68 2.04689 0.00007 0.00051 -0.00056 -0.00005 2.04685 A69 2.08820 0.00007 0.00026 -0.00043 -0.00018 2.08802 A70 2.09408 -0.00009 -0.00116 0.00176 0.00060 2.09468 A71 2.10087 0.00002 0.00089 -0.00130 -0.00041 2.10046 A72 2.06956 0.00009 0.00115 -0.00179 -0.00063 2.06892 A73 2.07348 -0.00007 -0.00016 0.00020 0.00003 2.07352 A74 2.14014 -0.00003 -0.00099 0.00159 0.00060 2.14074 A75 2.06351 0.00003 0.00074 -0.00120 -0.00046 2.06305 A76 2.09535 -0.00009 -0.00156 0.00244 0.00087 2.09623 A77 2.12432 0.00005 0.00082 -0.00124 -0.00041 2.12391 A78 2.07829 0.00010 0.00002 0.00012 0.00014 2.07843 A79 2.12464 0.00002 0.00090 -0.00140 -0.00050 2.12414 A80 2.08026 -0.00012 -0.00092 0.00128 0.00036 2.08062 A81 2.07886 0.00060 0.00086 -0.00067 0.00019 2.07906 A82 2.05496 -0.00037 -0.00035 0.00017 -0.00018 2.05477 A83 2.14933 -0.00024 -0.00053 0.00048 -0.00005 2.14927 A84 3.13710 0.00028 0.00239 0.00023 0.00262 3.13972 A85 3.14548 -0.00014 -0.00188 0.00202 0.00014 3.14562 D1 0.00045 -0.00002 -0.00165 0.00374 0.00209 0.00254 D2 3.12143 -0.00014 0.00064 -0.00533 -0.00470 3.11673 D3 0.00629 0.00002 0.00111 -0.00215 -0.00104 0.00525 D4 -3.11140 0.00001 0.00202 -0.00348 -0.00147 -3.11287 D5 1.16569 0.00036 -0.02812 0.04525 0.01712 1.18282 D6 -0.95639 -0.00030 -0.02974 0.04483 0.01510 -0.94130 D7 -3.05281 -0.00070 -0.03023 0.04600 0.01578 -3.03703 D8 0.00736 0.00007 0.00126 -0.00122 0.00004 0.00740 D9 3.07476 0.00006 -0.00237 0.00586 0.00348 3.07824 D10 -0.00941 -0.00008 -0.00134 0.00110 -0.00024 -0.00965 D11 3.14142 -0.00011 -0.00424 0.00578 0.00155 -3.14022 D12 -3.06821 -0.00007 0.00301 -0.00723 -0.00423 -3.07244 D13 0.08262 -0.00011 0.00011 -0.00255 -0.00244 0.08018 D14 -1.58106 -0.00019 -0.00463 0.00702 0.00238 -1.57868 D15 2.56340 0.00011 -0.00306 0.00508 0.00203 2.56542 D16 0.51040 -0.00000 -0.00470 0.00731 0.00261 0.51301 D17 1.46981 -0.00016 -0.00924 0.01600 0.00676 1.47656 D18 -0.66892 0.00015 -0.00767 0.01407 0.00640 -0.66252 D19 -2.72192 0.00003 -0.00931 0.01630 0.00699 -2.71493 D20 -0.00319 -0.00005 -0.00085 0.00101 0.00016 -0.00303 D21 3.13104 -0.00000 -0.00041 0.00067 0.00027 3.13131 D22 -0.00221 0.00001 0.00009 -0.00038 -0.00029 -0.00250 D23 -3.13631 -0.00004 -0.00037 -0.00003 -0.00040 -3.13671 D24 0.00686 0.00003 0.00074 -0.00044 0.00030 0.00716 D25 3.13874 0.00008 0.00379 -0.00537 -0.00157 3.13716 D26 -0.00707 0.00000 0.00170 -0.00422 -0.00252 -0.00959 D27 -3.12754 0.00010 -0.00063 0.00502 0.00439 -3.12316 D28 0.01225 0.00001 -0.00083 0.00253 0.00170 0.01395 D29 3.14009 0.00001 -0.00138 0.00302 0.00164 -3.14145 D30 0.93455 0.00007 -0.01148 0.00925 -0.00223 0.93232 D31 3.06265 -0.00023 -0.01172 0.01129 -0.00043 3.06222 D32 -1.10545 0.00034 -0.01014 0.00972 -0.00042 -1.10587 D33 3.05951 -0.00007 -0.01090 0.00775 -0.00315 3.05636 D34 -1.09557 -0.00037 -0.01114 0.00979 -0.00135 -1.09692 D35 1.01952 0.00019 -0.00956 0.00821 -0.00135 1.01817 D36 -1.12001 0.00006 -0.01016 0.00750 -0.00266 -1.12267 D37 1.00809 -0.00024 -0.01040 0.00954 -0.00086 1.00723 D38 3.12318 0.00032 -0.00882 0.00796 -0.00085 3.12232 D39 -0.97563 -0.00027 -0.01227 -0.03298 -0.04525 -1.02088 D40 1.15034 -0.00081 -0.01504 -0.03010 -0.04514 1.10521 D41 -3.07049 -0.00029 -0.01367 -0.02960 -0.04327 -3.11376 D42 -3.09553 -0.00048 -0.01348 -0.03240 -0.04588 -3.14140 D43 -0.96956 -0.00102 -0.01625 -0.02951 -0.04576 -1.01532 D44 1.09279 -0.00049 -0.01488 -0.02902 -0.04389 1.04890 D45 1.08464 -0.00009 -0.01311 -0.03300 -0.04610 1.03853 D46 -3.07258 -0.00063 -0.01587 -0.03012 -0.04599 -3.11857 D47 -1.01023 -0.00011 -0.01450 -0.02962 -0.04412 -1.05435 D48 -0.05046 0.00032 0.01192 0.00560 0.01752 -0.03294 D49 3.12205 0.00066 0.01782 0.00193 0.01975 -3.14138 D50 2.02143 0.00002 0.01163 0.00416 0.01579 2.03721 D51 -1.08925 0.00035 0.01754 0.00048 0.01803 -1.07122 D52 -2.14991 0.00076 0.01330 0.00378 0.01708 -2.13283 D53 1.02260 0.00110 0.01921 0.00010 0.01932 1.04192 D54 1.01579 -0.00014 -0.00449 0.00910 0.00461 1.02040 D55 3.11086 -0.00007 -0.00391 0.00861 0.00470 3.11557 D56 -1.07824 -0.00005 -0.00249 0.00647 0.00399 -1.07425 D57 -1.11948 0.00011 -0.00159 0.00416 0.00257 -1.11691 D58 0.97559 0.00018 -0.00101 0.00367 0.00266 0.97825 D59 3.06967 0.00021 0.00041 0.00154 0.00195 3.07162 D60 3.09727 -0.00006 -0.00325 0.00642 0.00317 3.10043 D61 -1.09085 0.00001 -0.00267 0.00593 0.00326 -1.08758 D62 1.00324 0.00003 -0.00125 0.00379 0.00254 1.00578 D63 2.38228 0.00006 -0.00588 0.00355 -0.00233 2.37996 D64 -0.78209 -0.00005 -0.00336 -0.00644 -0.00980 -0.79189 D65 -1.76081 -0.00015 -0.00876 0.00727 -0.00149 -1.76230 D66 1.35800 -0.00027 -0.00623 -0.00273 -0.00897 1.34903 D67 0.31971 -0.00025 -0.00710 0.00368 -0.00342 0.31629 D68 -2.84467 -0.00036 -0.00457 -0.00632 -0.01089 -2.85556 D69 -0.01168 -0.00003 -0.00042 0.00031 -0.00011 -0.01179 D70 -3.13841 -0.00002 0.00018 -0.00023 -0.00005 -3.13846 D71 3.10368 -0.00001 -0.00138 0.00171 0.00033 3.10401 D72 -0.02305 -0.00001 -0.00078 0.00117 0.00039 -0.02266 D73 2.84932 0.00002 -0.00141 0.00291 0.00150 2.85082 D74 -0.29438 0.00001 -0.00183 0.00352 0.00169 -0.29269 D75 -0.30782 0.00001 -0.00204 0.00347 0.00143 -0.30639 D76 2.83167 0.00001 -0.00246 0.00408 0.00162 2.83329 D77 3.12674 0.00000 -0.00086 0.00148 0.00062 3.12736 D78 -0.03397 -0.00003 -0.00232 0.00331 0.00098 -0.03298 D79 -0.01276 0.00000 -0.00045 0.00087 0.00043 -0.01233 D80 3.10972 -0.00002 -0.00191 0.00270 0.00079 3.11051 D81 -3.13033 0.00000 0.00097 -0.00154 -0.00057 -3.13090 D82 0.00387 0.00002 0.00144 -0.00215 -0.00071 0.00316 D83 0.00920 0.00000 0.00056 -0.00094 -0.00038 0.00881 D84 -3.13979 0.00001 0.00103 -0.00155 -0.00052 -3.14031 D85 0.00730 -0.00001 -0.00012 0.00002 -0.00010 0.00720 D86 3.13930 -0.00002 -0.00048 0.00045 -0.00003 3.13926 D87 -3.11537 0.00002 0.00135 -0.00182 -0.00047 -3.11584 D88 0.01663 0.00001 0.00099 -0.00139 -0.00040 0.01623 D89 3.13978 0.00001 0.00062 -0.00098 -0.00036 3.13942 D90 0.00180 0.00001 0.00058 -0.00086 -0.00028 0.00152 D91 0.00772 0.00001 0.00096 -0.00138 -0.00042 0.00730 D92 -3.13025 0.00001 0.00092 -0.00126 -0.00034 -3.13059 D93 3.13991 -0.00000 -0.00050 0.00091 0.00040 3.14031 D94 0.00171 -0.00002 -0.00100 0.00140 0.00040 0.00211 D95 -0.00531 -0.00000 -0.00047 0.00079 0.00032 -0.00498 D96 3.13968 -0.00002 -0.00096 0.00129 0.00032 3.14000 D97 -0.00026 -0.00000 -0.00010 0.00011 0.00001 -0.00025 D98 -3.13440 -0.00002 -0.00057 0.00071 0.00014 -3.13426 D99 3.13792 0.00001 0.00039 -0.00038 0.00001 3.13793 D100 0.00378 0.00000 -0.00007 0.00022 0.00014 0.00392 D101 -3.10863 0.00005 0.00236 -0.00189 0.00048 -3.10815 D102 0.02401 0.00012 0.00067 0.00139 0.00207 0.02608 D103 0.00346 -0.00025 -0.00328 0.00163 -0.00164 0.00182 D104 3.13610 -0.00018 -0.00496 0.00491 -0.00005 3.13605 D105 -0.02524 0.00035 -0.00050 0.00401 0.00351 -0.02173 D106 3.10621 -0.00011 -0.00284 0.00243 -0.00040 3.10581 D107 -3.13693 0.00069 0.00525 0.00044 0.00569 -3.13123 D108 -0.00548 0.00023 0.00292 -0.00114 0.00178 -0.00370 D109 3.13979 0.00010 0.00142 -0.00084 0.00058 3.14037 D110 0.00078 0.00009 0.00154 -0.00124 0.00030 0.00108 D111 0.00719 0.00003 0.00313 -0.00415 -0.00102 0.00617 D112 -3.13182 0.00002 0.00325 -0.00455 -0.00130 -3.13312 D113 3.14094 0.00009 0.00090 -0.00017 0.00073 -3.14151 D114 -0.00011 -0.00005 -0.00068 0.00039 -0.00030 -0.00041 D115 -0.00324 0.00010 0.00078 0.00024 0.00101 -0.00223 D116 3.13889 -0.00004 -0.00081 0.00079 -0.00002 3.13888 D117 0.00132 -0.00012 -0.00121 0.00030 -0.00091 0.00042 D118 -3.14036 -0.00023 -0.00166 -0.00036 -0.00201 3.14081 D119 -3.14082 0.00002 0.00040 -0.00026 0.00014 -3.14068 D120 0.00068 -0.00008 -0.00005 -0.00092 -0.00097 -0.00029 D121 3.13467 -0.00049 -0.00296 -0.00140 -0.00436 3.13031 D122 0.00309 -0.00005 -0.00066 0.00017 -0.00050 0.00259 D123 -0.00683 -0.00039 -0.00252 -0.00076 -0.00328 -0.01011 D124 -3.13841 0.00005 -0.00023 0.00081 0.00058 -3.13783 Item Value Threshold Converged? Maximum Force 0.001703 0.000002 NO RMS Force 0.000367 0.000001 NO Maximum Displacement 0.231739 0.000006 NO RMS Displacement 0.059884 0.000004 NO Predicted change in Energy=-1.300133D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972329 7.905130 6.654598 2 9 0 -2.028910 10.789988 2.881116 3 9 0 2.346668 9.542878 -0.057084 4 8 0 1.101799 8.415601 4.435546 5 7 0 1.142885 11.170019 5.057983 6 7 0 2.176679 10.894429 5.878508 7 7 0 2.740334 12.521539 4.415703 8 7 0 -0.479796 7.362193 6.495856 9 7 0 3.717716 4.245045 12.052877 10 6 0 3.107911 11.728825 5.457616 11 6 0 1.498662 12.135093 4.190149 12 6 0 -0.085561 10.404531 5.131693 13 6 0 -0.049213 9.179348 4.181421 14 6 0 -1.335471 8.315954 4.370139 15 6 0 -1.320491 7.096533 3.438591 16 6 0 -1.461763 7.856307 5.800058 17 6 0 -2.201874 7.216987 8.026568 18 6 0 -0.877090 7.001115 7.768848 19 6 0 2.945022 4.715771 11.330546 20 6 0 0.109261 6.421508 8.699080 21 6 0 -0.146005 6.364059 10.075490 22 6 0 0.778540 5.802616 10.941927 23 6 0 1.981438 5.296899 10.434685 24 6 0 2.253193 5.357469 9.063672 25 6 0 1.319082 5.917739 8.205069 26 6 0 0.053321 9.666631 2.741139 27 6 0 1.170791 9.361451 1.965057 28 6 0 1.260178 9.849131 0.670295 29 6 0 0.275989 10.640441 0.099708 30 6 0 -0.844137 10.950105 0.864413 31 6 0 -0.933198 10.460687 2.156761 32 1 0 4.083089 11.772370 5.921080 33 1 0 0.826621 12.520052 3.435363 34 1 0 0.994889 8.023639 5.320107 35 1 0 -2.201300 8.940344 4.135238 36 1 0 -2.760386 6.992963 8.923213 37 1 0 -1.065370 6.775821 10.477723 38 1 0 0.580267 5.760975 12.006866 39 1 0 3.187838 4.964831 8.679419 40 1 0 1.518670 5.962473 7.140759 41 1 0 1.965657 8.752663 2.376202 42 1 0 0.389596 11.001379 -0.915391 43 1 0 -1.647205 11.564762 0.475193 44 1 0 -0.927813 11.054629 4.889628 45 1 0 -0.178701 10.070161 6.166146 46 1 0 -0.435784 6.488670 3.638037 47 1 0 -2.212239 6.486835 3.598714 48 1 0 -1.300818 7.414422 2.393639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.842686 0.000000 3 F 8.718981 5.416086 0.000000 4 O 4.667257 4.225554 4.796268 0.000000 5 N 5.490325 3.865677 5.500963 2.824170 0.000000 6 N 6.004207 5.165486 6.089896 3.063020 1.348310 7 N 7.678437 5.300841 5.388248 4.420850 2.188828 8 N 2.555916 5.216884 7.462259 2.802853 4.381793 9 N 9.343144 12.648367 13.289017 9.069745 10.174162 10 C 7.281671 5.822946 5.980783 4.005816 2.081657 11 C 6.629921 3.995828 5.047542 3.748645 1.345763 12 C 4.110921 2.998379 5.794963 2.418736 1.449306 13 C 4.035448 2.864290 4.882349 1.404535 2.480369 14 C 2.840217 2.969662 5.887597 2.440183 3.842014 15 C 3.704740 3.801874 5.626047 2.932805 5.028314 16 C 1.736212 4.177124 7.187127 2.957457 4.279669 17 C 1.717395 6.266732 9.562659 5.024576 5.968784 18 C 2.539454 6.290642 8.837329 4.126459 5.367388 19 C 8.188502 11.533820 12.382937 8.039107 9.178784 20 C 3.984626 7.583146 9.561347 4.810328 6.072424 21 C 4.697394 8.654086 10.908133 6.129829 7.066391 22 C 6.072132 9.885967 11.722919 7.018916 7.972614 23 C 6.755127 10.164317 11.324264 6.818338 8.006600 24 C 6.292878 9.277537 10.035666 5.665460 7.145914 25 C 4.976937 7.955649 9.080790 4.527232 6.125492 26 C 5.250962 2.370065 3.620057 2.352743 2.969022 27 C 6.424804 3.621874 2.346201 2.646263 3.583000 28 C 7.583214 4.073210 1.342882 4.032023 4.583700 29 C 7.810255 3.615405 2.348817 4.942810 5.061270 30 C 6.879485 2.344443 3.607033 4.792011 4.645713 31 C 5.560527 1.354147 4.062143 3.676473 3.637356 32 H 8.079141 6.896592 6.612430 4.728932 3.122909 33 H 6.789183 3.384431 4.834387 4.233510 2.134363 34 H 4.187330 4.769144 5.748877 0.973402 3.160747 35 H 2.830782 2.241367 6.214711 3.357976 4.123892 36 H 2.454300 7.173521 10.640950 6.089296 6.900966 37 H 4.419063 8.645831 11.414060 6.625209 7.318398 38 H 6.772379 10.741420 12.765652 8.040144 8.823904 39 H 7.119896 9.734847 9.899120 5.854044 7.470007 40 H 4.917250 7.350836 8.081697 3.675567 5.621184 41 H 6.588376 4.512450 2.586598 2.258487 3.703041 42 H 8.842738 4.506364 2.587286 5.985483 6.023045 43 H 7.303006 2.556255 4.508033 5.758354 5.379813 44 H 4.149037 2.305769 6.121893 3.360056 2.080733 45 H 3.567955 3.838340 6.736773 2.715184 2.045557 46 H 4.188086 4.648905 5.542937 2.590994 5.140377 47 H 3.453654 4.366427 6.594536 3.924700 5.942940 48 H 4.603316 3.487435 4.882676 3.308219 5.212958 6 7 8 9 10 6 N 0.000000 7 N 2.259423 0.000000 8 N 4.462584 6.427683 0.000000 9 N 9.203909 11.304072 7.629954 0.000000 10 C 1.319303 1.359812 5.746047 9.993813 0.000000 11 C 2.202160 1.319835 5.657839 11.357796 2.088350 12 C 2.432173 3.602783 3.357406 10.015337 3.472499 13 C 3.282712 4.359667 2.973897 10.024815 4.253932 14 C 4.610738 5.856723 2.482038 10.056414 5.707358 15 C 5.710289 6.846585 3.181857 10.378845 6.719027 16 C 4.740738 6.429498 1.300978 8.886279 5.999632 17 C 6.108147 8.099508 2.308618 7.751461 7.426306 18 C 5.296865 7.403000 1.381567 6.860107 6.601005 19 C 8.275922 10.430099 6.489003 1.157756 9.148812 20 C 5.677752 7.904444 2.466997 5.385712 6.904101 21 C 6.598012 8.847525 3.731148 4.829971 7.790600 22 C 7.315706 9.569961 4.876806 3.506991 8.403784 23 C 7.220056 9.433954 5.083059 2.596074 8.210349 24 C 6.388196 8.553644 4.252274 3.509652 7.370778 25 C 5.560198 7.745284 2.871205 4.832905 6.672116 26 C 3.982364 4.263180 4.437628 11.381118 4.578473 27 C 4.321681 4.295962 5.220115 11.594332 4.642721 28 C 5.390556 4.833291 6.568830 12.923174 5.464961 29 C 6.088650 5.314070 7.226952 13.986594 6.157235 30 C 5.854023 5.284837 6.687227 13.818468 6.109223 31 C 4.869380 4.779620 5.351073 12.577691 5.369765 32 H 2.099284 2.151837 6.371808 9.715609 1.080586 33 H 3.230211 2.150201 6.138147 12.292100 3.149576 34 H 3.154342 4.908730 1.998647 8.186681 4.267572 35 H 5.101385 6.109285 3.320640 10.943929 6.141012 36 H 6.990442 9.007814 3.351043 7.701405 8.299136 37 H 6.973277 9.178493 4.067185 5.635943 8.194510 38 H 8.152156 10.392154 5.835997 3.484788 9.213951 39 H 6.635335 8.688116 4.895593 3.489854 7.492531 40 H 5.133268 7.206923 2.523684 5.649271 6.213652 41 H 4.110698 4.354781 4.988507 10.817873 4.433666 42 H 7.025821 6.021413 8.302174 14.996680 6.966608 43 H 6.653364 5.974408 7.434569 14.710656 6.889310 44 H 3.262118 3.978910 4.051514 10.920783 4.130886 45 H 2.511964 4.194528 2.744532 9.152466 3.749000 46 H 5.590651 6.862069 2.988664 9.648572 6.582391 47 H 6.624722 7.849401 3.487268 10.567064 7.696621 48 H 6.028909 6.819259 4.183897 11.337174 6.887592 11 12 13 14 15 11 C 0.000000 12 C 2.528065 0.000000 13 C 3.336528 1.550938 0.000000 14 C 4.759258 2.550371 1.560617 0.000000 15 C 5.822332 3.915928 2.550698 1.534599 0.000000 16 C 5.446461 2.972220 2.523038 1.507280 2.484701 17 C 7.252575 4.797866 4.823895 3.915080 4.673423 18 C 6.693953 4.377710 4.277816 3.672892 4.353945 19 C 10.398248 8.942718 8.944214 8.929234 9.281465 20 C 7.409855 5.350578 5.295284 4.941245 5.492958 21 C 8.405177 6.385155 6.532631 6.146198 6.779703 22 C 9.284683 7.462112 7.602101 7.346721 7.898114 23 C 9.272982 7.647360 7.635461 7.542897 7.942717 24 C 8.381929 6.811980 6.613941 6.607602 6.887460 25 C 7.403197 5.616936 5.357245 5.244500 5.574604 26 C 3.206548 2.505700 1.523933 2.531149 2.996531 27 C 3.570942 3.562866 2.536502 3.627511 3.675274 28 C 4.203792 4.692925 3.806720 4.772512 4.679755 29 C 4.523343 5.050470 4.347520 5.122170 5.124077 30 C 4.237149 4.368382 3.843179 4.412514 4.658682 31 C 3.585003 3.093842 2.553920 3.108174 3.620858 32 H 3.131605 4.457775 5.179391 6.611583 7.564712 33 H 1.081450 2.860951 3.533269 4.819014 5.833066 34 H 4.293559 2.621358 1.929357 2.533470 3.124198 35 H 4.888676 2.759187 2.165811 1.093024 2.158884 36 H 8.184307 5.759263 5.883480 4.950876 5.671429 37 H 8.650413 6.535105 6.815639 6.304565 7.051052 38 H 10.127877 8.323097 8.562658 8.277534 8.877609 39 H 8.626674 7.272678 6.962229 7.089446 7.234325 40 H 6.841618 5.132424 4.643729 4.621831 4.801351 41 H 3.866435 3.811679 2.738719 3.881231 3.830170 42 H 5.346202 6.095016 5.430455 6.174479 6.093388 43 H 4.901292 5.046569 4.688274 5.081588 5.371549 44 H 2.746717 1.091151 2.188646 2.817161 4.233937 45 H 3.313918 1.091133 2.179322 2.764236 4.193531 46 H 5.994081 4.205666 2.772085 2.164342 1.091779 47 H 6.784055 4.713928 3.502550 2.170137 1.092056 48 H 5.774883 4.232557 2.806715 2.172674 1.092412 16 17 18 19 20 16 C 0.000000 17 C 2.431839 0.000000 18 C 2.224708 1.366775 0.000000 19 C 7.737508 6.607791 5.702371 0.000000 20 C 3.595983 2.535035 1.474505 4.227966 0.000000 21 C 4.715649 3.025255 2.502184 3.721085 1.401059 22 C 5.972891 4.402571 3.774380 2.454771 2.421018 23 C 6.315534 5.194792 4.264062 1.438323 2.789645 24 C 5.540422 4.937714 3.765211 2.455427 2.421065 25 C 4.156348 3.757266 2.487401 3.722502 1.400535 26 C 3.863902 6.246793 5.766151 10.327191 6.784616 27 C 4.889073 7.260545 6.591584 10.603897 7.424094 28 C 6.139607 8.545685 7.941571 11.951194 8.805373 29 C 6.577627 8.983037 8.566796 12.975253 9.580000 30 C 5.857785 8.189999 7.954044 12.757923 9.099405 31 C 4.509522 6.825376 6.592974 11.497956 7.759100 32 H 6.789373 8.042721 7.126184 8.963990 7.220826 33 H 5.707802 7.640252 7.220830 11.301696 8.087865 34 H 2.508684 4.265550 3.247490 7.132348 3.842996 35 H 2.119829 4.255867 4.326345 9.803270 5.701919 36 H 3.490828 1.079859 2.208943 6.597919 2.934564 37 H 4.817170 2.737596 2.724741 4.588504 2.160756 38 H 6.861834 5.069818 4.650015 2.672438 3.405819 39 H 6.186286 5.877705 4.636726 2.673849 3.405867 40 H 3.777177 4.025035 2.685691 4.598159 2.150700 41 H 4.926810 7.187020 6.342694 9.870965 6.989942 42 H 7.643053 10.049675 9.644822 14.000073 10.653256 43 H 6.491627 8.731212 8.638134 13.632166 9.857513 44 H 3.367974 5.117726 4.972268 9.831856 6.087139 45 H 2.584844 3.961692 3.532059 8.068344 4.450994 46 H 2.756338 4.786306 4.185803 8.587650 5.090751 47 H 2.698996 4.487663 4.408755 9.461249 5.604226 48 H 3.438729 5.707957 5.407702 10.255642 6.537032 21 22 23 24 25 21 C 0.000000 22 C 1.385899 0.000000 23 C 2.407045 1.400002 0.000000 24 C 2.791622 2.429115 1.398999 0.000000 25 C 2.417469 2.792102 2.407353 1.386963 0.000000 26 C 8.046081 9.094475 9.055543 7.961328 6.746175 27 C 8.746281 9.664541 9.429334 8.221545 7.128737 28 C 10.128216 11.050460 10.797516 9.571305 8.498948 29 C 10.861941 11.883216 11.758986 10.591119 9.438688 30 C 10.313251 11.431798 11.468772 10.397062 9.159119 31 C 8.950324 10.089936 10.182526 9.159768 7.892602 32 H 8.024599 8.471535 8.168311 7.373966 6.865351 33 H 9.106785 10.073468 10.124132 9.220389 8.159850 34 H 5.164253 6.048521 5.879396 4.765089 3.586491 35 H 6.793237 8.065717 8.393630 7.547779 6.171933 36 H 2.925448 4.244541 5.257953 5.275466 4.279474 37 H 1.084699 2.136029 3.387049 3.876097 3.403951 38 H 2.149743 1.084039 2.156478 3.409383 3.876092 39 H 3.875740 3.409625 2.155605 1.084147 2.150648 40 H 3.397802 3.875852 3.392211 2.145496 1.083786 41 H 8.333282 9.136940 8.768222 7.505484 6.513874 42 H 11.941150 12.952776 12.802316 11.615009 10.482849 43 H 11.021190 12.191763 12.314408 11.291837 10.021912 44 H 7.036038 8.193021 8.506636 7.745907 6.513703 45 H 5.386950 6.475827 6.758007 6.043115 4.862424 46 H 6.445177 7.435864 7.311478 6.160174 4.925779 47 H 6.799486 7.958372 8.107612 7.147119 5.832032 48 H 7.838858 8.943986 8.939549 7.832713 6.548027 26 27 28 29 30 26 C 0.000000 27 C 1.394338 0.000000 28 C 2.403789 1.386445 0.000000 29 C 2.824012 2.432286 1.385774 0.000000 30 C 2.444348 2.791984 2.382849 1.391168 0.000000 31 C 1.394719 2.381562 2.719279 2.392888 1.384783 32 H 5.548441 5.472123 6.264057 7.047244 7.107993 33 H 3.036767 3.501002 3.868771 3.868170 3.444700 34 H 3.199540 3.616220 5.002354 5.883625 5.639099 35 H 2.748513 4.032123 4.981321 5.031183 4.071772 36 H 7.299554 8.335456 9.614223 10.018878 9.180155 37 H 8.334446 9.173406 10.537507 11.155166 10.482811 38 H 10.069038 10.684104 12.070341 12.871759 12.373773 39 H 8.197274 8.275349 9.576968 10.691251 10.637417 40 H 5.935039 6.201770 7.552471 8.544240 8.357742 41 H 2.150709 1.082347 2.147105 3.406040 3.874171 42 H 3.907025 3.405380 2.144759 1.083332 2.166201 43 H 3.410161 3.874968 3.381469 2.166572 1.083612 44 H 2.739556 3.977952 4.903396 4.956211 4.027441 45 H 3.456493 4.469065 5.685385 6.110126 5.415301 46 H 3.338126 3.692264 4.793378 5.501236 5.269169 47 H 3.997412 4.730449 5.651403 5.973840 5.410073 48 H 2.650829 3.175446 3.931466 4.260943 3.879194 31 32 33 34 35 31 C 0.000000 32 H 6.407319 0.000000 33 H 2.995459 4.164420 0.000000 34 H 4.434353 4.893989 4.878351 0.000000 35 H 2.798911 7.120614 4.740511 3.529857 0.000000 36 H 7.819757 8.870664 8.575071 5.305352 5.198997 37 H 9.101325 8.499125 9.282815 5.692339 6.797250 38 H 11.018277 9.243561 10.918630 7.071372 8.933534 39 H 9.472721 7.399493 9.495095 5.044829 8.093027 40 H 7.147434 6.466743 7.563778 2.799558 5.633742 41 H 3.371774 5.115497 4.075837 3.184407 4.526916 42 H 3.388251 7.808563 4.628868 6.936480 6.038995 43 H 2.134587 7.908038 3.974294 6.556936 4.537678 44 H 2.796669 5.166060 2.709315 3.615106 2.580906 45 H 4.098408 4.595696 3.803921 2.506262 3.080906 46 H 4.268315 7.317786 6.165413 2.689297 3.061856 47 H 4.416637 8.541745 6.757298 3.951029 2.511511 48 H 3.077497 7.773095 5.628379 3.769036 2.484447 36 37 38 39 40 36 H 0.000000 37 H 2.310136 0.000000 38 H 4.710273 2.465018 0.000000 39 H 6.289207 4.960178 4.301764 0.000000 40 H 4.748618 4.298154 4.959859 2.479695 0.000000 41 H 8.264103 8.872975 10.179352 7.454659 5.539491 42 H 11.080971 12.238272 13.945713 11.676063 9.569061 43 H 9.670035 11.105093 13.100575 11.586460 9.264889 44 H 6.010430 7.039455 8.997341 8.269627 6.081358 45 H 4.871926 5.498050 7.297885 6.611696 4.550169 46 H 5.795790 6.874602 8.461631 6.392828 4.045471 47 H 5.376515 6.979941 8.889430 7.569074 5.171142 48 H 6.703977 8.112685 9.934108 8.103058 5.709011 41 42 43 44 45 41 H 0.000000 42 H 4.286639 0.000000 43 H 4.957269 2.529759 0.000000 44 H 4.470853 5.952868 4.501666 0.000000 45 H 4.549478 7.165074 6.064428 1.777595 0.000000 46 H 3.533386 6.463706 6.102281 4.759890 4.391413 47 H 4.907477 6.894041 5.988405 4.917413 4.854607 48 H 3.530022 5.164634 4.585384 4.429470 4.748043 46 47 48 46 H 0.000000 47 H 1.776891 0.000000 48 H 1.775901 1.772939 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2355756 0.0723157 0.0648971 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3125.6368428381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.025191 -0.001604 0.000915 Rot= 1.000000 -0.000085 -0.000411 0.000648 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2803. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2377 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2400 623. Error on total polarization charges = 0.00611 SCF Done: E(RM062X) = -1794.87273083 A.U. after 11 cycles NFock= 11 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 -0.000189307 0.000412517 -0.000141221 2 9 -0.000380723 0.000213955 0.000275974 3 9 -0.000986082 0.000279681 0.000530749 4 8 -0.001163052 0.000534439 0.000019113 5 7 -0.000392353 -0.001159373 0.000735375 6 7 -0.000240317 -0.000530992 0.000292032 7 7 -0.000937173 -0.000177503 -0.000310968 8 7 -0.000463224 0.000331836 0.000415918 9 7 -0.000317839 0.000300392 -0.000358769 10 6 -0.000998675 0.000164950 -0.000596317 11 6 0.001525035 0.000981926 0.000155941 12 6 0.001030191 0.000104938 -0.000252607 13 6 0.000597491 -0.000198139 0.000079583 14 6 0.000361353 0.000048457 0.000174445 15 6 -0.000075948 -0.000106275 0.000118222 16 6 0.000178689 -0.000259754 -0.000262516 17 6 0.000049353 -0.000074046 -0.000118493 18 6 0.000290433 -0.000100236 -0.000021909 19 6 0.000461556 -0.000513182 0.000617055 20 6 0.000206704 -0.000024863 0.000061125 21 6 0.000387127 -0.000260260 -0.000491133 22 6 0.000151744 0.000019964 -0.000688974 23 6 0.000210712 -0.000005778 0.000145215 24 6 -0.000719498 0.000257002 0.000378648 25 6 -0.000376550 0.000130073 0.000191563 26 6 0.000028982 0.000062946 -0.000318756 27 6 -0.000143994 -0.000027713 0.000173337 28 6 0.001015572 -0.000189553 -0.000731196 29 6 0.000017340 -0.000093343 0.000011698 30 6 0.000063278 -0.000091536 0.000113357 31 6 0.000394993 0.000198652 -0.000164995 32 1 -0.000131686 -0.000006172 -0.000062395 33 1 0.000106393 -0.000042338 -0.000230726 34 1 0.000541216 -0.000275445 -0.000225805 35 1 -0.000134173 0.000188827 -0.000058055 36 1 0.000118777 -0.000053527 -0.000101595 37 1 -0.000099016 0.000143971 -0.000084316 38 1 0.000233236 -0.000094551 0.000034726 39 1 0.000034865 -0.000008501 0.000210404 40 1 -0.000181689 0.000140962 -0.000077596 41 1 -0.000006470 0.000113539 0.000150361 42 1 0.000116111 -0.000051437 0.000054538 43 1 -0.000087279 -0.000011151 0.000090769 44 1 -0.000228256 0.000166161 -0.000314518 45 1 0.000025072 -0.000246846 0.000418839 46 1 0.000145992 0.000116623 0.000004074 47 1 -0.000055384 -0.000205412 0.000041064 48 1 0.000016475 -0.000103884 0.000118738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525035 RMS 0.000379348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001591822 RMS 0.000268108 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= -8.02D-05 DEPred=-1.30D-04 R= 6.17D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 3.6423D-01 4.4360D-01 Trust test= 6.17D-01 RLast= 1.48D-01 DXMaxT set to 3.64D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00256 0.00308 0.00399 0.00634 0.00771 Eigenvalues --- 0.01095 0.01106 0.01174 0.01410 0.01534 Eigenvalues --- 0.01592 0.01664 0.01700 0.01728 0.01793 Eigenvalues --- 0.02028 0.02100 0.02106 0.02151 0.02157 Eigenvalues --- 0.02185 0.02186 0.02201 0.02208 0.02210 Eigenvalues --- 0.02216 0.02220 0.02232 0.02242 0.02250 Eigenvalues --- 0.02264 0.02268 0.02287 0.02369 0.02469 Eigenvalues --- 0.02530 0.02560 0.02628 0.04248 0.04576 Eigenvalues --- 0.04822 0.05344 0.05413 0.05620 0.05655 Eigenvalues --- 0.05885 0.06410 0.07411 0.09422 0.12620 Eigenvalues --- 0.15656 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16059 0.16331 0.16702 Eigenvalues --- 0.17606 0.18668 0.19529 0.22002 0.22155 Eigenvalues --- 0.22396 0.22860 0.23303 0.23552 0.23734 Eigenvalues --- 0.23752 0.24417 0.24645 0.24903 0.24986 Eigenvalues --- 0.24993 0.24999 0.25000 0.25000 0.25118 Eigenvalues --- 0.26766 0.27099 0.28254 0.28930 0.29014 Eigenvalues --- 0.30727 0.31225 0.33112 0.33400 0.34514 Eigenvalues --- 0.34536 0.34626 0.34706 0.34809 0.34854 Eigenvalues --- 0.35279 0.35389 0.35491 0.35494 0.35532 Eigenvalues --- 0.35550 0.35604 0.35718 0.35796 0.36024 Eigenvalues --- 0.36110 0.39496 0.40089 0.41943 0.42543 Eigenvalues --- 0.43052 0.43184 0.44973 0.45767 0.46612 Eigenvalues --- 0.46732 0.46821 0.46891 0.47057 0.47476 Eigenvalues --- 0.47857 0.48061 0.48362 0.49589 0.52345 Eigenvalues --- 0.52619 0.53946 0.54143 0.57121 0.60268 Eigenvalues --- 0.64215 0.65840 1.29791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-9.50770184D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48011 0.26816 0.29429 -0.04255 Iteration 1 RMS(Cart)= 0.02758695 RMS(Int)= 0.00007870 Iteration 2 RMS(Cart)= 0.00022785 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28097 -0.00002 0.00096 -0.00056 0.00040 3.28137 R2 3.24541 0.00021 0.00014 0.00030 0.00044 3.24585 R3 2.55897 0.00051 0.00033 0.00025 0.00058 2.55955 R4 2.53768 -0.00115 -0.00124 -0.00028 -0.00152 2.53616 R5 2.65419 -0.00069 -0.00099 -0.00025 -0.00124 2.65294 R6 1.83946 -0.00015 -0.00070 0.00018 -0.00052 1.83894 R7 2.54794 -0.00069 0.00030 -0.00082 -0.00052 2.54742 R8 2.54312 0.00083 0.00059 0.00057 0.00115 2.54428 R9 2.73879 -0.00130 -0.00135 -0.00067 -0.00201 2.73678 R10 2.49312 -0.00004 -0.00007 -0.00002 -0.00010 2.49303 R11 2.56967 -0.00019 -0.00010 -0.00013 -0.00023 2.56944 R12 2.49413 -0.00159 -0.00067 -0.00102 -0.00169 2.49243 R13 2.45849 -0.00027 -0.00055 0.00012 -0.00043 2.45807 R14 2.61078 -0.00043 -0.00016 -0.00026 -0.00042 2.61037 R15 2.18784 -0.00056 -0.00012 -0.00013 -0.00025 2.18759 R16 2.04201 -0.00014 0.00002 -0.00025 -0.00023 2.04178 R17 2.04364 0.00008 0.00014 -0.00001 0.00014 2.04378 R18 2.93085 -0.00070 -0.00008 -0.00070 -0.00078 2.93007 R19 2.06198 0.00034 0.00008 0.00048 0.00056 2.06254 R20 2.06194 0.00047 0.00037 0.00015 0.00052 2.06246 R21 2.94914 -0.00033 -0.00073 0.00039 -0.00033 2.94881 R22 2.87982 -0.00004 0.00070 -0.00073 -0.00004 2.87978 R23 2.89997 0.00006 -0.00003 0.00006 0.00003 2.90000 R24 2.84835 -0.00037 -0.00058 -0.00004 -0.00062 2.84772 R25 2.06552 0.00023 0.00023 0.00006 0.00029 2.06581 R26 2.06316 0.00005 -0.00004 -0.00000 -0.00004 2.06312 R27 2.06369 0.00017 0.00003 0.00021 0.00024 2.06392 R28 2.06436 -0.00014 0.00001 -0.00012 -0.00011 2.06425 R29 2.58283 -0.00003 0.00004 -0.00006 -0.00003 2.58281 R30 2.04064 -0.00013 -0.00003 -0.00016 -0.00019 2.04044 R31 2.78641 -0.00008 -0.00018 0.00007 -0.00011 2.78630 R32 2.71804 0.00034 0.00003 0.00037 0.00040 2.71844 R33 2.64762 -0.00058 -0.00021 -0.00046 -0.00067 2.64695 R34 2.64663 -0.00074 -0.00017 -0.00062 -0.00079 2.64584 R35 2.61897 0.00009 -0.00017 0.00017 0.00001 2.61898 R36 2.04978 0.00011 0.00013 0.00007 0.00019 2.04998 R37 2.64562 -0.00054 -0.00003 -0.00053 -0.00055 2.64507 R38 2.04854 -0.00000 0.00008 -0.00005 0.00003 2.04857 R39 2.64372 -0.00041 -0.00007 -0.00037 -0.00044 2.64329 R40 2.62098 0.00017 -0.00016 0.00025 0.00009 2.62107 R41 2.04874 -0.00004 0.00008 -0.00010 -0.00002 2.04872 R42 2.04806 0.00005 0.00005 0.00001 0.00005 2.04811 R43 2.63492 -0.00023 0.00006 -0.00030 -0.00024 2.63468 R44 2.63564 -0.00003 -0.00004 0.00004 -0.00000 2.63564 R45 2.62000 0.00007 0.00025 -0.00011 0.00015 2.62015 R46 2.04534 -0.00001 -0.00005 0.00006 0.00001 2.04535 R47 2.61873 -0.00013 0.00016 -0.00018 -0.00001 2.61872 R48 2.62893 0.00013 -0.00010 0.00017 0.00007 2.62900 R49 2.04720 -0.00006 0.00002 -0.00008 -0.00006 2.04714 R50 2.61686 -0.00018 -0.00009 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Maximum Force 0.001592 0.000002 NO RMS Force 0.000268 0.000001 NO Maximum Displacement 0.101149 0.000006 NO RMS Displacement 0.027612 0.000004 NO Predicted change in Energy=-4.781864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973051 7.895697 6.636622 2 9 0 -2.024040 10.812654 2.908566 3 9 0 2.313866 9.568330 -0.086037 4 8 0 1.105854 8.399154 4.403558 5 7 0 1.151633 11.138443 5.067129 6 7 0 2.182572 10.849535 5.886212 7 7 0 2.755834 12.488501 4.438887 8 7 0 -0.478302 7.359121 6.488865 9 7 0 3.715635 4.287542 12.074260 10 6 0 3.117328 11.684165 5.473839 11 6 0 1.513558 12.110112 4.208297 12 6 0 -0.078923 10.377589 5.132199 13 6 0 -0.047274 9.164249 4.167349 14 6 0 -1.330698 8.296718 4.354940 15 6 0 -1.305963 7.071902 3.430680 16 6 0 -1.459800 7.844289 5.786561 17 6 0 -2.204573 7.216436 8.014408 18 6 0 -0.878128 7.004009 7.762503 19 6 0 2.941407 4.749971 11.348432 20 6 0 0.107408 6.433131 8.698885 21 6 0 -0.150933 6.382499 10.074629 22 6 0 0.772963 5.828769 10.946709 23 6 0 1.978679 5.323584 10.446488 24 6 0 2.253121 5.377943 9.075986 25 6 0 1.319897 5.930575 8.211408 26 6 0 0.045685 9.670157 2.732871 27 6 0 1.154426 9.367679 1.943552 28 6 0 1.237121 9.872806 0.654966 29 6 0 0.254566 10.680192 0.104451 30 6 0 -0.855995 10.989061 0.883366 31 6 0 -0.938361 10.482091 2.169260 32 1 0 4.092042 11.718845 5.938743 33 1 0 0.845264 12.503908 3.454638 34 1 0 1.012549 8.002341 5.287193 35 1 0 -2.198510 8.916318 4.114038 36 1 0 -2.764772 6.994749 8.910458 37 1 0 -1.072412 6.794725 10.471793 38 1 0 0.572719 5.792540 12.011493 39 1 0 3.190346 4.986252 8.697119 40 1 0 1.521799 5.970818 7.147326 41 1 0 1.948030 8.747911 2.340505 42 1 0 0.363242 11.054540 -0.906287 43 1 0 -1.656904 11.616646 0.510606 44 1 0 -0.919395 11.033125 4.897381 45 1 0 -0.172447 10.031220 6.162953 46 1 0 -0.416298 6.472910 3.634742 47 1 0 -2.192865 6.455662 3.593515 48 1 0 -1.287260 7.383590 2.383904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.827801 0.000000 3 F 8.714547 5.416033 0.000000 4 O 4.677340 4.225663 4.794031 0.000000 5 N 5.476471 3.853626 5.511003 2.818888 0.000000 6 N 5.989050 5.153962 6.109540 3.059730 1.348036 7 N 7.664464 5.291271 5.403487 4.409812 2.188791 8 N 2.556074 5.209102 7.477041 2.817752 4.354458 9 N 9.344796 12.630555 13.331336 9.086032 10.129603 10 C 7.266173 5.811525 6.002877 3.997852 2.080188 11 C 6.617229 3.985888 5.053954 3.738390 1.346374 12 C 4.098664 2.986186 5.797442 2.418434 1.448241 13 C 4.033200 2.865201 4.881553 1.403877 2.478795 14 C 2.839756 2.983731 5.884056 2.439189 3.839867 15 C 3.706196 3.844667 5.630507 2.919752 5.025386 16 C 1.736426 4.172819 7.190291 2.967011 4.264812 17 C 1.717628 6.247800 9.568955 5.039443 5.944133 18 C 2.539964 6.275317 8.852353 4.143082 5.336527 19 C 8.190089 11.517080 12.424068 8.057113 9.136227 20 C 3.985129 7.566445 9.585029 4.828247 6.034900 21 C 4.698298 8.630600 10.929953 6.148777 7.027855 22 C 6.073027 9.862762 11.750752 7.037792 7.931298 23 C 6.756513 10.147508 11.360647 6.836516 7.964553 24 C 6.293048 9.266459 10.075004 5.681154 7.104053 25 C 4.977053 7.945864 9.114211 4.543063 6.085778 26 C 5.244116 2.370640 3.619565 2.351723 2.971152 27 C 6.420880 3.622410 2.346016 2.644245 3.590591 28 C 7.577249 4.073966 1.342077 4.029991 4.590896 29 C 7.800011 3.615612 2.348028 4.940662 5.063881 30 C 6.866643 2.344543 3.606416 4.790431 4.642926 31 C 5.548578 1.354454 4.061810 3.675531 3.632701 32 H 8.063438 6.885464 6.639623 4.721700 3.121311 33 H 6.777917 3.375121 4.828125 4.221062 2.135060 34 H 4.209196 4.772484 5.746073 0.973128 3.146889 35 H 2.829313 2.253817 6.198974 3.357098 4.131548 36 H 2.454673 7.151769 10.646727 6.104609 6.876017 37 H 4.419628 8.616946 11.429241 6.643983 7.281804 38 H 6.773846 10.714849 12.792123 8.059736 8.782825 39 H 7.120252 9.728522 9.945225 5.867510 7.428502 40 H 4.916264 7.347343 8.117328 3.687559 5.582884 41 H 6.587862 4.512560 2.587475 2.255456 3.712596 42 H 8.832022 4.506742 2.585839 5.983060 6.025803 43 H 7.287371 2.555661 4.507615 5.756749 5.373868 44 H 4.133511 2.285658 6.118337 3.359062 2.080641 45 H 3.553618 3.824928 6.741357 2.719037 2.044495 46 H 4.191968 4.684607 5.556943 2.572634 5.126143 47 H 3.455849 4.413732 6.598365 3.913423 5.940172 48 H 4.603233 3.546349 4.882807 3.292016 5.219848 6 7 8 9 10 6 N 0.000000 7 N 2.260440 0.000000 8 N 4.430173 6.400984 0.000000 9 N 9.148879 11.246150 7.630226 0.000000 10 C 1.319252 1.359691 5.715316 9.931443 0.000000 11 C 2.202733 1.318939 5.633863 11.309957 2.086889 12 C 2.430150 3.601733 3.333346 9.983965 3.469853 13 C 3.281294 4.356811 2.972156 10.023024 4.251070 14 C 4.604860 5.854728 2.481795 10.056186 5.701900 15 C 5.698248 6.845015 3.181197 10.376925 6.709171 16 C 4.723167 6.415334 1.300752 8.886548 5.982687 17 C 6.080763 8.073702 2.308170 7.753044 7.398495 18 C 5.260839 7.371008 1.381346 6.860984 6.565479 19 C 8.222917 10.375987 6.489797 1.157625 9.089821 20 C 5.632234 7.863158 2.466719 5.386652 6.858127 21 C 6.553053 8.803076 3.730772 4.830913 7.743156 22 C 7.266617 9.520271 4.876475 3.508001 8.350689 23 C 7.167554 9.382499 5.083596 2.596159 8.153573 24 C 6.333874 8.503849 4.251933 3.509640 7.313737 25 C 5.508803 7.700664 2.870787 4.833295 6.620335 26 C 3.987578 4.265965 4.441052 11.388706 4.583025 27 C 4.335614 4.304734 5.230677 11.618900 4.656395 28 C 5.404980 4.844214 6.579944 12.951389 5.480669 29 C 6.097101 5.321058 7.233764 14.004331 6.167146 30 C 5.854983 5.285392 6.688852 13.821950 6.110885 31 C 4.867336 4.777443 5.350101 12.575418 5.367852 32 H 2.098698 2.151137 6.340179 9.644196 1.080465 33 H 3.230772 2.149246 6.117777 12.249309 3.148241 34 H 3.135967 4.887157 2.019996 8.195773 4.245087 35 H 5.106056 6.116498 3.320208 10.943849 6.145582 36 H 6.962877 8.980721 3.350346 7.702875 8.270434 37 H 6.932818 9.136220 4.066353 5.637309 8.151080 38 H 8.104560 10.341482 5.835944 3.485237 9.161179 39 H 6.579886 8.637424 4.895495 3.488439 7.433499 40 H 5.082215 7.165102 2.522174 5.649868 6.163490 41 H 4.128422 4.364375 5.002471 10.851973 4.450464 42 H 7.034915 6.029231 8.309789 15.017503 6.977638 43 H 6.650351 5.971915 7.433384 14.707074 6.887055 44 H 3.260935 3.979403 4.028112 10.885495 4.129321 45 H 2.508454 4.193503 2.709221 9.113209 3.745627 46 H 5.565797 6.848096 2.989187 9.647496 6.559419 47 H 6.611129 7.848530 3.484109 10.560973 7.685767 48 H 6.026497 6.828593 4.183983 11.336555 6.887891 11 12 13 14 15 11 C 0.000000 12 C 2.528088 0.000000 13 C 3.334064 1.550526 0.000000 14 C 4.759545 2.549725 1.560441 0.000000 15 C 5.825629 3.915145 2.550470 1.534615 0.000000 16 C 5.434062 2.958483 2.521779 1.506951 2.484034 17 C 7.229042 4.776861 4.821595 3.914381 4.673216 18 C 6.665196 4.351812 4.275756 3.672520 4.353429 19 C 10.353355 8.912577 8.943491 8.929683 9.280211 20 C 7.373653 5.321157 5.293180 4.940746 5.491778 21 C 8.365999 6.355591 6.530301 6.145805 6.778748 22 C 9.241750 7.431420 7.599864 7.346263 7.896708 23 C 9.229752 7.616978 7.634316 7.543107 7.941476 24 C 8.340470 6.781470 6.612310 6.606912 6.885205 25 C 7.365398 5.586963 5.355392 5.243724 5.572534 26 C 3.207010 2.504549 1.523913 2.532167 3.010784 27 C 3.574770 3.564904 2.535891 3.624581 3.679084 28 C 4.208101 4.693868 3.806384 4.771535 4.692220 29 C 4.524520 5.047874 4.346991 5.124515 5.149641 30 C 4.233994 4.362376 3.842983 4.418810 4.694190 31 C 3.580507 3.086837 2.554036 3.115602 3.654546 32 H 3.129874 4.454933 5.176652 6.604959 7.551352 33 H 1.081523 2.861742 3.529575 4.821390 5.842520 34 H 4.276542 2.618614 1.930623 2.539007 3.112532 35 H 4.897822 2.768504 2.166132 1.093177 2.159975 36 H 8.159741 5.738696 5.881208 4.950196 5.671159 37 H 8.612315 6.506551 6.812604 6.303856 7.050436 38 H 10.083986 8.292888 8.560573 8.277482 8.876743 39 H 8.585484 7.243155 6.961082 7.088974 7.232020 40 H 6.806533 5.103203 4.641148 4.619954 4.798133 41 H 3.870634 3.815488 2.737140 3.874477 3.819156 42 H 5.347563 6.092380 5.429872 6.177015 6.120207 43 H 4.895738 5.038294 4.687955 5.089914 5.413381 44 H 2.748454 1.091448 2.187747 2.819811 4.241690 45 H 3.314375 1.091408 2.179390 2.760245 4.184225 46 H 5.985930 4.195560 2.768241 2.163582 1.091758 47 H 6.788839 4.713577 3.502754 2.170849 1.092182 48 H 5.789041 4.239957 2.808734 2.172710 1.092355 16 17 18 19 20 16 C 0.000000 17 C 2.431499 0.000000 18 C 2.224580 1.366762 0.000000 19 C 7.738206 6.609106 5.703369 0.000000 20 C 3.595711 2.535218 1.474447 4.229028 0.000000 21 C 4.715664 3.026119 2.502202 3.721598 1.400705 22 C 5.972828 4.403377 3.774448 2.455063 2.420936 23 C 6.316012 5.195912 4.264851 1.438534 2.790496 24 C 5.539761 4.937412 3.764843 2.456033 2.420684 25 C 4.155587 3.756879 2.486984 3.723444 1.400117 26 C 3.863328 6.243320 5.767060 10.335441 6.787892 27 C 4.891177 7.264022 6.601394 10.628655 7.439244 28 C 6.141786 8.547686 7.951186 11.979075 8.821125 29 C 6.577824 8.978439 8.569893 12.992834 9.587673 30 C 5.856236 8.179433 7.950073 12.761823 9.097636 31 C 4.507190 6.814216 6.586733 11.496390 7.753948 32 H 6.771875 8.014202 7.089314 8.896848 7.171782 33 H 5.697652 7.619079 7.195601 11.261853 8.056109 34 H 2.527223 4.290130 3.270854 7.144020 3.862815 35 H 2.119499 4.254706 4.325695 9.803757 5.701254 36 H 3.490473 1.079756 2.208463 6.598728 2.934210 37 H 4.816955 2.738316 2.724298 4.589145 2.160076 38 H 6.862258 5.071245 4.650433 2.671569 3.405913 39 H 6.185756 5.877497 4.636522 2.673436 3.405580 40 H 3.775116 4.023586 2.684320 4.599461 2.149784 41 H 4.930024 7.196020 6.358178 9.905204 7.012495 42 H 7.643521 10.045074 9.648612 14.020437 10.662185 43 H 6.488854 8.716010 8.629769 13.629166 9.850357 44 H 3.354304 5.092607 4.944128 9.797953 6.055221 45 H 2.565466 3.934518 3.495791 8.029749 4.410841 46 H 2.756792 4.788761 4.187334 8.587416 5.091306 47 H 2.697243 4.485890 4.405642 9.455626 5.599693 48 H 3.438035 5.707186 5.407476 10.255746 6.536624 21 22 23 24 25 21 C 0.000000 22 C 1.385902 0.000000 23 C 2.407245 1.399709 0.000000 24 C 2.790322 2.427698 1.398767 0.000000 25 C 2.416437 2.791303 2.407906 1.387012 0.000000 26 C 8.046662 9.096831 9.062508 7.970632 6.754440 27 C 8.759548 9.681231 9.451667 8.246013 7.150321 28 C 10.140956 11.067504 10.822164 9.599459 8.523371 29 C 10.864577 11.889474 11.773850 10.611149 9.456032 30 C 10.305185 11.425979 11.471108 10.405300 9.166406 31 C 8.939885 10.080954 10.179971 9.161918 7.894528 32 H 7.974019 8.413620 8.104655 7.309648 6.808367 33 H 9.071292 10.034631 10.086012 9.184823 8.127782 34 H 5.186243 6.067284 5.893002 4.772990 3.596903 35 H 6.792750 8.065235 8.393841 7.547055 6.171086 36 H 2.926140 4.245161 5.258565 5.274533 4.278511 37 H 1.084801 2.136358 3.387337 3.874883 3.402828 38 H 2.150155 1.084055 2.155431 3.407762 3.875303 39 H 3.874428 3.407966 2.154582 1.084137 2.150870 40 H 3.396559 3.875080 3.392951 2.146173 1.083815 41 H 8.355686 9.163456 8.799654 7.537670 6.542128 42 H 11.944574 12.960327 12.819477 11.637919 10.502503 43 H 11.006124 12.178506 12.310233 11.294930 10.024724 44 H 7.001625 8.157436 8.472914 7.714057 6.483303 45 H 5.349284 6.437291 6.718471 6.001844 4.820638 46 H 6.445986 7.436002 7.311413 6.158887 4.924874 47 H 6.795563 7.953527 8.102260 7.140431 5.825818 48 H 7.838410 8.943356 8.939533 7.832042 6.547391 26 27 28 29 30 26 C 0.000000 27 C 1.394211 0.000000 28 C 2.403804 1.386523 0.000000 29 C 2.823542 2.432022 1.385768 0.000000 30 C 2.444014 2.791894 2.383134 1.391206 0.000000 31 C 1.394719 2.381725 2.719749 2.392855 1.384676 32 H 5.554074 5.488088 6.283050 7.060027 7.111434 33 H 3.031570 3.494981 3.861918 3.859873 3.435184 34 H 3.200156 3.614445 5.000660 5.882706 5.639650 35 H 2.740859 4.019567 4.968260 5.020519 4.066430 36 H 7.295140 8.338387 9.615171 10.012225 9.166907 37 H 8.331217 9.182037 10.544127 11.150762 10.467915 38 H 10.070080 10.699693 12.085557 12.875092 12.364476 39 H 8.209757 8.303767 9.610917 10.717915 10.651824 40 H 5.945708 6.225182 7.580059 8.566573 8.371014 41 H 2.150210 1.082354 2.147515 3.406092 3.874089 42 H 3.906511 3.404857 2.144218 1.083300 2.166491 43 H 3.409705 3.874889 3.381892 2.166939 1.083636 44 H 2.733892 3.974865 4.898467 4.947213 4.014758 45 H 3.455924 4.472608 5.687697 6.108105 5.409135 46 H 3.353981 3.702295 4.813746 5.533012 5.306508 47 H 4.010585 4.733559 5.663633 6.000844 5.448287 48 H 2.669627 3.176846 3.944353 4.294265 3.928998 31 32 33 34 35 31 C 0.000000 32 H 6.406520 0.000000 33 H 2.986847 4.162771 0.000000 34 H 4.435844 4.870338 4.863162 0.000000 35 H 2.796745 7.124237 4.750808 3.538721 0.000000 36 H 7.806477 8.841044 8.552729 5.330238 5.197955 37 H 9.085521 8.453821 9.247309 5.717121 6.796345 38 H 11.006579 9.186132 10.878258 7.091747 8.933504 39 H 9.479631 7.331405 9.460347 5.046503 8.092579 40 H 7.154377 6.411446 7.534913 2.801164 5.631830 41 H 3.371640 5.135226 4.070000 3.180247 4.513045 42 H 3.388342 7.823023 4.620680 6.935179 6.028120 43 H 2.134163 7.907306 3.964266 6.557817 4.535397 44 H 2.783278 5.164218 2.712699 3.615247 2.594346 45 H 4.091392 4.591755 3.805902 2.507493 3.089659 46 H 4.300432 7.290636 6.164164 2.666713 3.062066 47 H 4.451338 8.526502 6.769844 3.941502 2.515115 48 H 3.125462 7.769697 5.649052 3.755138 2.484551 36 37 38 39 40 36 H 0.000000 37 H 2.311246 0.000000 38 H 4.711748 2.466071 0.000000 39 H 6.288323 4.958946 4.299668 0.000000 40 H 4.746762 4.296607 4.959098 2.480984 0.000000 41 H 8.273352 8.891336 10.205572 7.489992 5.567715 42 H 11.074062 12.233881 13.949966 11.706496 9.594122 43 H 9.651260 11.082319 13.082883 11.596420 9.274997 44 H 5.984871 7.004393 8.961067 8.239700 6.053811 45 H 4.846555 5.463602 7.261343 6.571307 4.508473 46 H 5.798347 6.875996 8.462329 6.391064 4.043089 47 H 5.374717 6.977184 8.885412 7.562070 5.163659 48 H 6.702995 8.112143 9.933853 8.102646 5.707620 41 42 43 44 45 41 H 0.000000 42 H 4.286461 0.000000 43 H 4.957188 2.530719 0.000000 44 H 4.470116 5.943751 4.486447 0.000000 45 H 4.555701 7.162981 6.055263 1.778600 0.000000 46 H 3.527141 6.497688 6.144701 4.758458 4.371829 47 H 4.896064 6.923263 6.035506 4.926962 4.844452 48 H 3.511460 5.198594 4.643775 4.446571 4.746995 46 47 48 46 H 0.000000 47 H 1.777129 0.000000 48 H 1.775530 1.773225 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367221 0.0724246 0.0649069 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8363245553 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.005772 0.001136 0.001223 Rot= 1.000000 0.000069 -0.000099 0.000038 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1001. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3033 2933. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 925. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2767 372. Error on total polarization charges = 0.00611 SCF Done: E(RM062X) = -1794.87277292 A.U. after 10 cycles NFock= 10 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 -0.000065723 0.000085528 -0.000065662 2 9 -0.000314631 -0.000130543 0.000056076 3 9 -0.000436060 0.000134646 0.000244321 4 8 -0.000547737 0.000050823 0.000386021 5 7 -0.000378724 -0.000669245 0.000163299 6 7 -0.000083942 0.000049630 -0.000070572 7 7 -0.000392962 -0.000212029 0.000031382 8 7 -0.000073959 0.000059998 -0.000196875 9 7 -0.000206489 0.000086917 -0.000126656 10 6 -0.000009215 0.000098493 -0.000122075 11 6 0.000452287 0.000401154 0.000088525 12 6 0.000414646 0.000195432 0.000069605 13 6 0.000198826 -0.000020575 0.000075709 14 6 0.000274651 0.000051713 0.000080329 15 6 -0.000014793 0.000001381 0.000041740 16 6 0.000011303 -0.000147117 0.000035325 17 6 0.000007897 0.000061096 0.000003510 18 6 0.000148811 -0.000081647 -0.000088000 19 6 0.000329453 -0.000133103 0.000187976 20 6 0.000077322 -0.000009006 0.000015454 21 6 0.000170668 -0.000116647 -0.000179434 22 6 0.000017728 0.000028088 -0.000318689 23 6 0.000048277 -0.000050722 0.000111693 24 6 -0.000319581 0.000115041 0.000131380 25 6 -0.000125308 0.000044924 0.000092520 26 6 0.000017773 -0.000010692 -0.000143258 27 6 -0.000079538 -0.000093400 -0.000000325 28 6 0.000449768 -0.000099950 -0.000357996 29 6 0.000006687 -0.000016205 0.000016237 30 6 0.000026598 -0.000042748 0.000052580 31 6 0.000177702 0.000085562 -0.000102426 32 1 -0.000018444 0.000009445 -0.000008578 33 1 0.000022913 -0.000038561 -0.000107085 34 1 0.000130777 0.000044817 -0.000080498 35 1 -0.000092776 0.000235877 -0.000124017 36 1 0.000042253 -0.000009769 -0.000033516 37 1 -0.000044956 0.000059936 -0.000030959 38 1 0.000091312 -0.000041774 0.000021758 39 1 0.000024413 -0.000006480 0.000084042 40 1 -0.000065861 0.000053596 -0.000017143 41 1 -0.000013975 0.000075767 0.000045967 42 1 0.000049515 -0.000027090 0.000020362 43 1 -0.000041492 -0.000006258 0.000037997 44 1 0.000009641 0.000006540 -0.000050374 45 1 0.000066208 -0.000047777 0.000117689 46 1 0.000021570 0.000043951 -0.000014600 47 1 -0.000017975 -0.000070705 0.000011636 48 1 0.000055141 0.000001689 0.000015605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000669245 RMS 0.000161752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523632 RMS 0.000115615 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= -4.21D-05 DEPred=-4.78D-05 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 7.70D-02 DXNew= 6.1257D-01 2.3113D-01 Trust test= 8.80D-01 RLast= 7.70D-02 DXMaxT set to 3.64D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00261 0.00307 0.00644 0.00721 0.00922 Eigenvalues --- 0.01105 0.01106 0.01227 0.01497 0.01545 Eigenvalues --- 0.01603 0.01680 0.01701 0.01792 0.01811 Eigenvalues --- 0.02041 0.02098 0.02106 0.02151 0.02157 Eigenvalues --- 0.02185 0.02186 0.02194 0.02204 0.02209 Eigenvalues --- 0.02216 0.02217 0.02233 0.02242 0.02251 Eigenvalues --- 0.02264 0.02268 0.02274 0.02368 0.02465 Eigenvalues --- 0.02524 0.02556 0.03105 0.04253 0.04578 Eigenvalues --- 0.04962 0.05347 0.05392 0.05606 0.05662 Eigenvalues --- 0.05883 0.06515 0.07613 0.09413 0.12651 Eigenvalues --- 0.15777 0.15953 0.15997 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16160 0.16974 Eigenvalues --- 0.17539 0.18858 0.20690 0.21997 0.22157 Eigenvalues --- 0.22453 0.22933 0.23158 0.23517 0.23680 Eigenvalues --- 0.23920 0.23942 0.24602 0.24814 0.24986 Eigenvalues --- 0.24993 0.24997 0.24999 0.25000 0.25254 Eigenvalues --- 0.26199 0.26914 0.28033 0.29015 0.29409 Eigenvalues --- 0.30806 0.31047 0.33048 0.34413 0.34517 Eigenvalues --- 0.34535 0.34617 0.34681 0.34917 0.35135 Eigenvalues --- 0.35378 0.35449 0.35492 0.35531 0.35547 Eigenvalues --- 0.35561 0.35603 0.35752 0.35846 0.36045 Eigenvalues --- 0.36546 0.38957 0.39729 0.41912 0.42536 Eigenvalues --- 0.43117 0.43230 0.45114 0.45665 0.45769 Eigenvalues --- 0.46723 0.46807 0.46872 0.47058 0.47212 Eigenvalues --- 0.47784 0.47976 0.48129 0.49620 0.52428 Eigenvalues --- 0.52768 0.53850 0.54111 0.56807 0.59400 Eigenvalues --- 0.62777 0.64833 1.29570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.25861086D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66487 0.26001 0.05371 -0.09853 0.11993 Iteration 1 RMS(Cart)= 0.01017621 RMS(Int)= 0.00002074 Iteration 2 RMS(Cart)= 0.00003658 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28137 -0.00005 0.00008 -0.00035 -0.00027 3.28110 R2 3.24585 0.00008 -0.00000 0.00033 0.00033 3.24617 R3 2.55955 0.00025 -0.00000 0.00045 0.00045 2.55999 R4 2.53616 -0.00051 -0.00004 -0.00079 -0.00083 2.53533 R5 2.65294 -0.00034 -0.00005 -0.00063 -0.00067 2.65227 R6 1.83894 -0.00010 -0.00005 -0.00005 -0.00010 1.83884 R7 2.54742 -0.00014 0.00003 -0.00047 -0.00045 2.54697 R8 2.54428 0.00025 0.00005 0.00051 0.00056 2.54483 R9 2.73678 -0.00052 0.00008 -0.00150 -0.00141 2.73537 R10 2.49303 0.00002 -0.00002 0.00004 0.00002 2.49305 R11 2.56944 -0.00014 0.00001 -0.00028 -0.00026 2.56918 R12 2.49243 -0.00044 -0.00002 -0.00094 -0.00095 2.49148 R13 2.45807 -0.00023 0.00000 -0.00027 -0.00027 2.45780 R14 2.61037 -0.00019 0.00005 -0.00048 -0.00043 2.60993 R15 2.18759 -0.00025 0.00001 -0.00021 -0.00020 2.18739 R16 2.04178 -0.00002 -0.00000 -0.00013 -0.00013 2.04165 R17 2.04378 0.00005 -0.00001 0.00012 0.00011 2.04389 R18 2.93007 -0.00011 0.00025 -0.00108 -0.00084 2.92923 R19 2.06254 0.00001 -0.00006 0.00033 0.00028 2.06282 R20 2.06246 0.00012 -0.00007 0.00050 0.00043 2.06289 R21 2.94881 -0.00042 0.00019 -0.00133 -0.00114 2.94766 R22 2.87978 0.00007 -0.00008 0.00011 0.00004 2.87982 R23 2.90000 -0.00002 -0.00002 0.00002 0.00000 2.90000 R24 2.84772 -0.00035 0.00017 -0.00114 -0.00097 2.84676 R25 2.06581 0.00024 0.00003 0.00043 0.00046 2.06626 R26 2.06312 -0.00001 -0.00002 0.00003 0.00000 2.06313 R27 2.06392 0.00006 -0.00001 0.00022 0.00021 2.06413 R28 2.06425 -0.00001 0.00003 -0.00014 -0.00011 2.06414 R29 2.58281 0.00006 -0.00003 0.00012 0.00009 2.58290 R30 2.04044 -0.00005 0.00001 -0.00017 -0.00016 2.04028 R31 2.78630 -0.00004 0.00001 -0.00010 -0.00008 2.78622 R32 2.71844 0.00014 -0.00003 0.00044 0.00041 2.71884 R33 2.64695 -0.00023 0.00003 -0.00061 -0.00058 2.64637 R34 2.64584 -0.00029 0.00006 -0.00080 -0.00074 2.64510 R35 2.61898 0.00000 -0.00002 0.00009 0.00007 2.61905 R36 2.04998 0.00005 -0.00000 0.00014 0.00014 2.05012 R37 2.64507 -0.00019 0.00004 -0.00057 -0.00053 2.64454 R38 2.04857 0.00001 0.00001 -0.00001 -0.00000 2.04856 R39 2.64329 -0.00016 0.00003 -0.00044 -0.00041 2.64288 R40 2.62107 0.00004 -0.00003 0.00019 0.00016 2.62123 R41 2.04872 -0.00001 0.00001 -0.00006 -0.00005 2.04867 R42 2.04811 0.00001 -0.00000 0.00003 0.00003 2.04814 R43 2.63468 -0.00004 -0.00001 -0.00016 -0.00017 2.63451 R44 2.63564 0.00000 -0.00003 0.00006 0.00003 2.63567 R45 2.62015 0.00006 0.00001 0.00006 0.00007 2.62022 R46 2.04535 -0.00004 0.00001 -0.00007 -0.00006 2.04530 R47 2.61872 -0.00005 0.00004 -0.00019 -0.00015 2.61857 R48 2.62900 0.00005 -0.00002 0.00015 0.00014 2.62913 R49 2.04714 -0.00002 0.00001 -0.00009 -0.00008 2.04706 R50 2.61666 -0.00009 0.00001 -0.00019 -0.00019 2.61647 R51 2.04777 0.00001 -0.00000 0.00004 0.00004 2.04781 A1 1.56187 -0.00019 0.00008 -0.00072 -0.00064 1.56124 A2 1.87157 0.00019 -0.00030 0.00217 0.00187 1.87344 A3 1.91418 -0.00008 -0.00006 0.00035 0.00029 1.91447 A4 2.10589 0.00009 -0.00018 0.00027 0.00009 2.10598 A5 2.26039 -0.00001 0.00022 -0.00052 -0.00030 2.26009 A6 1.78888 -0.00004 0.00005 -0.00097 -0.00093 1.78796 A7 1.78623 0.00007 0.00001 -0.00056 -0.00055 1.78569 A8 1.95552 -0.00002 0.00006 -0.00005 0.00001 1.95553 A9 2.00843 0.00002 -0.00002 0.00104 0.00101 2.00945 A10 2.12352 -0.00000 0.00002 -0.00052 -0.00050 2.12302 A11 2.15121 -0.00002 0.00001 -0.00052 -0.00051 2.15070 A12 1.92700 0.00003 0.00002 0.00015 0.00017 1.92717 A13 2.14264 0.00002 -0.00003 0.00031 0.00027 2.14291 A14 2.21351 -0.00004 0.00001 -0.00044 -0.00043 2.21309 A15 1.94530 -0.00014 0.00013 -0.00065 -0.00052 1.94478 A16 1.90615 0.00004 0.00020 -0.00040 -0.00021 1.90594 A17 1.85665 0.00001 -0.00028 0.00024 -0.00004 1.85661 A18 1.93033 0.00001 0.00014 -0.00055 -0.00041 1.92992 A19 1.91888 0.00006 -0.00012 0.00042 0.00030 1.91918 A20 1.90478 0.00002 -0.00009 0.00100 0.00091 1.90569 A21 1.91616 -0.00022 0.00002 -0.00071 -0.00069 1.91546 A22 1.93089 0.00003 0.00032 -0.00063 -0.00031 1.93057 A23 1.86419 0.00019 -0.00019 0.00107 0.00088 1.86507 A24 1.92139 0.00014 0.00031 -0.00048 -0.00017 1.92122 A25 1.90415 0.00018 0.00019 0.00038 0.00057 1.90472 A26 1.92612 -0.00031 -0.00066 0.00042 -0.00024 1.92589 A27 1.93699 0.00011 -0.00011 0.00010 -0.00000 1.93698 A28 1.93006 -0.00016 0.00063 -0.00225 -0.00162 1.92843 A29 1.88738 -0.00006 -0.00031 0.00033 0.00002 1.88739 A30 1.91126 -0.00007 0.00013 -0.00110 -0.00097 1.91029 A31 1.90969 0.00001 -0.00028 0.00154 0.00126 1.91094 A32 1.88758 0.00017 -0.00006 0.00147 0.00141 1.88898 A33 1.91607 -0.00005 -0.00000 -0.00054 -0.00054 1.91553 A34 1.92564 0.00006 0.00001 0.00060 0.00060 1.92624 A35 1.92803 -0.00001 -0.00007 0.00010 0.00003 1.92806 A36 1.90107 0.00000 0.00005 -0.00005 -0.00001 1.90106 A37 1.89833 -0.00001 0.00002 -0.00046 -0.00045 1.89788 A38 1.89417 0.00001 0.00000 0.00035 0.00035 1.89452 A39 1.98702 0.00021 -0.00011 0.00069 0.00057 1.98759 A40 2.13040 0.00030 -0.00018 0.00107 0.00089 2.13128 A41 2.16551 -0.00050 0.00027 -0.00167 -0.00141 2.16410 A42 1.92605 0.00007 -0.00005 0.00051 0.00046 1.92652 A43 2.11150 -0.00001 0.00007 -0.00018 -0.00011 2.11139 A44 2.24536 -0.00006 -0.00003 -0.00031 -0.00034 2.24501 A45 1.99423 -0.00006 0.00002 -0.00043 -0.00041 1.99381 A46 2.08475 0.00001 0.00002 0.00005 0.00007 2.08482 A47 2.20411 0.00005 -0.00005 0.00039 0.00034 2.20446 A48 2.11119 0.00006 -0.00002 0.00034 0.00031 2.11150 A49 2.09059 0.00003 0.00000 0.00013 0.00013 2.09072 A50 2.08141 -0.00009 0.00002 -0.00046 -0.00044 2.08096 A51 2.10543 0.00006 -0.00002 0.00030 0.00028 2.10572 A52 2.09731 -0.00009 0.00002 -0.00055 -0.00054 2.09678 A53 2.08027 0.00003 -0.00000 0.00024 0.00024 2.08051 A54 2.08699 0.00011 -0.00001 0.00050 0.00049 2.08747 A55 2.10398 0.00005 -0.00001 0.00047 0.00046 2.10444 A56 2.09218 -0.00016 0.00003 -0.00097 -0.00095 2.09123 A57 2.09017 0.00012 -0.00001 0.00048 0.00047 2.09064 A58 2.09267 0.00012 -0.00003 0.00063 0.00060 2.09327 A59 2.10034 -0.00025 0.00004 -0.00111 -0.00107 2.09927 A60 2.08773 0.00016 -0.00003 0.00080 0.00077 2.08850 A61 2.09206 -0.00017 0.00003 -0.00099 -0.00096 2.09110 A62 2.10339 0.00001 0.00000 0.00019 0.00020 2.10359 A63 2.10441 -0.00000 0.00000 -0.00003 -0.00003 2.10439 A64 2.08269 -0.00009 0.00002 -0.00059 -0.00057 2.08211 A65 2.09606 0.00009 -0.00002 0.00062 0.00060 2.09666 A66 2.10529 0.00007 0.00006 -0.00024 -0.00018 2.10510 A67 2.13012 -0.00011 -0.00007 0.00003 -0.00004 2.13008 A68 2.04722 0.00004 0.00004 0.00019 0.00023 2.04745 A69 2.08810 -0.00001 -0.00001 -0.00002 -0.00003 2.08808 A70 2.09404 -0.00004 -0.00002 -0.00024 -0.00026 2.09378 A71 2.10102 0.00004 0.00003 0.00025 0.00028 2.10129 A72 2.06955 0.00008 0.00002 0.00027 0.00029 2.06984 A73 2.07338 -0.00004 0.00001 -0.00017 -0.00016 2.07323 A74 2.14025 -0.00005 -0.00004 -0.00010 -0.00013 2.14012 A75 2.06341 0.00003 0.00004 0.00005 0.00009 2.06350 A76 2.09539 -0.00007 -0.00004 -0.00032 -0.00036 2.09503 A77 2.12439 0.00004 0.00000 0.00026 0.00027 2.12465 A78 2.07846 0.00001 -0.00003 0.00009 0.00007 2.07853 A79 2.12467 0.00005 0.00002 0.00028 0.00029 2.12496 A80 2.08005 -0.00006 0.00001 -0.00037 -0.00036 2.07969 A81 2.07950 0.00002 -0.00002 0.00026 0.00024 2.07974 A82 2.05468 0.00002 0.00003 -0.00001 0.00002 2.05470 A83 2.14891 -0.00003 -0.00001 -0.00022 -0.00023 2.14869 A84 3.14146 -0.00010 -0.00096 -0.00120 -0.00216 3.13930 A85 3.14262 0.00005 0.00131 -0.00183 -0.00052 3.14210 D1 -0.00054 0.00000 0.00093 -0.00289 -0.00196 -0.00250 D2 3.11731 0.00001 -0.00028 0.00100 0.00072 3.11803 D3 0.00764 -0.00001 -0.00074 0.00201 0.00127 0.00891 D4 -3.11097 0.00001 -0.00027 0.00125 0.00098 -3.11000 D5 1.17294 -0.00009 -0.00203 0.00226 0.00023 1.17317 D6 -0.95114 -0.00013 -0.00264 0.00375 0.00112 -0.95002 D7 -3.04794 0.00011 -0.00191 0.00295 0.00104 -3.04689 D8 0.00826 -0.00001 -0.00009 0.00026 0.00017 0.00843 D9 3.07784 0.00001 -0.00026 0.00152 0.00125 3.07909 D10 -0.01034 0.00001 -0.00005 0.00016 0.00012 -0.01022 D11 3.14011 -0.00005 0.00019 -0.00234 -0.00214 3.13797 D12 -3.07162 -0.00001 0.00018 -0.00129 -0.00111 -3.07273 D13 0.07883 -0.00007 0.00043 -0.00379 -0.00337 0.07546 D14 -1.58109 -0.00004 0.00017 -0.00184 -0.00167 -1.58276 D15 2.56403 0.00001 -0.00023 -0.00044 -0.00067 2.56336 D16 0.51044 -0.00004 -0.00007 -0.00154 -0.00161 0.50883 D17 1.47257 -0.00002 -0.00007 -0.00025 -0.00032 1.47225 D18 -0.66549 0.00003 -0.00047 0.00115 0.00068 -0.66481 D19 -2.71908 -0.00002 -0.00031 0.00005 -0.00027 -2.71935 D20 -0.00383 -0.00000 0.00019 -0.00062 -0.00042 -0.00425 D21 3.13116 0.00000 -0.00003 0.00012 0.00009 3.13125 D22 -0.00209 0.00001 -0.00022 0.00071 0.00050 -0.00160 D23 -3.13696 0.00000 0.00001 -0.00004 -0.00003 -3.13699 D24 0.00733 -0.00001 0.00015 -0.00050 -0.00035 0.00698 D25 3.13962 0.00005 -0.00010 0.00213 0.00203 -3.14154 D26 -0.00673 0.00001 -0.00084 0.00291 0.00207 -0.00466 D27 -3.12403 -0.00002 0.00040 -0.00111 -0.00070 -3.12474 D28 0.01300 -0.00002 0.00025 -0.00133 -0.00107 0.01192 D29 3.14032 -0.00001 0.00026 -0.00122 -0.00095 3.13936 D30 0.92379 0.00008 -0.00232 0.00237 0.00005 0.92385 D31 3.05354 0.00006 -0.00170 0.00080 -0.00091 3.05263 D32 -1.11358 -0.00012 -0.00221 0.00126 -0.00094 -1.11453 D33 3.04789 0.00005 -0.00188 0.00103 -0.00085 3.04705 D34 -1.10554 0.00003 -0.00127 -0.00054 -0.00181 -1.10735 D35 1.01052 -0.00015 -0.00177 -0.00007 -0.00184 1.00867 D36 -1.13055 0.00012 -0.00198 0.00220 0.00022 -1.13033 D37 0.99919 0.00009 -0.00136 0.00063 -0.00074 0.99846 D38 3.11526 -0.00009 -0.00187 0.00109 -0.00077 3.11448 D39 -0.99876 -0.00008 -0.00325 0.00028 -0.00297 -1.00173 D40 1.12599 -0.00020 -0.00274 -0.00258 -0.00531 1.12068 D41 -3.09349 -0.00012 -0.00264 -0.00188 -0.00453 -3.09802 D42 -3.11975 0.00009 -0.00369 0.00191 -0.00178 -3.12153 D43 -0.99500 -0.00003 -0.00318 -0.00094 -0.00412 -0.99912 D44 1.06870 0.00005 -0.00308 -0.00025 -0.00333 1.06536 D45 1.06056 -0.00002 -0.00370 0.00147 -0.00223 1.05833 D46 -3.09788 -0.00014 -0.00318 -0.00138 -0.00456 -3.10244 D47 -1.03418 -0.00006 -0.00309 -0.00069 -0.00378 -1.03796 D48 -0.02474 -0.00009 -0.00552 -0.00208 -0.00760 -0.03234 D49 -3.12937 -0.00015 -0.00650 -0.00140 -0.00789 -3.13727 D50 2.04542 -0.00015 -0.00550 -0.00212 -0.00763 2.03779 D51 -1.05922 -0.00021 -0.00648 -0.00144 -0.00792 -1.06714 D52 -2.12459 -0.00006 -0.00542 -0.00221 -0.00763 -2.13221 D53 1.05396 -0.00013 -0.00639 -0.00153 -0.00792 1.04605 D54 1.01452 -0.00008 0.00117 -0.00609 -0.00493 1.00959 D55 3.10985 -0.00008 0.00123 -0.00612 -0.00490 3.10495 D56 -1.07893 -0.00003 0.00119 -0.00524 -0.00405 -1.08297 D57 -1.12118 0.00009 0.00036 -0.00259 -0.00223 -1.12340 D58 0.97415 0.00010 0.00042 -0.00262 -0.00219 0.97195 D59 3.06856 0.00014 0.00039 -0.00173 -0.00135 3.06722 D60 3.09592 -0.00008 0.00053 -0.00464 -0.00410 3.09182 D61 -1.09193 -0.00008 0.00059 -0.00467 -0.00407 -1.09601 D62 1.00248 -0.00003 0.00055 -0.00378 -0.00323 0.99925 D63 2.37696 -0.00007 -0.00017 -0.00509 -0.00526 2.37170 D64 -0.79084 -0.00005 -0.00151 -0.00076 -0.00227 -0.79312 D65 -1.76639 -0.00009 0.00019 -0.00718 -0.00698 -1.77338 D66 1.34899 -0.00006 -0.00115 -0.00285 -0.00400 1.34499 D67 0.31339 -0.00001 -0.00011 -0.00508 -0.00520 0.30819 D68 -2.85442 0.00001 -0.00145 -0.00075 -0.00221 -2.85663 D69 -0.01316 0.00002 0.00045 -0.00086 -0.00041 -0.01357 D70 -3.13933 0.00001 0.00044 -0.00097 -0.00054 -3.13987 D71 3.10321 0.00000 -0.00007 -0.00002 -0.00009 3.10312 D72 -0.02296 -0.00001 -0.00008 -0.00014 -0.00021 -0.02317 D73 2.85067 0.00000 -0.00026 0.00106 0.00080 2.85147 D74 -0.29297 0.00000 -0.00031 0.00106 0.00075 -0.29222 D75 -0.30707 0.00001 -0.00025 0.00117 0.00093 -0.30614 D76 2.83248 0.00001 -0.00030 0.00117 0.00088 2.83336 D77 3.12702 -0.00001 -0.00006 -0.00006 -0.00013 3.12689 D78 -0.03433 -0.00002 -0.00003 -0.00083 -0.00086 -0.03519 D79 -0.01254 -0.00000 -0.00001 -0.00006 -0.00008 -0.01262 D80 3.10930 -0.00002 0.00001 -0.00082 -0.00081 3.10849 D81 -3.13045 0.00001 0.00005 0.00018 0.00023 -3.13022 D82 0.00396 0.00001 0.00001 0.00052 0.00053 0.00449 D83 0.00913 0.00000 -0.00000 0.00018 0.00018 0.00931 D84 -3.13964 0.00001 -0.00004 0.00052 0.00048 -3.13916 D85 0.00707 -0.00000 0.00002 -0.00015 -0.00013 0.00695 D86 3.13889 -0.00001 0.00002 -0.00034 -0.00032 3.13857 D87 -3.11496 0.00001 -0.00000 0.00062 0.00061 -3.11435 D88 0.01686 0.00001 -0.00001 0.00043 0.00042 0.01727 D89 3.13981 0.00000 -0.00003 0.00020 0.00016 3.13997 D90 0.00190 0.00000 -0.00002 0.00025 0.00023 0.00213 D91 0.00792 0.00001 -0.00003 0.00038 0.00035 0.00827 D92 -3.12999 0.00001 -0.00001 0.00042 0.00041 -3.12958 D93 3.14003 -0.00000 0.00002 -0.00008 -0.00006 3.13997 D94 0.00146 -0.00001 0.00004 -0.00044 -0.00041 0.00105 D95 -0.00526 -0.00000 0.00001 -0.00013 -0.00012 -0.00538 D96 3.13936 -0.00001 0.00002 -0.00049 -0.00047 3.13889 D97 -0.00033 -0.00000 0.00000 -0.00009 -0.00008 -0.00041 D98 -3.13469 -0.00001 0.00004 -0.00042 -0.00038 -3.13507 D99 3.13822 0.00000 -0.00001 0.00028 0.00026 3.13848 D100 0.00386 -0.00000 0.00003 -0.00006 -0.00003 0.00383 D101 -3.10700 -0.00002 -0.00011 -0.00034 -0.00045 -3.10745 D102 0.02636 -0.00006 -0.00046 -0.00111 -0.00157 0.02479 D103 -0.00066 0.00004 0.00081 -0.00099 -0.00017 -0.00083 D104 3.13270 -0.00000 0.00046 -0.00176 -0.00130 3.13141 D105 -0.02212 -0.00011 -0.00045 -0.00152 -0.00197 -0.02409 D106 3.10453 0.00003 0.00014 0.00070 0.00084 3.10536 D107 -3.12792 -0.00017 -0.00140 -0.00085 -0.00225 -3.13017 D108 -0.00128 -0.00003 -0.00080 0.00136 0.00056 -0.00072 D109 3.14143 -0.00001 -0.00028 0.00045 0.00016 -3.14159 D110 0.00204 -0.00002 -0.00029 0.00009 -0.00020 0.00184 D111 0.00811 0.00003 0.00007 0.00122 0.00129 0.00940 D112 -3.13128 0.00002 0.00006 0.00087 0.00093 -3.13036 D113 -3.14083 -0.00002 -0.00031 0.00015 -0.00016 -3.14099 D114 -0.00090 0.00001 0.00006 -0.00019 -0.00013 -0.00104 D115 -0.00145 -0.00001 -0.00030 0.00050 0.00021 -0.00124 D116 3.13848 0.00001 0.00007 0.00017 0.00024 3.13872 D117 -0.00049 0.00003 0.00033 -0.00016 0.00017 -0.00032 D118 3.13966 0.00006 0.00051 0.00020 0.00071 3.14037 D119 -3.14038 -0.00000 -0.00004 0.00018 0.00014 -3.14025 D120 -0.00024 0.00003 0.00014 0.00054 0.00068 0.00044 D121 3.12872 0.00014 0.00081 0.00140 0.00221 3.13093 D122 0.00187 -0.00001 0.00022 -0.00079 -0.00056 0.00131 D123 -0.01146 0.00011 0.00064 0.00105 0.00168 -0.00978 D124 -3.13831 -0.00004 0.00005 -0.00114 -0.00109 -3.13940 Item Value Threshold Converged? Maximum Force 0.000524 0.000002 NO RMS Force 0.000116 0.000001 NO Maximum Displacement 0.044087 0.000006 NO RMS Displacement 0.010177 0.000004 NO Predicted change in Energy=-1.129263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.972924 7.909560 6.643616 2 9 0 -2.033453 10.795919 2.894232 3 9 0 2.329729 9.570938 -0.071489 4 8 0 1.100621 8.402821 4.413872 5 7 0 1.146735 11.141861 5.068706 6 7 0 2.173768 10.855232 5.893090 7 7 0 2.753798 12.488973 4.441594 8 7 0 -0.480733 7.362380 6.487937 9 7 0 3.718974 4.274754 12.061591 10 6 0 3.110026 11.688370 5.481073 11 6 0 1.512732 12.110433 4.207643 12 6 0 -0.084504 10.383385 5.131961 13 6 0 -0.050768 9.167736 4.170808 14 6 0 -1.334762 8.301892 4.357256 15 6 0 -1.309455 7.075801 3.434701 16 6 0 -1.462908 7.850126 5.788635 17 6 0 -2.202375 7.226613 8.018636 18 6 0 -0.877517 7.008847 7.762717 19 6 0 2.945579 4.739396 11.336459 20 6 0 0.108922 6.434281 8.695817 21 6 0 -0.144999 6.383617 10.072072 22 6 0 0.779680 5.826261 10.941068 23 6 0 1.982028 5.317038 10.437626 24 6 0 2.251777 5.371666 9.066424 25 6 0 1.317969 5.928039 8.204745 26 6 0 0.046469 9.668848 2.734910 27 6 0 1.161414 9.370682 1.952877 28 6 0 1.247556 9.870970 0.662592 29 6 0 0.262311 10.669024 0.103542 30 6 0 -0.854529 10.973516 0.875297 31 6 0 -0.940138 10.471804 2.162935 32 1 0 4.082827 11.724373 5.949707 33 1 0 0.848536 12.500651 3.448439 34 1 0 1.005081 8.007823 5.298023 35 1 0 -2.201920 8.922498 4.115486 36 1 0 -2.760402 7.007043 8.916458 37 1 0 -1.063686 6.799474 10.472112 38 1 0 0.583119 5.790181 12.006541 39 1 0 3.186733 4.977186 8.684933 40 1 0 1.516569 5.968775 7.140046 41 1 0 1.957408 8.758904 2.357287 42 1 0 0.373953 11.039565 -0.908230 43 1 0 -1.658279 11.593316 0.495640 44 1 0 -0.923120 11.039474 4.891440 45 1 0 -0.181899 10.040164 6.163648 46 1 0 -0.417919 6.479365 3.638093 47 1 0 -2.194589 6.457455 3.599891 48 1 0 -1.292795 7.385982 2.387504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.824060 0.000000 3 F 8.716132 5.416035 0.000000 4 O 4.669993 4.225948 4.795171 0.000000 5 N 5.468062 3.868024 5.503534 2.816607 0.000000 6 N 5.977350 5.166950 6.103273 3.058439 1.347799 7 N 7.656061 5.308345 5.390982 4.407993 2.188751 8 N 2.556298 5.207191 7.470107 2.808014 4.352855 9 N 9.346003 12.635524 13.311318 9.076581 10.132819 10 C 7.254874 5.826113 5.993607 3.996430 2.079238 11 C 6.610780 4.003551 5.042569 3.736141 1.346668 12 C 4.092418 2.996000 5.793486 2.417189 1.447493 13 C 4.029490 2.865600 4.881231 1.403520 2.477379 14 C 2.839884 2.974689 5.886659 2.438131 3.837892 15 C 3.709369 3.828258 5.635844 2.920312 5.023513 16 C 1.736281 4.169027 7.189322 2.960934 4.261931 17 C 1.717801 6.247239 9.564829 5.028675 5.936985 18 C 2.540551 6.275368 8.844519 4.131701 5.332644 19 C 8.191543 11.521433 12.404206 8.046537 9.138497 20 C 3.985693 7.567830 9.572683 4.815981 6.032770 21 C 4.698933 8.634585 10.916736 6.135470 7.024467 22 C 6.073735 9.867258 11.734636 7.024668 7.929374 23 C 6.757753 10.151109 11.342753 6.825287 7.965650 24 C 6.293521 9.267236 10.056909 5.670918 7.106196 25 C 4.977480 7.945428 9.098924 4.532384 6.086707 26 C 5.243073 2.371023 3.619218 2.352227 2.971019 27 C 6.421111 3.622792 2.345873 2.645174 3.584087 28 C 7.578406 4.074404 1.341638 4.031024 4.586848 29 C 7.800895 3.615880 2.347476 4.941395 5.065436 30 C 6.866508 2.344675 3.605986 4.790887 4.649525 31 C 5.547416 1.354690 4.061557 3.675881 3.639714 32 H 8.050959 6.899771 6.630644 4.720704 3.120276 33 H 6.774278 3.393983 4.813216 4.217560 2.135532 34 H 4.200572 4.773299 5.747145 0.973075 3.145608 35 H 2.830536 2.242665 6.203796 3.356468 4.128885 36 H 2.454692 7.152010 10.642659 6.093355 6.867870 37 H 4.419826 8.621850 11.417697 6.630024 7.275925 38 H 6.774819 10.720916 12.775899 8.046262 8.780188 39 H 7.120897 9.728320 9.925318 5.859079 7.432491 40 H 4.916161 7.343767 8.102039 3.678263 5.584627 41 H 6.588033 4.512727 2.587851 2.256196 3.699658 42 H 8.833397 4.507071 2.584968 5.983748 6.027555 43 H 7.286698 2.555356 4.507312 5.757025 5.383758 44 H 4.131365 2.298042 6.112961 3.357906 2.079954 45 H 3.543962 3.832558 6.738352 2.717989 2.043992 46 H 4.196031 4.668609 5.555933 2.570502 5.121881 47 H 3.461023 4.398430 6.606229 3.912215 5.938478 48 H 4.605590 3.526048 4.893195 3.296752 5.219845 6 7 8 9 10 6 N 0.000000 7 N 2.261059 0.000000 8 N 4.427215 6.397786 0.000000 9 N 9.150998 11.245858 7.631291 0.000000 10 C 1.319263 1.359552 5.711524 9.931552 0.000000 11 C 2.203005 1.318435 5.631842 11.311493 2.085931 12 C 2.429352 3.600842 3.334987 9.990075 3.468413 13 C 3.280619 4.355403 2.968715 10.020813 4.249825 14 C 4.603056 5.852785 2.480292 10.055589 5.699767 15 C 5.697422 6.842974 3.176658 10.370833 6.707849 16 C 4.718791 6.412023 1.300610 8.887360 5.978164 17 C 6.069222 8.065440 2.307710 7.753795 7.387023 18 C 5.253620 7.365330 1.381118 6.861728 6.557768 19 C 8.223710 10.374579 6.490595 1.157519 9.088499 20 C 5.627049 7.858314 2.466536 5.387436 6.851763 21 C 6.544915 8.796629 3.730512 4.830712 7.733878 22 C 7.260587 9.514833 4.876339 3.507449 8.343044 23 C 7.166670 9.380015 5.084157 2.596267 8.150685 24 C 6.336058 8.502773 4.251841 3.510970 7.313828 25 C 5.509390 7.698622 2.870556 4.834608 6.619008 26 C 3.988359 4.265619 4.436547 11.382905 4.583149 27 C 4.330592 4.295711 5.224623 11.605848 4.649401 28 C 5.402291 4.837723 6.573785 12.936875 5.476267 29 C 6.099771 5.323384 7.228175 13.993933 6.169796 30 C 5.861981 5.294819 6.684441 13.817508 6.118978 31 C 4.874165 4.786065 5.346514 12.573549 5.375304 32 H 2.098361 2.150660 6.335831 9.642838 1.080396 33 H 3.231093 2.148608 6.116153 12.251171 3.147338 34 H 3.134911 4.885917 2.010009 8.188215 4.243904 35 H 5.103135 6.114347 3.320388 10.945278 6.142609 36 H 6.949486 8.971197 3.349757 7.703219 8.257035 37 H 6.920819 9.127472 4.065754 5.636886 8.138283 38 H 8.096864 10.335091 5.835973 3.483266 9.151810 39 H 6.585736 8.638305 4.895534 3.489772 7.437109 40 H 5.085693 7.164173 2.521230 5.651717 6.164825 41 H 4.116225 4.346492 4.995706 10.834401 4.434900 42 H 7.037845 6.032003 8.303943 15.005602 6.980705 43 H 6.660467 5.986583 7.429338 14.705354 6.899298 44 H 3.260056 3.977831 4.033054 10.895942 4.127348 45 H 2.507331 4.192905 2.713851 9.123732 3.744231 46 H 5.563278 6.842572 2.984170 9.639995 6.555661 47 H 6.609217 7.846924 3.478075 10.551530 7.683766 48 H 6.028424 6.828962 4.180138 11.330735 6.889524 11 12 13 14 15 11 C 0.000000 12 C 2.527493 0.000000 13 C 3.332470 1.550083 0.000000 14 C 4.757688 2.548711 1.559837 0.000000 15 C 5.823204 3.914244 2.549968 1.534616 0.000000 16 C 5.431776 2.957807 2.519445 1.506440 2.482767 17 C 7.223392 4.773205 4.816966 3.913398 4.672528 18 C 6.661683 4.351695 4.271548 3.671267 4.350031 19 C 10.353997 8.918061 8.940628 8.928716 9.273719 20 C 7.371099 5.322961 5.288950 4.939161 5.486591 21 C 8.362776 6.356611 6.525728 6.144464 6.774199 22 C 9.239437 7.433702 7.595494 7.344808 7.891221 23 C 9.229471 7.621582 7.631064 7.541972 7.935241 24 C 8.340559 6.786423 6.609003 6.604980 6.877699 25 C 7.364561 5.590979 5.351797 5.241692 5.565432 26 C 3.206276 2.504710 1.523933 2.531477 3.008676 27 C 3.565618 3.561524 2.535703 3.626878 3.683405 28 C 4.201536 4.691717 3.806279 4.772936 4.694237 29 C 4.526021 5.048452 4.346785 5.123284 5.145709 30 C 4.242763 4.365820 3.842820 4.415001 4.685050 31 C 3.589221 3.091123 2.554041 3.111156 3.645082 32 H 3.128773 4.453494 5.175663 6.602996 7.550575 33 H 1.081581 2.861403 3.526881 4.818954 5.838331 34 H 4.275283 2.618791 1.931535 2.538974 3.114115 35 H 4.895924 2.766020 2.165793 1.093420 2.161077 36 H 8.153356 5.734330 5.876386 4.949284 5.670947 37 H 8.607427 6.505416 6.807430 6.302556 7.047121 38 H 10.081299 8.294764 8.556191 8.276384 8.871927 39 H 8.586712 7.249248 6.958409 7.087058 7.223907 40 H 6.805804 5.107311 4.637486 4.617082 4.789728 41 H 3.854128 3.808826 2.736562 3.879062 3.829628 42 H 5.349368 6.093001 5.429619 6.175752 6.116072 43 H 4.909348 5.043429 4.687686 5.084311 5.400714 44 H 2.747346 1.091595 2.187170 2.819425 4.240524 45 H 3.314173 1.091634 2.179390 2.759300 4.184015 46 H 5.980027 4.193349 2.765126 2.163192 1.091760 47 H 6.787471 4.713027 3.502504 2.171370 1.092292 48 H 5.788293 4.239863 2.810240 2.172688 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430738 0.000000 18 C 2.224282 1.366809 0.000000 19 C 7.738846 6.610267 5.704218 0.000000 20 C 3.595411 2.535441 1.474403 4.229922 0.000000 21 C 4.715439 3.026555 2.502123 3.722071 1.400400 22 C 5.972671 4.403890 3.774484 2.455347 2.420899 23 C 6.316426 5.196847 4.265484 1.438750 2.791174 24 C 5.539454 4.937425 3.764637 2.456457 2.420398 25 C 4.155152 3.756828 2.486703 3.724193 1.399724 26 C 3.861504 6.240159 5.762655 10.329132 6.782238 27 C 4.890010 7.259859 6.594675 10.615256 7.429498 28 C 6.140582 8.544357 7.944775 11.964437 8.811358 29 C 6.575930 8.976280 8.564991 12.982251 9.580385 30 C 5.853767 8.178219 7.947055 12.756997 9.093593 31 C 4.504685 6.812763 6.584341 11.494034 7.751172 32 H 6.766899 8.000880 7.080127 8.893836 7.163667 33 H 5.696198 7.616445 7.193897 11.263015 8.054990 34 H 2.521218 4.277827 3.258350 7.135184 3.850214 35 H 2.120271 4.255656 4.326476 9.804975 5.701811 36 H 3.489636 1.079671 2.208253 6.599761 2.934239 37 H 4.816452 2.738358 2.723843 4.589686 2.159536 38 H 6.862358 5.072051 4.650661 2.671026 3.405968 39 H 6.185588 5.877616 4.636406 2.673067 3.405315 40 H 3.774001 4.023013 2.683490 4.600361 2.149091 41 H 4.929360 7.190451 6.349659 9.887288 6.999839 42 H 7.641635 10.043158 9.643557 14.008490 10.654418 43 H 6.485788 8.715482 8.627709 13.626999 9.847922 44 H 3.356825 5.094483 4.948966 9.807960 6.061865 45 H 2.564739 3.929297 3.497111 8.039728 4.415750 46 H 2.756051 4.788719 4.183790 8.579361 5.085289 47 H 2.695457 4.485196 4.400890 9.446033 5.592421 48 H 3.436868 5.706347 5.404406 10.249489 6.531873 21 22 23 24 25 21 C 0.000000 22 C 1.385941 0.000000 23 C 2.407377 1.399429 0.000000 24 C 2.789249 2.426523 1.398550 0.000000 25 C 2.415520 2.790623 2.408329 1.387097 0.000000 26 C 8.041353 9.090880 9.056294 7.963494 6.747552 27 C 8.749320 9.669344 9.439089 8.233078 7.138779 28 C 10.131099 11.055571 10.808748 9.585228 8.510919 29 C 10.858279 11.881583 11.764118 10.599681 9.445679 30 C 10.302974 11.422987 11.466470 10.398290 9.159552 31 C 8.938678 10.079408 10.177483 9.157395 7.889760 32 H 7.961915 8.403106 8.099921 7.309142 6.806403 33 H 9.070707 10.034526 10.086517 9.184404 8.126626 34 H 5.172260 6.054253 5.883049 4.764916 3.587818 35 H 6.793950 8.066300 8.394892 7.546895 6.170774 36 H 2.926505 4.245641 5.259344 5.274361 4.278305 37 H 1.084874 2.136600 3.387503 3.873872 3.401857 38 H 2.150463 1.084053 2.154601 3.406444 3.874618 39 H 3.873325 3.406608 2.153775 1.084110 2.151042 40 H 3.395539 3.874414 3.393441 2.146626 1.083830 41 H 8.341464 9.147062 8.782877 7.521474 6.528051 42 H 11.937931 12.951796 12.808656 11.625190 10.491196 43 H 11.006318 12.178241 12.307989 11.289634 10.019168 44 H 7.008668 8.165483 8.482119 7.722339 6.490550 45 H 5.352333 6.442465 6.727360 6.011968 4.829622 46 H 6.440477 7.429282 7.303724 6.149882 4.916460 47 H 6.789360 7.945915 8.093164 7.129663 5.815757 48 H 7.834205 8.938196 8.933614 7.824925 6.540794 26 27 28 29 30 26 C 0.000000 27 C 1.394123 0.000000 28 C 2.403740 1.386559 0.000000 29 C 2.823303 2.431896 1.385689 0.000000 30 C 2.443792 2.791824 2.383194 1.391278 0.000000 31 C 1.394735 2.381830 2.719933 2.392881 1.384578 32 H 5.554484 5.481712 6.279129 7.063126 7.119755 33 H 3.028455 3.483002 3.851673 3.858349 3.442911 34 H 3.201170 3.615498 5.001733 5.883565 5.640389 35 H 2.741949 4.023651 4.972018 5.021801 4.064599 36 H 7.292138 8.334200 9.612082 10.010714 9.166544 37 H 8.326467 9.172761 10.535778 11.146253 10.467342 38 H 10.064552 10.687871 12.073919 12.868078 12.362783 39 H 8.202179 8.290073 9.595181 10.704651 10.643223 40 H 5.937757 6.213359 7.566829 8.554408 8.361616 41 H 2.149949 1.082324 2.147690 3.406064 3.873988 42 H 3.906223 3.404585 2.143893 1.083258 2.166680 43 H 3.409410 3.874831 3.382045 2.167193 1.083654 44 H 2.733010 3.970554 4.894936 4.946358 4.017270 45 H 3.456338 4.470267 5.686263 6.108820 5.412046 46 H 3.347267 3.700535 4.809407 5.523496 5.293492 47 H 4.010434 4.739441 5.668172 5.999844 5.441872 48 H 2.669419 3.186076 3.950173 4.291061 3.917811 31 32 33 34 35 31 C 0.000000 32 H 6.413949 0.000000 33 H 2.994678 4.161681 0.000000 34 H 4.436649 4.869287 4.861170 0.000000 35 H 2.793725 7.121301 4.749044 3.538345 0.000000 36 H 7.805639 8.825225 8.550053 5.317283 5.199058 37 H 9.085356 8.437617 9.246189 5.701851 6.797758 38 H 11.006111 9.173213 10.878510 7.078150 8.935133 39 H 9.474088 7.335460 9.459945 5.041382 8.092152 40 H 7.147329 6.413228 7.532572 2.795065 5.630241 41 H 3.371582 5.120244 4.052268 3.181034 4.518632 42 H 3.388399 7.826622 4.619585 6.935947 6.029496 43 H 2.133868 7.919870 3.978241 6.558364 4.531237 44 H 2.786984 5.162221 2.712205 3.615823 2.592108 45 H 4.094746 4.590231 3.806331 2.507716 3.086200 46 H 4.288166 7.287687 6.155953 2.667673 3.062591 47 H 4.444489 8.524554 6.767848 3.940201 2.518398 48 H 3.114016 7.772274 5.645416 3.760060 2.484615 36 37 38 39 40 36 H 0.000000 37 H 2.311275 0.000000 38 H 4.712589 2.466801 0.000000 39 H 6.288270 4.957903 4.298005 0.000000 40 H 4.746170 4.295398 4.958428 2.481808 0.000000 41 H 8.267374 8.877881 10.188724 7.473403 5.554633 42 H 11.072937 12.229365 13.942421 11.691576 9.580879 43 H 9.651879 11.084425 13.084384 11.589300 9.266244 44 H 5.986391 7.010083 8.969309 8.248201 6.059728 45 H 4.840089 5.462827 7.265467 6.583184 4.518225 46 H 5.798863 6.871921 8.456239 6.381274 4.033190 47 H 5.374763 6.973044 8.878777 7.550330 5.152107 48 H 6.702590 8.109093 9.929326 8.094819 5.699795 41 42 43 44 45 41 H 0.000000 42 H 4.286297 0.000000 43 H 4.957097 2.531296 0.000000 44 H 4.463224 5.942943 4.491131 0.000000 45 H 4.550456 7.163745 6.059563 1.779479 0.000000 46 H 3.532554 6.487799 6.129111 4.756122 4.371890 47 H 4.907118 6.922160 6.025037 4.927436 4.843509 48 H 3.528406 5.195053 4.627568 4.444588 4.747425 46 47 48 46 H 0.000000 47 H 1.777216 0.000000 48 H 1.775201 1.773493 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2364930 0.0725051 0.0649851 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.6406520221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.001311 0.002420 -0.002913 Rot= 1.000000 -0.000104 0.000007 0.000051 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2279 2082. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2398 622. Error on total polarization charges = 0.00611 SCF Done: E(RM062X) = -1794.87278018 A.U. after 9 cycles NFock= 9 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 0.000086812 -0.000161513 -0.000010646 2 9 0.000004506 0.000047026 0.000046890 3 9 -0.000122468 0.000047900 0.000078681 4 8 -0.000020731 0.000140115 -0.000187317 5 7 -0.000375822 -0.000245287 -0.000092257 6 7 0.000026365 0.000392615 -0.000242626 7 7 -0.000131019 -0.000211143 0.000222711 8 7 -0.000117103 -0.000204807 0.000028070 9 7 -0.000003010 -0.000043187 -0.000040422 10 6 0.000604606 -0.000013523 0.000204601 11 6 -0.000099258 0.000106900 -0.000074472 12 6 0.000018247 0.000214532 -0.000008387 13 6 0.000206493 -0.000197694 0.000090306 14 6 -0.000004071 -0.000047706 0.000023247 15 6 -0.000045389 -0.000001028 -0.000037556 16 6 -0.000080497 0.000169790 0.000008502 17 6 0.000012169 0.000083072 0.000136316 18 6 -0.000073445 -0.000014363 0.000027220 19 6 -0.000040688 0.000108828 0.000046651 20 6 -0.000052243 0.000019145 -0.000012752 21 6 0.000016934 -0.000023612 0.000113101 22 6 -0.000137252 0.000064223 -0.000018336 23 6 0.000108970 -0.000094560 -0.000016263 24 6 -0.000057289 0.000045437 -0.000087805 25 6 0.000131578 -0.000049063 -0.000015924 26 6 0.000036582 0.000011420 -0.000010098 27 6 -0.000021227 0.000004081 0.000030170 28 6 0.000194691 -0.000068221 -0.000178170 29 6 -0.000056756 0.000044263 0.000056848 30 6 0.000010714 0.000005047 -0.000004822 31 6 0.000016656 -0.000040135 -0.000065830 32 1 0.000044763 0.000014173 0.000025636 33 1 -0.000047267 -0.000043194 -0.000008151 34 1 -0.000033638 0.000029772 -0.000046883 35 1 0.000019930 -0.000064675 -0.000012417 36 1 -0.000000262 -0.000009708 0.000024474 37 1 -0.000002976 -0.000003140 0.000012066 38 1 -0.000013014 -0.000002146 0.000018612 39 1 0.000025444 -0.000008122 -0.000019302 40 1 0.000013739 -0.000011368 -0.000004385 41 1 -0.000014021 0.000001547 0.000030986 42 1 0.000016906 -0.000003935 -0.000009572 43 1 -0.000012324 -0.000000918 0.000009536 44 1 -0.000059877 -0.000029086 0.000016005 45 1 -0.000020372 0.000012003 -0.000020540 46 1 0.000014015 0.000025707 0.000015373 47 1 0.000026326 0.000008204 -0.000008553 48 1 0.000005574 -0.000003666 -0.000032514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604606 RMS 0.000104994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441053 RMS 0.000078468 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= -7.26D-06 DEPred=-1.13D-05 R= 6.43D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 6.1257D-01 8.8761D-02 Trust test= 6.43D-01 RLast= 2.96D-02 DXMaxT set to 3.64D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00265 0.00297 0.00539 0.00732 0.00950 Eigenvalues --- 0.01102 0.01106 0.01221 0.01481 0.01542 Eigenvalues --- 0.01620 0.01691 0.01717 0.01793 0.01830 Eigenvalues --- 0.02075 0.02103 0.02112 0.02152 0.02157 Eigenvalues --- 0.02186 0.02187 0.02201 0.02209 0.02211 Eigenvalues --- 0.02216 0.02218 0.02233 0.02242 0.02252 Eigenvalues --- 0.02265 0.02268 0.02307 0.02380 0.02466 Eigenvalues --- 0.02501 0.02544 0.03230 0.04325 0.04571 Eigenvalues --- 0.04950 0.05344 0.05473 0.05578 0.05662 Eigenvalues --- 0.05873 0.06878 0.07687 0.09398 0.12634 Eigenvalues --- 0.15291 0.15932 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16051 0.16099 0.17054 Eigenvalues --- 0.18402 0.18776 0.20601 0.21955 0.22101 Eigenvalues --- 0.22396 0.22790 0.23412 0.23540 0.23623 Eigenvalues --- 0.23772 0.24177 0.24560 0.24934 0.24989 Eigenvalues --- 0.24996 0.24999 0.25000 0.25171 0.25598 Eigenvalues --- 0.26888 0.27843 0.29012 0.29270 0.30154 Eigenvalues --- 0.30781 0.32870 0.33892 0.34453 0.34525 Eigenvalues --- 0.34576 0.34661 0.34748 0.35029 0.35284 Eigenvalues --- 0.35368 0.35492 0.35530 0.35541 0.35548 Eigenvalues --- 0.35597 0.35657 0.35756 0.35998 0.36161 Eigenvalues --- 0.36582 0.39179 0.39854 0.41891 0.42531 Eigenvalues --- 0.43122 0.43287 0.44391 0.45768 0.46396 Eigenvalues --- 0.46717 0.46837 0.46902 0.47056 0.47394 Eigenvalues --- 0.47761 0.48109 0.48436 0.50054 0.52539 Eigenvalues --- 0.52742 0.53667 0.54188 0.56170 0.59884 Eigenvalues --- 0.64458 0.65361 1.29423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-7.35805376D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21716 0.03539 -0.17043 -0.05079 0.01416 RFO-DIIS coefs: -0.04549 Iteration 1 RMS(Cart)= 0.00701698 RMS(Int)= 0.00000637 Iteration 2 RMS(Cart)= 0.00001344 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28110 0.00002 -0.00014 0.00004 -0.00009 3.28100 R2 3.24617 0.00000 0.00011 -0.00001 0.00010 3.24627 R3 2.55999 0.00003 0.00013 0.00003 0.00016 2.56015 R4 2.53533 -0.00015 -0.00022 -0.00014 -0.00036 2.53497 R5 2.65227 -0.00018 -0.00018 -0.00022 -0.00040 2.65187 R6 1.83884 -0.00005 0.00001 -0.00006 -0.00006 1.83879 R7 2.54697 0.00022 -0.00020 0.00030 0.00010 2.54707 R8 2.54483 -0.00003 0.00018 -0.00008 0.00009 2.54493 R9 2.73537 0.00003 -0.00045 0.00011 -0.00033 2.73503 R10 2.49305 0.00003 0.00001 0.00004 0.00005 2.49309 R11 2.56918 -0.00003 -0.00008 -0.00003 -0.00011 2.56907 R12 2.49148 0.00022 -0.00033 0.00029 -0.00004 2.49144 R13 2.45780 0.00004 -0.00006 0.00004 -0.00002 2.45778 R14 2.60993 0.00009 -0.00015 0.00013 -0.00002 2.60992 R15 2.18739 -0.00001 -0.00006 0.00000 -0.00006 2.18733 R16 2.04165 0.00005 -0.00006 0.00011 0.00005 2.04171 R17 2.04389 0.00002 0.00003 0.00003 0.00006 2.04395 R18 2.92923 0.00015 -0.00037 0.00043 0.00007 2.92930 R19 2.06282 0.00002 0.00014 -0.00002 0.00012 2.06294 R20 2.06289 -0.00002 0.00015 -0.00007 0.00008 2.06297 R21 2.94766 0.00028 -0.00029 0.00058 0.00028 2.94795 R22 2.87982 0.00003 -0.00003 0.00009 0.00006 2.87988 R23 2.90000 0.00001 0.00001 0.00000 0.00002 2.90002 R24 2.84676 0.00024 -0.00030 0.00047 0.00017 2.84693 R25 2.06626 -0.00005 0.00010 -0.00005 0.00005 2.06631 R26 2.06313 -0.00000 0.00001 -0.00001 -0.00000 2.06313 R27 2.06413 -0.00003 0.00008 -0.00006 0.00002 2.06415 R28 2.06414 0.00003 -0.00005 0.00007 0.00002 2.06416 R29 2.58290 -0.00006 0.00002 -0.00007 -0.00004 2.58285 R30 2.04028 0.00002 -0.00006 0.00005 -0.00001 2.04027 R31 2.78622 -0.00003 -0.00002 -0.00005 -0.00007 2.78615 R32 2.71884 -0.00005 0.00015 -0.00010 0.00004 2.71889 R33 2.64637 0.00007 -0.00020 0.00012 -0.00008 2.64630 R34 2.64510 0.00010 -0.00026 0.00018 -0.00008 2.64501 R35 2.61905 -0.00010 0.00004 -0.00013 -0.00009 2.61896 R36 2.05012 0.00001 0.00004 0.00001 0.00005 2.05017 R37 2.64454 0.00011 -0.00019 0.00018 -0.00001 2.64452 R38 2.04856 0.00002 -0.00001 0.00004 0.00003 2.04860 R39 2.64288 0.00006 -0.00014 0.00010 -0.00004 2.64283 R40 2.62123 -0.00009 0.00007 -0.00013 -0.00005 2.62118 R41 2.04867 0.00003 -0.00003 0.00006 0.00003 2.04870 R42 2.04814 0.00001 0.00001 0.00001 0.00002 2.04816 R43 2.63451 -0.00000 -0.00007 0.00001 -0.00005 2.63446 R44 2.63567 -0.00001 0.00002 -0.00003 -0.00001 2.63566 R45 2.62022 0.00007 0.00000 0.00010 0.00011 2.62032 R46 2.04530 0.00000 -0.00001 -0.00001 -0.00002 2.04528 R47 2.61857 0.00004 -0.00007 0.00007 0.00000 2.61857 R48 2.62913 -0.00001 0.00005 -0.00002 0.00004 2.62917 R49 2.04706 0.00001 -0.00003 0.00002 -0.00001 2.04705 R50 2.61647 -0.00002 -0.00006 -0.00002 -0.00008 2.61639 R51 2.04781 0.00000 0.00001 0.00001 0.00002 2.04783 A1 1.56124 0.00016 -0.00020 0.00041 0.00021 1.56144 A2 1.87344 -0.00007 0.00068 -0.00047 0.00021 1.87365 A3 1.91447 -0.00025 0.00021 -0.00067 -0.00047 1.91401 A4 2.10598 0.00019 0.00002 0.00054 0.00056 2.10654 A5 2.26009 0.00006 -0.00019 0.00019 -0.00001 2.26008 A6 1.78796 0.00042 -0.00049 0.00126 0.00077 1.78872 A7 1.78569 0.00032 -0.00032 0.00095 0.00063 1.78631 A8 1.95553 0.00009 0.00004 0.00021 0.00024 1.95578 A9 2.00945 -0.00044 0.00053 -0.00137 -0.00084 2.00861 A10 2.12302 0.00023 -0.00028 0.00071 0.00044 2.12346 A11 2.15070 0.00021 -0.00026 0.00065 0.00039 2.15110 A12 1.92717 -0.00005 0.00007 -0.00016 -0.00008 1.92708 A13 2.14291 -0.00003 0.00012 -0.00017 -0.00005 2.14286 A14 2.21309 0.00008 -0.00019 0.00033 0.00014 2.21322 A15 1.94478 0.00004 -0.00010 0.00013 0.00003 1.94481 A16 1.90594 0.00002 -0.00015 0.00016 0.00001 1.90595 A17 1.85661 -0.00000 0.00003 0.00009 0.00012 1.85673 A18 1.92992 -0.00004 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1.90108 A37 1.89788 0.00001 -0.00014 0.00000 -0.00014 1.89774 A38 1.89452 -0.00001 0.00010 0.00003 0.00013 1.89465 A39 1.98759 -0.00019 0.00017 -0.00043 -0.00027 1.98732 A40 2.13128 -0.00003 0.00028 -0.00003 0.00025 2.13153 A41 2.16410 0.00021 -0.00042 0.00041 -0.00001 2.16409 A42 1.92652 -0.00011 0.00017 -0.00032 -0.00015 1.92636 A43 2.11139 0.00007 -0.00007 0.00018 0.00011 2.11151 A44 2.24501 0.00004 -0.00009 0.00009 -0.00000 2.24501 A45 1.99381 0.00005 -0.00018 0.00016 -0.00001 1.99380 A46 2.08482 -0.00002 0.00004 -0.00005 -0.00002 2.08480 A47 2.20446 -0.00003 0.00014 -0.00010 0.00004 2.20449 A48 2.11150 -0.00002 0.00011 -0.00007 0.00003 2.11153 A49 2.09072 -0.00002 0.00005 -0.00004 0.00001 2.09073 A50 2.08096 0.00004 -0.00016 0.00011 -0.00004 2.08092 A51 2.10572 -0.00002 0.00010 -0.00007 0.00003 2.10575 A52 2.09678 0.00002 -0.00018 0.00010 -0.00008 2.09670 A53 2.08051 -0.00000 0.00007 -0.00003 0.00004 2.08056 A54 2.08747 -0.00001 0.00015 -0.00004 0.00012 2.08759 A55 2.10444 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-0.00002 2.07320 A74 2.14012 -0.00005 -0.00002 -0.00011 -0.00013 2.13999 A75 2.06350 0.00002 0.00001 0.00007 0.00008 2.06358 A76 2.09503 -0.00003 -0.00008 -0.00010 -0.00018 2.09484 A77 2.12465 0.00001 0.00007 0.00003 0.00010 2.12475 A78 2.07853 -0.00000 0.00004 -0.00003 0.00000 2.07853 A79 2.12496 0.00002 0.00008 0.00006 0.00014 2.12510 A80 2.07969 -0.00001 -0.00011 -0.00003 -0.00014 2.07955 A81 2.07974 -0.00003 0.00011 -0.00009 0.00001 2.07975 A82 2.05470 0.00001 -0.00002 0.00004 0.00003 2.05472 A83 2.14869 0.00002 -0.00009 0.00005 -0.00004 2.14865 A84 3.13930 0.00008 0.00014 0.00232 0.00246 3.14176 A85 3.14210 0.00008 -0.00087 0.00394 0.00307 3.14517 D1 -0.00250 0.00009 -0.00098 0.00375 0.00277 0.00027 D2 3.11803 0.00005 0.00001 0.00107 0.00108 3.11912 D3 0.00891 -0.00008 0.00075 -0.00328 -0.00252 0.00639 D4 -3.11000 -0.00002 0.00042 -0.00121 -0.00080 -3.11079 D5 1.17317 0.00006 0.00124 0.00039 0.00163 1.17480 D6 -0.95002 -0.00002 0.00155 -0.00072 0.00083 -0.94919 D7 -3.04689 -0.00001 0.00122 -0.00004 0.00118 -3.04572 D8 0.00843 -0.00003 0.00015 -0.00102 -0.00087 0.00756 D9 3.07909 -0.00001 0.00059 -0.00028 0.00031 3.07941 D10 -0.01022 0.00002 -0.00003 0.00063 0.00060 -0.00962 D11 3.13797 0.00001 -0.00071 0.00030 -0.00041 3.13756 D12 -3.07273 -0.00001 -0.00054 -0.00020 -0.00075 -3.07348 D13 0.07546 -0.00002 -0.00122 -0.00054 -0.00176 0.07371 D14 -1.58276 -0.00003 -0.00046 -0.00100 -0.00146 -1.58422 D15 2.56336 -0.00001 -0.00005 -0.00101 -0.00106 2.56230 D16 0.50883 -0.00001 -0.00039 -0.00083 -0.00122 0.50761 D17 1.47225 -0.00001 0.00010 -0.00013 -0.00003 1.47222 D18 -0.66481 0.00000 0.00051 -0.00014 0.00037 -0.66444 D19 -2.71935 0.00001 0.00018 0.00004 0.00021 -2.71913 D20 -0.00425 0.00004 -0.00023 0.00112 0.00090 -0.00335 D21 3.13125 0.00000 0.00004 0.00003 0.00007 3.13132 D22 -0.00160 -0.00003 0.00021 -0.00077 -0.00056 -0.00216 D23 -3.13699 0.00001 -0.00006 0.00034 0.00028 -3.13671 D24 0.00698 0.00001 -0.00010 0.00006 -0.00004 0.00694 D25 -3.14154 0.00002 0.00061 0.00041 0.00102 -3.14052 D26 -0.00466 -0.00008 0.00092 -0.00311 -0.00219 -0.00685 D27 -3.12474 -0.00003 -0.00011 -0.00036 -0.00048 -3.12521 D28 0.01192 0.00001 -0.00032 0.00049 0.00017 0.01210 D29 3.13936 0.00002 -0.00035 0.00092 0.00057 3.13993 D30 0.92385 -0.00006 -0.00035 0.00213 0.00177 0.92562 D31 3.05263 0.00006 -0.00064 0.00348 0.00284 3.05547 D32 -1.11453 0.00003 -0.00042 0.00263 0.00221 -1.11232 D33 3.04705 -0.00004 -0.00074 0.00232 0.00157 3.04862 D34 -1.10735 0.00008 -0.00103 0.00367 0.00264 -1.10472 D35 1.00867 0.00005 -0.00081 0.00282 0.00201 1.01068 D36 -1.13033 -0.00008 -0.00039 0.00192 0.00153 -1.12880 D37 0.99846 0.00004 -0.00068 0.00327 0.00259 1.00105 D38 3.11448 0.00001 -0.00045 0.00242 0.00196 3.11645 D39 -1.00173 0.00004 0.00150 0.00021 0.00172 -1.00002 D40 1.12068 0.00008 0.00076 0.00147 0.00223 1.12290 D41 -3.09802 0.00009 0.00088 0.00141 0.00228 -3.09574 D42 -3.12153 -0.00007 0.00182 -0.00097 0.00086 -3.12068 D43 -0.99912 -0.00003 0.00108 0.00029 0.00137 -0.99776 D44 1.06536 -0.00002 0.00120 0.00023 0.00142 1.06679 D45 1.05833 -0.00001 0.00176 -0.00032 0.00144 1.05978 D46 -3.10244 0.00003 0.00101 0.00094 0.00195 -3.10049 D47 -1.03796 0.00004 0.00113 0.00088 0.00201 -1.03595 D48 -0.03234 0.00004 0.00179 0.00018 0.00197 -0.03036 D49 -3.13727 0.00005 0.00250 -0.00030 0.00220 -3.13507 D50 2.03779 0.00004 0.00169 0.00024 0.00193 2.03972 D51 -1.06714 0.00005 0.00240 -0.00025 0.00215 -1.06498 D52 -2.13221 0.00001 0.00168 -0.00002 0.00166 -2.13056 D53 1.04605 0.00002 0.00239 -0.00051 0.00188 1.04793 D54 1.00959 0.00011 -0.00187 0.00118 -0.00068 1.00891 D55 3.10495 0.00011 -0.00187 0.00114 -0.00073 3.10422 D56 -1.08297 0.00012 -0.00161 0.00126 -0.00035 -1.08332 D57 -1.12340 -0.00012 -0.00104 -0.00082 -0.00185 -1.12526 D58 0.97195 -0.00012 -0.00104 -0.00086 -0.00190 0.97006 D59 3.06722 -0.00011 -0.00078 -0.00074 -0.00152 3.06570 D60 3.09182 -0.00000 -0.00143 -0.00011 -0.00154 3.09027 D61 -1.09601 -0.00001 -0.00143 -0.00016 -0.00159 -1.09760 D62 0.99925 0.00000 -0.00117 -0.00003 -0.00121 0.99804 D63 2.37170 0.00000 -0.00147 -0.00301 -0.00448 2.36723 D64 -0.79312 -0.00005 -0.00036 -0.00597 -0.00634 -0.79945 D65 -1.77338 -0.00001 -0.00195 -0.00204 -0.00399 -1.77737 D66 1.34499 -0.00007 -0.00085 -0.00501 -0.00585 1.33914 D67 0.30819 -0.00003 -0.00148 -0.00279 -0.00427 0.30392 D68 -2.85663 -0.00009 -0.00037 -0.00576 -0.00613 -2.86276 D69 -0.01357 0.00006 -0.00042 0.00232 0.00190 -0.01167 D70 -3.13987 0.00005 -0.00039 0.00186 0.00147 -3.13840 D71 3.10312 -0.00001 -0.00005 0.00005 0.00000 3.10313 D72 -0.02317 -0.00001 -0.00002 -0.00041 -0.00042 -0.02360 D73 2.85147 0.00000 0.00037 -0.00005 0.00032 2.85179 D74 -0.29222 -0.00000 0.00038 -0.00016 0.00022 -0.29200 D75 -0.30614 0.00001 0.00033 0.00043 0.00077 -0.30538 D76 2.83336 0.00000 0.00034 0.00033 0.00067 2.83403 D77 3.12689 -0.00000 0.00001 -0.00017 -0.00016 3.12673 D78 -0.03519 -0.00000 -0.00024 -0.00005 -0.00029 -0.03548 D79 -0.01262 -0.00000 -0.00000 -0.00006 -0.00007 -0.01269 D80 3.10849 0.00000 -0.00025 0.00005 -0.00019 3.10829 D81 -3.13022 0.00000 0.00003 0.00011 0.00014 -3.13008 D82 0.00449 -0.00000 0.00014 -0.00001 0.00012 0.00461 D83 0.00931 0.00000 0.00004 0.00000 0.00005 0.00936 D84 -3.13916 -0.00000 0.00015 -0.00012 0.00003 -3.13913 D85 0.00695 0.00000 -0.00005 0.00008 0.00002 0.00697 D86 3.13857 0.00000 -0.00012 0.00011 -0.00001 3.13856 D87 -3.11435 -0.00000 0.00019 -0.00004 0.00015 -3.11420 D88 0.01727 0.00000 0.00013 -0.00001 0.00012 0.01739 D89 3.13997 -0.00000 0.00006 -0.00003 0.00003 3.14000 D90 0.00213 -0.00000 0.00007 -0.00003 0.00004 0.00217 D91 0.00827 -0.00000 0.00012 -0.00006 0.00006 0.00833 D92 -3.12958 -0.00000 0.00013 -0.00006 0.00007 -3.12951 D93 3.13997 -0.00000 -0.00002 -0.00003 -0.00005 3.13992 D94 0.00105 0.00000 -0.00014 0.00007 -0.00007 0.00099 D95 -0.00538 -0.00000 -0.00003 -0.00003 -0.00006 -0.00544 D96 3.13889 0.00000 -0.00015 0.00007 -0.00008 3.13882 D97 -0.00041 0.00000 -0.00003 0.00004 0.00002 -0.00039 D98 -3.13507 0.00001 -0.00013 0.00017 0.00004 -3.13503 D99 3.13848 -0.00000 0.00009 -0.00006 0.00003 3.13852 D100 0.00383 0.00000 -0.00001 0.00006 0.00005 0.00388 D101 -3.10745 0.00000 0.00005 -0.00010 -0.00005 -3.10750 D102 0.02479 0.00001 -0.00007 -0.00020 -0.00027 0.02452 D103 -0.00083 -0.00001 -0.00063 0.00036 -0.00027 -0.00110 D104 3.13141 -0.00000 -0.00074 0.00026 -0.00048 3.13092 D105 -0.02409 0.00003 -0.00013 0.00030 0.00018 -0.02392 D106 3.10536 -0.00001 0.00003 -0.00007 -0.00004 3.10532 D107 -3.13017 0.00004 0.00056 -0.00017 0.00040 -3.12978 D108 -0.00072 -0.00000 0.00072 -0.00055 0.00018 -0.00054 D109 -3.14159 -0.00000 0.00026 -0.00021 0.00005 -3.14154 D110 0.00184 0.00001 0.00015 0.00009 0.00024 0.00208 D111 0.00940 -0.00000 0.00038 -0.00011 0.00027 0.00967 D112 -3.13036 0.00001 0.00026 0.00020 0.00046 -3.12989 D113 -3.14099 0.00000 0.00017 -0.00008 0.00008 -3.14091 D114 -0.00104 0.00000 -0.00011 0.00017 0.00006 -0.00097 D115 -0.00124 -0.00001 0.00028 -0.00039 -0.00010 -0.00135 D116 3.13872 -0.00001 0.00000 -0.00013 -0.00013 3.13859 D117 -0.00032 -0.00000 -0.00021 0.00021 0.00001 -0.00031 D118 3.14037 -0.00001 -0.00023 0.00023 0.00001 3.14037 D119 -3.14025 -0.00000 0.00008 -0.00005 0.00003 -3.14022 D120 0.00044 -0.00001 0.00006 -0.00003 0.00003 0.00047 D121 3.13093 -0.00003 -0.00015 -0.00012 -0.00026 3.13066 D122 0.00131 0.00001 -0.00030 0.00026 -0.00005 0.00126 D123 -0.00978 -0.00003 -0.00013 -0.00014 -0.00026 -0.01005 D124 -3.13940 0.00001 -0.00028 0.00024 -0.00005 -3.13945 Item Value Threshold Converged? Maximum Force 0.000441 0.000002 NO RMS Force 0.000078 0.000001 NO Maximum Displacement 0.035279 0.000006 NO RMS Displacement 0.007020 0.000004 NO Predicted change in Energy=-3.666053D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969421 7.914709 6.645226 2 9 0 -2.031795 10.796615 2.896788 3 9 0 2.327250 9.570571 -0.074554 4 8 0 1.105640 8.406442 4.413360 5 7 0 1.145472 11.147591 5.064344 6 7 0 2.175264 10.866807 5.887382 7 7 0 2.746182 12.500105 4.432761 8 7 0 -0.479351 7.359199 6.489566 9 7 0 3.711680 4.258045 12.061931 10 6 0 3.108042 11.702459 5.472490 11 6 0 1.506164 12.116608 4.201468 12 6 0 -0.082907 10.385137 5.131235 13 6 0 -0.047430 9.168686 4.171103 14 6 0 -1.330056 8.300721 4.358368 15 6 0 -1.302041 7.073348 3.437585 16 6 0 -1.459648 7.850663 5.790252 17 6 0 -2.200403 7.232781 8.021671 18 6 0 -0.876726 7.008900 7.765044 19 6 0 2.939340 4.728121 11.339234 20 6 0 0.107991 6.431581 8.698208 21 6 0 -0.145335 6.383335 10.074619 22 6 0 0.777562 5.823224 10.943662 23 6 0 1.977652 5.308690 10.440253 24 6 0 2.246742 5.360974 9.068854 25 6 0 1.314749 5.920113 8.207048 26 6 0 0.047845 9.669236 2.734842 27 6 0 1.161811 9.370931 1.951520 28 6 0 1.246215 9.870648 0.660837 29 6 0 0.260147 10.668475 0.102915 30 6 0 -0.855680 10.973228 0.876068 31 6 0 -0.939547 10.472000 2.163962 32 1 0 4.081541 11.743042 5.939362 33 1 0 0.839312 12.502739 3.442457 34 1 0 1.011460 8.010625 5.297257 35 1 0 -2.197836 8.919740 4.114650 36 1 0 -2.758722 7.016716 8.920156 37 1 0 -1.062124 6.803384 10.474702 38 1 0 0.581539 5.788983 12.009312 39 1 0 3.179997 4.962437 8.687366 40 1 0 1.512892 5.959007 7.142185 41 1 0 1.958424 8.759648 2.355435 42 1 0 0.370530 11.038619 -0.909135 43 1 0 -1.660031 11.592863 0.497388 44 1 0 -0.924316 11.038114 4.891714 45 1 0 -0.176920 10.042678 6.163534 46 1 0 -0.409016 6.479502 3.642014 47 1 0 -2.185642 6.453021 3.603619 48 1 0 -1.285859 7.381948 2.389903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820302 0.000000 3 F 8.715047 5.416025 0.000000 4 O 4.672168 4.225685 4.794673 0.000000 5 N 5.466540 3.862190 5.503804 2.817670 0.000000 6 N 5.979716 5.162164 6.103115 3.061084 1.347851 7 N 7.654343 5.300014 5.391990 4.410196 2.188713 8 N 2.556026 5.209027 7.473609 2.814169 4.361562 9 N 9.346069 12.638839 13.320430 9.083023 10.149754 10 C 7.256577 5.820028 5.993686 3.999387 2.079938 11 C 6.607479 3.995213 5.043892 3.737733 1.346718 12 C 4.089884 2.993365 5.794187 2.417275 1.447317 13 C 4.028868 2.865613 4.881211 1.403308 2.477289 14 C 2.840113 2.976263 5.885508 2.438610 3.838139 15 C 3.711739 3.832455 5.634092 2.919967 5.023557 16 C 1.736231 4.168707 7.189897 2.964021 4.264191 17 C 1.717852 6.244499 9.566283 5.032625 5.938552 18 C 2.540444 6.275419 8.847989 4.137232 5.339647 19 C 8.191550 11.524482 12.413642 8.053585 9.154332 20 C 3.985583 7.568929 9.578085 4.822376 6.043351 21 C 4.699075 8.634641 10.921440 6.140665 7.033291 22 C 6.073775 9.868094 11.740750 7.030327 7.940442 23 C 6.757743 10.153662 11.351079 6.832270 7.980331 24 C 6.293162 9.270732 10.066235 5.678963 7.122768 25 C 4.977128 7.948489 9.106916 4.540664 6.101783 26 C 5.241504 2.371100 3.619133 2.351808 2.969326 27 C 6.420167 3.622876 2.345864 2.644626 3.584196 28 C 7.576952 4.074585 1.341448 4.030519 4.586023 29 C 7.798408 3.615957 2.347297 4.940808 5.062522 30 C 6.863354 2.344728 3.605852 4.790365 4.645070 31 C 5.544533 1.354774 4.061464 3.675474 3.635374 32 H 8.054218 6.893900 6.630562 4.724147 3.121012 33 H 6.768619 3.384062 4.814658 4.218202 2.135574 34 H 4.204002 4.773405 5.746397 0.973044 3.148454 35 H 2.830062 2.243527 6.200758 3.356435 4.128310 36 H 2.454809 7.148218 10.643969 6.097200 6.868344 37 H 4.420148 8.620379 11.420682 6.633918 7.281318 38 H 6.775060 10.721194 12.781539 8.051352 8.790067 39 H 7.120504 9.732995 9.936463 5.867815 7.451289 40 H 4.915574 7.347833 8.110974 3.688127 5.601234 41 H 6.587859 4.512665 2.588141 2.255449 3.701533 42 H 8.830768 4.507192 2.584655 5.983117 6.024521 43 H 7.282804 2.555257 4.507238 5.756479 5.378309 44 H 4.124672 2.294464 6.114751 3.357863 2.079858 45 H 3.543775 3.831529 6.738507 2.717597 2.043960 46 H 4.199378 4.671856 5.554703 2.569486 5.121573 47 H 3.464422 4.403417 6.604109 3.912041 5.938773 48 H 4.607168 3.531756 4.890621 3.295942 5.219586 6 7 8 9 10 6 N 0.000000 7 N 2.260428 0.000000 8 N 4.439924 6.408075 0.000000 9 N 9.173951 11.272444 7.631065 0.000000 10 C 1.319289 1.359492 5.724311 9.960141 0.000000 11 C 2.202727 1.318412 5.640089 11.331735 2.086392 12 C 2.429630 3.600652 3.340439 9.998735 3.468998 13 C 3.281707 4.355581 2.972552 10.025491 4.250955 14 C 4.605426 5.852869 2.480356 10.055209 5.701737 15 C 5.699429 6.843111 3.173818 10.365457 6.709571 16 C 4.724314 6.414756 1.300599 8.887266 5.983401 17 C 6.075179 8.068066 2.307672 7.754063 7.392966 18 C 5.265330 7.374476 1.381109 6.861772 6.569906 19 C 8.245602 10.399058 6.490708 1.157486 9.115291 20 C 5.643190 7.872806 2.466485 5.387529 6.869332 21 C 6.558937 8.809445 3.730481 4.831442 7.749654 22 C 7.277174 9.531424 4.876271 3.508470 8.362432 23 C 7.187513 9.401970 5.084228 2.596257 8.175373 24 C 6.359329 8.527015 4.251730 3.510130 7.340988 25 C 5.530923 7.719490 2.870454 4.834034 6.642983 26 C 3.987305 4.263539 4.439838 11.388559 4.581868 27 C 4.330790 4.296337 5.228225 11.613090 4.649846 28 C 5.401133 4.836460 6.577160 12.944682 5.474846 29 C 6.096480 5.318157 7.231008 14.000885 6.165384 30 C 5.857578 5.287232 6.686867 13.823097 6.113098 31 C 4.870501 4.779671 5.349033 12.578432 5.370602 32 H 2.098661 2.150855 6.350003 9.677181 1.080424 33 H 3.230898 2.148688 6.122070 12.268693 3.147795 34 H 3.140138 4.889994 2.017046 8.193526 4.249235 35 H 5.104670 6.112570 3.320949 10.945916 6.143256 36 H 6.954505 8.972638 3.349716 7.703709 8.262052 37 H 6.930771 9.135692 4.065694 5.638019 8.149438 38 H 8.111861 10.350313 5.835981 3.484871 9.169649 39 H 6.611428 8.666389 4.895469 3.488058 7.467831 40 H 5.108793 7.186650 2.521008 5.650827 6.190284 41 H 4.118469 4.350501 4.999504 10.842251 4.438219 42 H 7.034147 6.026235 8.306696 15.012928 6.975657 43 H 6.654975 5.977036 7.431292 14.710320 6.891892 44 H 3.260077 3.977513 4.035535 10.902927 4.127780 45 H 2.507632 4.192737 2.720077 9.130952 3.744782 46 H 5.564947 6.843114 2.981169 9.633796 6.557409 47 H 6.611701 7.847138 3.472935 10.542267 7.685855 48 H 6.029592 6.828334 4.178302 11.326178 6.890248 11 12 13 14 15 11 C 0.000000 12 C 2.527371 0.000000 13 C 3.332390 1.550118 0.000000 14 C 4.757074 2.549018 1.559987 0.000000 15 C 5.822714 3.914420 2.550007 1.534624 0.000000 16 C 5.433099 2.958594 2.520553 1.506531 2.482760 17 C 7.223875 4.772396 4.817665 3.913795 4.674005 18 C 6.668277 4.355005 4.274204 3.671478 4.348788 19 C 10.372629 8.926088 8.945474 8.928812 9.269599 20 C 7.382080 5.328259 5.292502 4.939218 5.483996 21 C 8.372084 6.360453 6.528344 6.144547 6.772320 22 C 9.251742 7.438801 7.598703 7.344803 7.888520 23 C 9.246215 7.629016 7.635625 7.542049 7.931442 24 C 8.359336 6.795168 6.614367 6.604867 6.872938 25 C 7.380912 5.599151 5.357014 5.241624 5.561053 26 C 3.204265 2.504458 1.523966 2.531261 3.009099 27 C 3.566453 3.562095 2.535688 3.625972 3.682098 28 C 4.200949 4.692092 3.806342 4.772168 4.693488 29 C 4.521922 5.047967 4.346737 5.122879 5.146396 30 C 4.236025 4.364571 3.842772 4.415172 4.687181 31 C 3.582969 3.089674 2.554039 3.111650 3.647513 32 H 3.129281 4.454166 5.177108 6.605641 7.553005 33 H 1.081612 2.861241 3.526067 4.816846 5.836412 34 H 4.278386 2.619830 1.931470 2.539363 3.112741 35 H 4.893579 2.766543 2.165503 1.093446 2.161024 36 H 8.152556 5.732553 5.876698 4.949713 5.673069 37 H 8.612777 6.506954 6.808790 6.302646 7.046379 38 H 10.092384 8.299040 8.558944 8.276471 8.869723 39 H 8.608552 7.259358 6.964585 7.086956 7.218367 40 H 6.823776 5.116748 4.643702 4.616884 4.784315 41 H 3.857662 3.809765 2.736314 3.877688 3.826917 42 H 5.345089 6.092513 5.429563 6.175327 6.116767 43 H 4.900949 5.041673 4.687568 5.084707 5.403603 44 H 2.747148 1.091659 2.187001 2.818227 4.239875 45 H 3.314161 1.091676 2.179544 2.760934 4.184927 46 H 5.979788 4.192626 2.764487 2.162942 1.091759 47 H 6.786978 4.713453 3.502688 2.171559 1.092301 48 H 5.787414 4.240418 2.810483 2.172776 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.430994 0.000000 18 C 2.224448 1.366786 0.000000 19 C 7.739028 6.610333 5.704309 0.000000 20 C 3.595483 2.535411 1.474368 4.230050 0.000000 21 C 4.715535 3.026460 2.502079 3.722123 1.400360 22 C 5.972709 4.403766 3.774401 2.455404 2.420844 23 C 6.316579 5.196904 4.265551 1.438774 2.791278 24 C 5.539414 4.937342 3.764522 2.456587 2.420295 25 C 4.155141 3.756828 2.486641 3.724343 1.399679 26 C 3.862030 6.240313 5.764994 10.334936 6.785851 27 C 4.890718 7.261054 6.597870 10.622827 7.434253 28 C 6.141085 8.545139 7.947719 11.972486 8.816013 29 C 6.575983 8.975801 8.566983 12.989254 9.584023 30 C 5.853580 8.176728 7.948228 12.762499 9.096214 31 C 4.504652 6.811391 6.585524 11.498848 7.753625 32 H 6.773302 8.008825 7.094337 8.925936 7.184145 33 H 5.695539 7.614561 7.198042 11.278913 8.063294 34 H 2.524877 4.282936 3.264763 7.141221 3.856956 35 H 2.120257 4.255661 4.326895 9.805858 5.702349 36 H 3.489894 1.079666 2.208224 6.599812 2.934227 37 H 4.816523 2.738142 2.723757 4.589754 2.159476 38 H 6.862484 5.071985 4.650650 2.670891 3.405964 39 H 6.185582 5.877612 4.636344 2.673055 3.405249 40 H 3.773868 4.023003 2.683375 4.600549 2.149018 41 H 4.930257 7.192594 6.353508 9.895658 7.005339 42 H 7.641622 10.042579 9.645499 14.015837 10.658084 43 H 6.485262 8.713045 8.628158 13.631746 9.849781 44 H 3.354668 5.089754 4.949026 9.813988 6.064256 45 H 2.567033 3.929718 3.501196 8.046332 4.421060 46 H 2.756599 4.791440 4.183109 8.574731 5.082785 47 H 2.694779 4.486361 4.397696 9.438244 5.587133 48 H 3.436898 5.707492 5.403582 10.246249 6.529988 21 22 23 24 25 21 C 0.000000 22 C 1.385892 0.000000 23 C 2.407410 1.399422 0.000000 24 C 2.789052 2.426328 1.398526 0.000000 25 C 2.415418 2.790522 2.408420 1.387068 0.000000 26 C 8.044053 9.094450 9.061560 7.969691 6.753221 27 C 8.753234 9.674321 9.445950 8.240951 7.145849 28 C 10.134943 11.060641 10.815888 9.593381 8.518023 29 C 10.861019 11.885536 11.770203 10.606799 9.451777 30 C 10.304613 11.425694 11.471198 10.404045 9.164496 31 C 8.940159 10.081801 10.181690 9.162563 7.894327 32 H 7.980807 8.426360 8.129283 7.341048 6.834035 33 H 9.077566 10.044292 10.100460 9.200109 8.139921 34 H 5.177784 6.059812 5.889345 4.771951 3.595707 35 H 6.794656 8.067020 8.395691 7.547398 6.171201 36 H 2.926389 4.245504 5.259400 5.274302 4.278344 37 H 1.084901 2.136605 3.387556 3.873699 3.401756 38 H 2.150497 1.084070 2.154475 3.406228 3.874534 39 H 3.873146 3.406394 2.153633 1.084127 2.151047 40 H 3.395429 3.874322 3.393547 2.146679 1.083838 41 H 8.346165 9.152850 8.790549 7.530213 6.535950 42 H 11.940713 12.955879 12.814972 11.632544 10.497401 43 H 11.007127 12.180116 12.311950 11.294660 10.023385 44 H 7.009728 8.168081 8.487285 7.728779 6.496059 45 H 5.356153 6.447050 6.733732 6.019416 4.836999 46 H 6.438726 7.426489 7.299523 6.144490 4.911600 47 H 6.785393 7.940621 8.085918 7.120912 5.807605 48 H 7.832809 8.936113 8.930680 7.821253 6.537530 26 27 28 29 30 26 C 0.000000 27 C 1.394094 0.000000 28 C 2.403779 1.386616 0.000000 29 C 2.823223 2.431863 1.385689 0.000000 30 C 2.443725 2.791813 2.383268 1.391298 0.000000 31 C 1.394732 2.381847 2.720031 2.392861 1.384535 32 H 5.553406 5.482209 6.277560 7.058460 7.113769 33 H 3.025868 3.483550 3.851088 3.853894 3.434932 34 H 3.200861 3.614829 5.001118 5.883011 5.640048 35 H 2.740200 4.021185 4.969360 5.019339 4.062833 36 H 7.291831 8.335154 9.612534 10.009628 9.164219 37 H 8.327699 9.175119 10.537954 11.147255 10.467282 38 H 10.067621 10.692346 12.078480 12.871481 12.364915 39 H 8.209560 8.299368 9.604958 10.713411 10.650478 40 H 5.944479 6.221534 7.574954 8.561529 8.367602 41 H 2.149793 1.082315 2.147842 3.406114 3.873970 42 H 3.906136 3.404505 2.143779 1.083252 2.166752 43 H 3.409308 3.874826 3.382160 2.167300 1.083664 44 H 2.733317 3.971923 4.896377 4.946937 4.016757 45 H 3.456285 4.470403 5.686350 6.108498 5.411463 46 H 3.347549 3.699409 4.809062 5.524535 5.295615 47 H 4.010895 4.738045 5.667255 6.000572 5.444318 48 H 2.670101 3.184230 3.949012 4.292052 3.920974 31 32 33 34 35 31 C 0.000000 32 H 6.409409 0.000000 33 H 2.987104 4.162177 0.000000 34 H 4.436477 4.875308 4.863024 0.000000 35 H 2.792487 7.122582 4.744891 3.539015 0.000000 36 H 7.803495 8.832467 8.546782 5.322361 5.198941 37 H 9.085271 8.451438 9.249355 5.706411 6.798461 38 H 11.007964 9.194842 10.887239 7.083235 8.936009 39 H 9.480544 7.371628 9.478609 5.048449 8.092655 40 H 7.152920 6.442033 7.547325 2.804341 5.630400 41 H 3.371506 5.123748 4.055213 3.179951 4.516078 42 H 3.388405 7.821107 4.615166 6.935332 6.026986 43 H 2.133753 7.912224 3.968378 6.558051 4.529834 44 H 2.785920 5.162663 2.712168 3.616267 2.590983 45 H 4.094202 4.590858 3.806427 2.508370 3.089177 46 H 4.290238 7.290251 6.154472 2.664943 3.062355 47 H 4.447196 8.527461 6.765752 3.939035 2.519127 48 H 3.117595 7.773466 5.643290 3.758406 2.484202 36 37 38 39 40 36 H 0.000000 37 H 2.310967 0.000000 38 H 4.712490 2.466914 0.000000 39 H 6.288294 4.957746 4.297731 0.000000 40 H 4.746221 4.295270 4.958352 2.481930 0.000000 41 H 8.269513 8.881057 10.194019 7.483609 5.563728 42 H 11.071715 12.230349 13.945948 11.700680 9.588076 43 H 9.648381 11.083474 13.085643 11.595868 9.271521 44 H 5.980387 7.008686 8.971130 8.256283 6.066459 45 H 4.839536 5.464685 7.269271 6.591469 4.526542 46 H 5.802457 6.871468 8.453976 6.374801 4.026891 47 H 5.376964 6.971143 8.874341 7.540319 5.142437 48 H 6.704247 8.108562 9.927626 8.090485 5.695784 41 42 43 44 45 41 H 0.000000 42 H 4.286319 0.000000 43 H 4.957082 2.531536 0.000000 44 H 4.464786 5.943608 4.489891 0.000000 45 H 4.550547 7.163396 6.058704 1.779612 0.000000 46 H 3.529749 6.488928 6.131897 4.754812 4.371287 47 H 4.904261 6.922908 6.028507 4.926785 4.844973 48 H 3.524858 5.196009 4.631783 4.444922 4.748633 46 47 48 46 H 0.000000 47 H 1.777238 0.000000 48 H 1.775118 1.773590 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2366468 0.0723706 0.0649386 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1225559536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.007457 0.002311 -0.002563 Rot= 1.000000 -0.000075 -0.000066 0.000175 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 3.22D-15 for 35. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3118 1651. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1359 732. Error on total polarization charges = 0.00611 SCF Done: E(RM062X) = -1794.87278298 A.U. after 8 cycles NFock= 8 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 0.000045414 0.000082254 0.000097224 2 9 0.000018419 0.000011697 -0.000017084 3 9 -0.000004228 0.000007721 0.000013268 4 8 -0.000011642 -0.000021427 0.000099067 5 7 -0.000011059 0.000009742 0.000001027 6 7 0.000027518 0.000059158 -0.000098376 7 7 -0.000017835 -0.000043344 0.000022531 8 7 0.000135716 0.000015904 -0.000080201 9 7 0.000041531 0.000043227 0.000097925 10 6 0.000148527 0.000011797 0.000143305 11 6 -0.000028187 0.000049731 -0.000083612 12 6 -0.000078171 0.000101436 0.000033192 13 6 0.000053004 -0.000076315 0.000036989 14 6 -0.000094216 -0.000055413 -0.000006047 15 6 0.000021354 0.000007190 -0.000040394 16 6 -0.000022935 -0.000042088 -0.000015184 17 6 -0.000063643 -0.000071693 0.000011594 18 6 -0.000039335 0.000086012 -0.000027225 19 6 -0.000079191 -0.000078165 -0.000213371 20 6 -0.000057506 0.000028510 -0.000011069 21 6 -0.000041267 0.000006196 0.000132179 22 6 -0.000104020 0.000050821 0.000052415 23 6 0.000043666 0.000035344 0.000074268 24 6 0.000059231 -0.000003843 -0.000091190 25 6 0.000128749 -0.000059151 -0.000039119 26 6 0.000007048 0.000012292 -0.000010132 27 6 -0.000017406 0.000011356 -0.000003036 28 6 0.000072247 -0.000029116 -0.000057108 29 6 -0.000066698 0.000041819 0.000054643 30 6 -0.000000479 0.000020325 -0.000028885 31 6 -0.000021633 -0.000063835 -0.000034545 32 1 0.000007901 -0.000000415 0.000012432 33 1 -0.000021222 -0.000011145 0.000022557 34 1 -0.000037549 0.000020738 -0.000067675 35 1 0.000023573 -0.000067400 0.000006150 36 1 -0.000018456 -0.000021270 0.000013799 37 1 0.000008785 -0.000021331 0.000013029 38 1 -0.000031778 0.000010379 0.000007231 39 1 0.000015567 -0.000000977 -0.000030990 40 1 0.000016711 -0.000011349 0.000005660 41 1 -0.000004864 -0.000009064 0.000001201 42 1 0.000003423 0.000004341 -0.000013850 43 1 0.000002287 0.000001370 -0.000002599 44 1 -0.000007956 -0.000053724 0.000066367 45 1 -0.000029899 -0.000015469 -0.000029314 46 1 0.000000040 -0.000007093 0.000011512 47 1 0.000030541 0.000031521 -0.000003840 48 1 -0.000000080 0.000002746 -0.000024718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213371 RMS 0.000052485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145382 RMS 0.000040266 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= -2.80D-06 DEPred=-3.67D-06 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 6.1257D-01 5.5760D-02 Trust test= 7.64D-01 RLast= 1.86D-02 DXMaxT set to 3.64D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00268 0.00282 0.00385 0.00727 0.00951 Eigenvalues --- 0.01095 0.01106 0.01242 0.01489 0.01563 Eigenvalues --- 0.01639 0.01694 0.01770 0.01793 0.01909 Eigenvalues --- 0.02095 0.02104 0.02151 0.02157 0.02186 Eigenvalues --- 0.02186 0.02201 0.02206 0.02209 0.02214 Eigenvalues --- 0.02216 0.02233 0.02242 0.02249 0.02256 Eigenvalues --- 0.02266 0.02270 0.02366 0.02452 0.02461 Eigenvalues --- 0.02531 0.02841 0.03228 0.04434 0.04707 Eigenvalues --- 0.04999 0.05463 0.05473 0.05616 0.05681 Eigenvalues --- 0.05868 0.06993 0.07942 0.09377 0.12666 Eigenvalues --- 0.15583 0.15961 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16016 0.16076 0.16297 0.17717 Eigenvalues --- 0.18635 0.19164 0.20822 0.21916 0.22045 Eigenvalues --- 0.22356 0.22839 0.23382 0.23541 0.23720 Eigenvalues --- 0.24012 0.24531 0.24589 0.24901 0.24992 Eigenvalues --- 0.24997 0.24999 0.25149 0.25210 0.25642 Eigenvalues --- 0.26975 0.28309 0.29010 0.29282 0.30222 Eigenvalues --- 0.30769 0.32232 0.33258 0.34504 0.34534 Eigenvalues --- 0.34581 0.34661 0.34840 0.35005 0.35253 Eigenvalues --- 0.35379 0.35492 0.35497 0.35531 0.35549 Eigenvalues --- 0.35607 0.35711 0.35788 0.36042 0.36160 Eigenvalues --- 0.37862 0.39218 0.40098 0.41907 0.42537 Eigenvalues --- 0.43129 0.43261 0.44193 0.45768 0.46650 Eigenvalues --- 0.46718 0.46870 0.46974 0.47081 0.47537 Eigenvalues --- 0.47799 0.48100 0.49319 0.49993 0.52500 Eigenvalues --- 0.52684 0.53750 0.54290 0.56293 0.59872 Eigenvalues --- 0.64357 0.65066 1.29700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.80290619D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20818 0.01658 -0.04612 -0.07353 -0.04475 RFO-DIIS coefs: -0.05775 -0.00261 Iteration 1 RMS(Cart)= 0.00299117 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000435 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28100 0.00004 -0.00023 0.00017 -0.00006 3.28094 R2 3.24627 -0.00004 0.00013 -0.00013 -0.00001 3.24626 R3 2.56015 -0.00002 0.00015 -0.00008 0.00007 2.56022 R4 2.53497 -0.00001 -0.00022 0.00006 -0.00016 2.53481 R5 2.65187 -0.00003 -0.00020 -0.00001 -0.00021 2.65166 R6 1.83879 -0.00007 0.00004 -0.00010 -0.00006 1.83873 R7 2.54707 0.00007 -0.00021 0.00025 0.00003 2.54710 R8 2.54493 0.00003 0.00018 -0.00009 0.00009 2.54502 R9 2.73503 0.00014 -0.00040 0.00043 0.00002 2.73505 R10 2.49309 -0.00001 0.00002 0.00000 0.00002 2.49311 R11 2.56907 0.00004 -0.00010 0.00008 -0.00002 2.56905 R12 2.49144 0.00009 -0.00032 0.00033 0.00001 2.49144 R13 2.45778 0.00000 -0.00001 0.00002 0.00001 2.45778 R14 2.60992 0.00005 -0.00013 0.00015 0.00002 2.60993 R15 2.18733 0.00007 -0.00007 0.00006 -0.00001 2.18733 R16 2.04171 0.00001 -0.00005 0.00008 0.00003 2.04173 R17 2.04395 -0.00001 0.00003 -0.00002 0.00001 2.04396 R18 2.92930 0.00012 -0.00029 0.00048 0.00018 2.92948 R19 2.06294 -0.00004 0.00015 -0.00014 0.00001 2.06295 R20 2.06297 -0.00002 0.00012 -0.00010 0.00002 2.06299 R21 2.94795 0.00001 -0.00012 0.00020 0.00008 2.94803 R22 2.87988 0.00010 -0.00012 0.00028 0.00016 2.88004 R23 2.90002 0.00000 0.00002 -0.00000 0.00001 2.90003 R24 2.84693 -0.00001 -0.00016 0.00016 -0.00000 2.84693 R25 2.06631 -0.00006 0.00011 -0.00016 -0.00005 2.06626 R26 2.06313 0.00000 0.00001 0.00001 0.00001 2.06314 R27 2.06415 -0.00004 0.00008 -0.00012 -0.00004 2.06411 R28 2.06416 0.00002 -0.00004 0.00007 0.00003 2.06419 R29 2.58285 0.00003 0.00000 0.00002 0.00002 2.58287 R30 2.04027 0.00003 -0.00006 0.00008 0.00002 2.04030 R31 2.78615 -0.00001 -0.00001 -0.00002 -0.00003 2.78612 R32 2.71889 -0.00008 0.00015 -0.00022 -0.00007 2.71882 R33 2.64630 0.00011 -0.00020 0.00027 0.00007 2.64637 R34 2.64501 0.00015 -0.00027 0.00035 0.00009 2.64510 R35 2.61896 -0.00006 0.00003 -0.00012 -0.00009 2.61887 R36 2.05017 -0.00001 0.00004 -0.00003 0.00001 2.05018 R37 2.64452 0.00014 -0.00020 0.00032 0.00012 2.64465 R38 2.04860 0.00001 -0.00001 0.00004 0.00003 2.04863 R39 2.64283 0.00008 -0.00015 0.00020 0.00005 2.64288 R40 2.62118 -0.00007 0.00007 -0.00015 -0.00008 2.62110 R41 2.04870 0.00002 -0.00003 0.00007 0.00004 2.04874 R42 2.04816 -0.00000 0.00001 -0.00001 0.00000 2.04816 R43 2.63446 0.00002 -0.00009 0.00007 -0.00002 2.63444 R44 2.63566 0.00002 0.00001 0.00002 0.00003 2.63570 R45 2.62032 0.00004 0.00001 0.00008 0.00008 2.62041 R46 2.04528 0.00000 -0.00001 0.00000 -0.00000 2.04528 R47 2.61857 0.00005 -0.00007 0.00010 0.00003 2.61860 R48 2.62917 -0.00004 0.00007 -0.00008 -0.00001 2.62916 R49 2.04705 0.00001 -0.00003 0.00004 0.00001 2.04706 R50 2.61639 0.00001 -0.00007 0.00003 -0.00004 2.61636 R51 2.04783 -0.00000 0.00001 -0.00000 0.00001 2.04784 A1 1.56144 0.00003 -0.00011 0.00021 0.00010 1.56155 A2 1.87365 -0.00007 0.00052 -0.00057 -0.00005 1.87359 A3 1.91401 -0.00006 0.00018 -0.00041 -0.00023 1.91378 A4 2.10654 -0.00001 0.00014 0.00013 0.00027 2.10681 A5 2.26008 0.00007 -0.00025 0.00028 0.00003 2.26011 A6 1.78872 0.00013 -0.00046 0.00087 0.00041 1.78913 A7 1.78631 0.00009 -0.00033 0.00066 0.00033 1.78664 A8 1.95578 -0.00007 0.00015 -0.00019 -0.00004 1.95574 A9 2.00861 -0.00012 0.00052 -0.00096 -0.00044 2.00817 A10 2.12346 0.00005 -0.00028 0.00047 0.00020 2.12366 A11 2.15110 0.00007 -0.00024 0.00049 0.00025 2.15134 A12 1.92708 -0.00003 0.00009 -0.00016 -0.00007 1.92702 A13 2.14286 -0.00001 0.00015 -0.00018 -0.00003 2.14283 A14 2.21322 0.00004 -0.00023 0.00033 0.00010 2.21333 A15 1.94481 0.00004 0.00007 0.00019 0.00025 1.94507 A16 1.90595 0.00002 -0.00020 0.00048 0.00028 1.90623 A17 1.85673 -0.00000 -0.00007 0.00002 -0.00005 1.85668 A18 1.92958 0.00000 -0.00014 0.00017 0.00003 1.92961 A19 1.91931 -0.00005 0.00001 -0.00036 -0.00036 1.91895 A20 1.90576 -0.00002 0.00035 -0.00051 -0.00016 1.90560 A21 1.91573 -0.00002 -0.00013 0.00001 -0.00012 1.91561 A22 1.93119 -0.00003 0.00033 -0.00030 0.00002 1.93122 A23 1.86475 0.00002 -0.00010 0.00014 0.00004 1.86479 A24 1.92139 -0.00000 0.00004 -0.00006 -0.00002 1.92137 A25 1.90437 0.00004 0.00003 0.00023 0.00026 1.90464 A26 1.92547 -0.00001 -0.00017 -0.00001 -0.00018 1.92529 A27 1.93688 -0.00001 0.00006 -0.00017 -0.00011 1.93677 A28 1.92947 -0.00013 0.00014 -0.00028 -0.00014 1.92933 A29 1.88681 0.00006 -0.00023 0.00017 -0.00006 1.88674 A30 1.91019 0.00011 -0.00038 0.00055 0.00017 1.91037 A31 1.91084 -0.00004 0.00023 -0.00020 0.00003 1.91086 A32 1.88883 0.00001 0.00018 -0.00007 0.00012 1.88895 A33 1.91518 -0.00000 -0.00016 0.00001 -0.00014 1.91503 A34 1.92648 -0.00002 0.00022 -0.00018 0.00004 1.92652 A35 1.92816 0.00001 0.00001 0.00008 0.00010 1.92826 A36 1.90108 0.00001 -0.00003 0.00000 -0.00002 1.90106 A37 1.89774 0.00000 -0.00017 0.00014 -0.00003 1.89771 A38 1.89465 0.00000 0.00011 -0.00005 0.00006 1.89472 A39 1.98732 0.00002 0.00005 -0.00008 -0.00004 1.98728 A40 2.13153 0.00008 0.00032 0.00010 0.00042 2.13196 A41 2.16409 -0.00010 -0.00037 0.00001 -0.00036 2.16373 A42 1.92636 -0.00005 0.00014 -0.00028 -0.00014 1.92622 A43 2.11151 0.00002 -0.00008 0.00014 0.00006 2.11157 A44 2.24501 0.00003 -0.00007 0.00016 0.00009 2.24510 A45 1.99380 0.00008 -0.00023 0.00033 0.00011 1.99390 A46 2.08480 -0.00004 0.00008 -0.00016 -0.00008 2.08472 A47 2.20449 -0.00003 0.00015 -0.00018 -0.00003 2.20446 A48 2.11153 -0.00001 0.00008 -0.00008 0.00000 2.11154 A49 2.09073 -0.00004 0.00008 -0.00014 -0.00006 2.09067 A50 2.08092 0.00005 -0.00016 0.00022 0.00006 2.08098 A51 2.10575 -0.00004 0.00011 -0.00016 -0.00005 2.10570 A52 2.09670 0.00004 -0.00017 0.00023 0.00006 2.09676 A53 2.08056 -0.00000 0.00006 -0.00007 -0.00001 2.08055 A54 2.08759 -0.00003 0.00016 -0.00015 0.00001 2.08760 A55 2.10454 -0.00002 0.00015 -0.00017 -0.00002 2.10452 A56 2.09101 0.00005 -0.00031 0.00032 0.00001 2.09102 A57 2.09070 -0.00000 0.00015 -0.00010 0.00005 2.09075 A58 2.09345 -0.00007 0.00021 -0.00027 -0.00006 2.09339 A59 2.09903 0.00008 -0.00036 0.00037 0.00002 2.09904 A60 2.08869 -0.00005 0.00026 -0.00026 -0.00001 2.08868 A61 2.09088 0.00005 -0.00031 0.00033 0.00001 2.09089 A62 2.10362 -0.00000 0.00006 -0.00006 -0.00001 2.10361 A63 2.10433 -0.00001 -0.00000 -0.00003 -0.00003 2.10430 A64 2.08205 0.00002 -0.00015 0.00018 0.00003 2.08208 A65 2.09678 -0.00002 0.00015 -0.00016 -0.00000 2.09678 A66 2.10508 0.00002 -0.00019 0.00017 -0.00001 2.10506 A67 2.13004 0.00002 0.00007 -0.00001 0.00005 2.13009 A68 2.04751 -0.00004 0.00011 -0.00014 -0.00003 2.04748 A69 2.08810 0.00002 -0.00003 0.00008 0.00005 2.08815 A70 2.09358 -0.00001 -0.00008 -0.00004 -0.00012 2.09346 A71 2.10147 -0.00001 0.00011 -0.00004 0.00007 2.10154 A72 2.06999 0.00001 0.00006 0.00000 0.00007 2.07005 A73 2.07320 0.00002 -0.00005 0.00007 0.00002 2.07322 A74 2.13999 -0.00003 -0.00001 -0.00007 -0.00009 2.13991 A75 2.06358 0.00002 0.00001 0.00005 0.00005 2.06364 A76 2.09484 -0.00001 -0.00007 -0.00001 -0.00009 2.09476 A77 2.12475 -0.00001 0.00007 -0.00004 0.00003 2.12479 A78 2.07853 -0.00001 0.00003 -0.00005 -0.00002 2.07852 A79 2.12510 -0.00000 0.00008 -0.00002 0.00006 2.12515 A80 2.07955 0.00001 -0.00011 0.00007 -0.00004 2.07951 A81 2.07975 0.00000 0.00010 -0.00007 0.00003 2.07978 A82 2.05472 -0.00003 0.00001 -0.00007 -0.00006 2.05466 A83 2.14865 0.00003 -0.00010 0.00013 0.00003 2.14868 A84 3.14176 -0.00013 0.00032 -0.00437 -0.00404 3.13771 A85 3.14517 -0.00012 0.00027 -0.00360 -0.00334 3.14183 D1 0.00027 -0.00005 -0.00001 -0.00094 -0.00095 -0.00068 D2 3.11912 -0.00001 -0.00017 0.00041 0.00024 3.11936 D3 0.00639 0.00005 -0.00004 0.00101 0.00096 0.00735 D4 -3.11079 0.00002 0.00009 0.00045 0.00053 -3.11026 D5 1.17480 -0.00001 0.00243 -0.00009 0.00234 1.17714 D6 -0.94919 0.00002 0.00225 0.00018 0.00243 -0.94677 D7 -3.04572 0.00004 0.00233 0.00027 0.00261 -3.04311 D8 0.00756 0.00001 -0.00007 0.00011 0.00004 0.00760 D9 3.07941 0.00002 0.00086 0.00013 0.00099 3.08040 D10 -0.00962 -0.00001 0.00007 -0.00001 0.00007 -0.00955 D11 3.13756 0.00000 -0.00062 0.00042 -0.00020 3.13736 D12 -3.07348 -0.00001 -0.00098 -0.00002 -0.00101 -3.07448 D13 0.07371 -0.00000 -0.00168 0.00040 -0.00128 0.07243 D14 -1.58422 0.00003 -0.00048 0.00025 -0.00023 -1.58445 D15 2.56230 -0.00002 -0.00021 -0.00041 -0.00063 2.56168 D16 0.50761 -0.00001 -0.00048 -0.00007 -0.00055 0.50705 D17 1.47222 0.00003 0.00067 0.00025 0.00093 1.47315 D18 -0.66444 -0.00002 0.00094 -0.00041 0.00053 -0.66391 D19 -2.71913 -0.00001 0.00068 -0.00007 0.00060 -2.71853 D20 -0.00335 -0.00002 0.00004 -0.00017 -0.00013 -0.00348 D21 3.13132 -0.00000 0.00006 -0.00004 0.00003 3.13135 D22 -0.00216 0.00001 0.00000 0.00017 0.00017 -0.00199 D23 -3.13671 -0.00000 -0.00002 0.00003 0.00001 -3.13670 D24 0.00694 -0.00000 -0.00005 -0.00009 -0.00013 0.00681 D25 -3.14052 -0.00001 0.00068 -0.00054 0.00015 -3.14037 D26 -0.00685 0.00003 0.00006 0.00059 0.00065 -0.00620 D27 -3.12521 -0.00001 0.00021 -0.00078 -0.00057 -3.12578 D28 0.01210 0.00001 -0.00010 0.00022 0.00012 0.01222 D29 3.13993 -0.00001 -0.00005 -0.00025 -0.00030 3.13963 D30 0.92562 0.00001 -0.00140 0.00049 -0.00091 0.92470 D31 3.05547 -0.00004 -0.00105 0.00008 -0.00098 3.05449 D32 -1.11232 -0.00004 -0.00122 0.00017 -0.00105 -1.11337 D33 3.04862 0.00006 -0.00170 0.00134 -0.00037 3.04826 D34 -1.10472 0.00001 -0.00135 0.00093 -0.00043 -1.10514 D35 1.01068 0.00002 -0.00152 0.00103 -0.00050 1.01018 D36 -1.12880 0.00001 -0.00136 0.00058 -0.00078 -1.12958 D37 1.00105 -0.00004 -0.00101 0.00017 -0.00084 1.00020 D38 3.11645 -0.00003 -0.00118 0.00027 -0.00092 3.11553 D39 -1.00002 -0.00004 0.00033 -0.00022 0.00011 -0.99991 D40 1.12290 0.00001 -0.00001 0.00017 0.00016 1.12306 D41 -3.09574 -0.00002 0.00016 0.00002 0.00018 -3.09556 D42 -3.12068 0.00000 0.00025 0.00000 0.00026 -3.12042 D43 -0.99776 0.00005 -0.00009 0.00039 0.00030 -0.99745 D44 1.06679 0.00002 0.00008 0.00025 0.00033 1.06711 D45 1.05978 -0.00004 0.00030 -0.00024 0.00006 1.05984 D46 -3.10049 0.00001 -0.00004 0.00015 0.00011 -3.10038 D47 -1.03595 -0.00002 0.00012 0.00001 0.00013 -1.03582 D48 -0.03036 -0.00001 0.00044 0.00016 0.00060 -0.02976 D49 -3.13507 -0.00002 0.00083 -0.00046 0.00036 -3.13470 D50 2.03972 0.00000 0.00024 0.00038 0.00063 2.04034 D51 -1.06498 -0.00001 0.00063 -0.00025 0.00039 -1.06460 D52 -2.13056 0.00002 0.00020 0.00045 0.00065 -2.12990 D53 1.04793 0.00001 0.00059 -0.00018 0.00041 1.04834 D54 1.00891 -0.00003 -0.00145 0.00123 -0.00022 1.00869 D55 3.10422 -0.00004 -0.00145 0.00113 -0.00032 3.10390 D56 -1.08332 -0.00004 -0.00116 0.00100 -0.00016 -1.08348 D57 -1.12526 0.00006 -0.00141 0.00132 -0.00009 -1.12535 D58 0.97006 0.00005 -0.00141 0.00122 -0.00019 0.96987 D59 3.06570 0.00005 -0.00112 0.00109 -0.00002 3.06567 D60 3.09027 0.00000 -0.00155 0.00120 -0.00035 3.08992 D61 -1.09760 -0.00000 -0.00155 0.00110 -0.00045 -1.09804 D62 0.99804 -0.00001 -0.00125 0.00097 -0.00028 0.99776 D63 2.36723 -0.00003 -0.00259 -0.00196 -0.00455 2.36268 D64 -0.79945 0.00001 -0.00276 -0.00047 -0.00323 -0.80268 D65 -1.77737 -0.00005 -0.00267 -0.00199 -0.00466 -1.78203 D66 1.33914 -0.00001 -0.00284 -0.00050 -0.00334 1.33580 D67 0.30392 -0.00003 -0.00250 -0.00196 -0.00446 0.29946 D68 -2.86276 0.00002 -0.00267 -0.00047 -0.00314 -2.86590 D69 -0.01167 -0.00004 0.00009 -0.00091 -0.00083 -0.01250 D70 -3.13840 -0.00003 0.00004 -0.00041 -0.00037 -3.13877 D71 3.10313 -0.00001 -0.00005 -0.00030 -0.00036 3.10277 D72 -0.02360 0.00001 -0.00010 0.00020 0.00010 -0.02350 D73 2.85179 0.00001 0.00048 0.00042 0.00089 2.85268 D74 -0.29200 0.00001 0.00047 0.00034 0.00081 -0.29118 D75 -0.30538 -0.00000 0.00053 -0.00011 0.00042 -0.30496 D76 2.83403 -0.00000 0.00052 -0.00018 0.00034 2.83436 D77 3.12673 -0.00000 0.00000 -0.00009 -0.00009 3.12664 D78 -0.03548 0.00000 -0.00024 0.00021 -0.00003 -0.03551 D79 -0.01269 0.00000 0.00001 -0.00001 -0.00000 -0.01269 D80 3.10829 0.00001 -0.00023 0.00029 0.00005 3.10835 D81 -3.13008 0.00000 0.00004 0.00003 0.00006 -3.13002 D82 0.00461 -0.00000 0.00011 -0.00008 0.00003 0.00465 D83 0.00936 -0.00000 0.00003 -0.00005 -0.00002 0.00934 D84 -3.13913 -0.00000 0.00011 -0.00016 -0.00005 -3.13918 D85 0.00697 -0.00000 -0.00005 0.00002 -0.00003 0.00694 D86 3.13856 0.00000 -0.00012 0.00021 0.00009 3.13865 D87 -3.11420 -0.00001 0.00019 -0.00028 -0.00008 -3.11428 D88 0.01739 -0.00000 0.00013 -0.00010 0.00003 0.01742 D89 3.14000 0.00001 0.00003 0.00022 0.00025 3.14025 D90 0.00217 0.00000 0.00006 0.00002 0.00008 0.00225 D91 0.00833 0.00000 0.00009 0.00004 0.00014 0.00847 D92 -3.12951 -0.00000 0.00012 -0.00015 -0.00003 -3.12954 D93 3.13992 -0.00001 0.00001 -0.00028 -0.00027 3.13964 D94 0.00099 -0.00000 -0.00011 -0.00006 -0.00017 0.00082 D95 -0.00544 -0.00000 -0.00002 -0.00008 -0.00010 -0.00554 D96 3.13882 0.00000 -0.00014 0.00014 -0.00000 3.13882 D97 -0.00039 0.00000 -0.00002 0.00009 0.00007 -0.00032 D98 -3.13503 0.00000 -0.00010 0.00020 0.00010 -3.13493 D99 3.13852 -0.00000 0.00010 -0.00013 -0.00003 3.13848 D100 0.00388 -0.00000 0.00002 -0.00002 0.00000 0.00388 D101 -3.10750 0.00000 -0.00003 0.00001 -0.00002 -3.10752 D102 0.02452 0.00000 -0.00026 0.00012 -0.00014 0.02438 D103 -0.00110 0.00001 -0.00040 0.00061 0.00021 -0.00089 D104 3.13092 0.00001 -0.00063 0.00072 0.00009 3.13101 D105 -0.02392 0.00001 -0.00013 0.00056 0.00043 -0.02348 D106 3.10532 -0.00001 0.00013 -0.00022 -0.00009 3.10523 D107 -3.12978 0.00000 0.00025 -0.00006 0.00020 -3.12958 D108 -0.00054 -0.00002 0.00051 -0.00083 -0.00032 -0.00086 D109 -3.14154 -0.00001 0.00018 -0.00027 -0.00009 3.14155 D110 0.00208 0.00000 0.00006 -0.00000 0.00006 0.00214 D111 0.00967 -0.00001 0.00041 -0.00038 0.00002 0.00969 D112 -3.12989 -0.00000 0.00029 -0.00011 0.00018 -3.12972 D113 -3.14091 -0.00000 0.00008 -0.00015 -0.00007 -3.14098 D114 -0.00097 0.00000 -0.00010 0.00015 0.00005 -0.00092 D115 -0.00135 -0.00001 0.00020 -0.00043 -0.00023 -0.00157 D116 3.13859 -0.00000 0.00002 -0.00013 -0.00010 3.13848 D117 -0.00031 0.00000 -0.00010 0.00022 0.00012 -0.00020 D118 3.14037 0.00000 -0.00009 0.00016 0.00007 3.14044 D119 -3.14022 -0.00000 0.00008 -0.00009 -0.00001 -3.14022 D120 0.00047 -0.00000 0.00009 -0.00015 -0.00006 0.00041 D121 3.13066 -0.00001 -0.00000 -0.00035 -0.00035 3.13031 D122 0.00126 0.00001 -0.00026 0.00042 0.00016 0.00142 D123 -0.01005 -0.00001 -0.00002 -0.00029 -0.00030 -0.01035 D124 -3.13945 0.00001 -0.00027 0.00048 0.00021 -3.13924 Item Value Threshold Converged? Maximum Force 0.000145 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.013003 0.000006 NO RMS Displacement 0.002991 0.000004 NO Predicted change in Energy=-1.363553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.967345 7.921165 6.647729 2 9 0 -2.032170 10.795856 2.895010 3 9 0 2.327460 9.568589 -0.074945 4 8 0 1.106218 8.408499 4.414220 5 7 0 1.144013 11.149533 5.064655 6 7 0 2.173030 10.870025 5.889125 7 7 0 2.744309 12.503661 4.435518 8 7 0 -0.479069 7.358669 6.489359 9 7 0 3.709121 4.254421 12.062649 10 6 0 3.105699 11.706620 5.475863 11 6 0 1.505012 12.118982 4.202315 12 6 0 -0.084132 10.386585 5.130426 13 6 0 -0.047332 9.169500 4.170990 14 6 0 -1.329329 8.300568 4.358424 15 6 0 -1.299712 7.072495 3.438612 16 6 0 -1.459017 7.851750 5.790686 17 6 0 -2.198710 7.237724 8.023633 18 6 0 -0.875835 7.010616 7.765652 19 6 0 2.938636 4.722484 11.336676 20 6 0 0.108543 6.431564 8.698070 21 6 0 -0.143604 6.384275 10.074768 22 6 0 0.778907 5.822445 10.943034 23 6 0 1.977439 5.305140 10.438577 24 6 0 2.245358 5.356508 9.066890 25 6 0 1.313754 5.917361 8.205842 26 6 0 0.047867 9.668904 2.734233 27 6 0 1.161947 9.370250 1.951226 28 6 0 1.246329 9.868865 0.660067 29 6 0 0.260049 10.665987 0.101475 30 6 0 -0.856002 10.970927 0.874221 31 6 0 -0.939841 10.470692 2.162484 32 1 0 4.078464 11.748221 5.944207 33 1 0 0.838944 12.504279 3.442185 34 1 0 1.011016 8.011489 5.297440 35 1 0 -2.197465 8.918652 4.113733 36 1 0 -2.756587 7.023597 8.922870 37 1 0 -1.059123 6.806355 10.475636 38 1 0 0.583799 5.788860 12.008889 39 1 0 3.177392 4.955828 8.684599 40 1 0 1.510938 5.955479 7.140773 41 1 0 1.958703 8.759627 2.355851 42 1 0 0.370463 11.035346 -0.910864 43 1 0 -1.660548 11.589984 0.494999 44 1 0 -0.925762 11.038950 4.889991 45 1 0 -0.179039 10.044333 6.162725 46 1 0 -0.406069 6.479864 3.643901 47 1 0 -2.182620 6.451291 3.604895 48 1 0 -1.283459 7.380191 2.390647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.818848 0.000000 3 F 8.714546 5.416013 0.000000 4 O 4.671185 4.225748 4.794772 0.000000 5 N 5.461845 3.862717 5.505945 2.817404 0.000000 6 N 5.974504 5.162744 6.106368 3.061462 1.347869 7 N 7.649584 5.301369 5.397471 4.410687 2.188703 8 N 2.555973 5.210155 7.473316 2.814513 4.362893 9 N 9.345671 12.641139 13.321808 9.084599 10.153535 10 C 7.251537 5.821339 5.999026 4.000327 2.080300 11 C 6.603309 3.996418 5.047364 3.737864 1.346767 12 C 4.085758 2.993232 5.794893 2.417169 1.447328 13 C 4.027288 2.865788 4.881278 1.403196 2.477594 14 C 2.840415 2.976916 5.885129 2.438575 3.838332 15 C 3.714791 3.833460 5.633111 2.919797 5.023749 16 C 1.736200 4.169077 7.189616 2.963960 4.263598 17 C 1.717848 6.244262 9.565883 5.032010 5.935621 18 C 2.540328 6.276010 8.847558 4.136992 5.339083 19 C 8.191361 11.526338 12.413032 8.053872 9.157831 20 C 3.985461 7.570020 9.577595 4.822344 6.044265 21 C 4.698951 8.635835 10.920746 6.140142 7.033269 22 C 6.073605 9.869531 11.739995 7.029952 7.941442 23 C 6.757589 10.155310 11.350492 6.832477 7.983143 24 C 6.293018 9.272316 10.065859 5.679756 7.126710 25 C 4.977023 7.949833 9.106619 4.541502 6.105039 26 C 5.240376 2.371164 3.619128 2.351826 2.970634 27 C 6.419349 3.622908 2.345874 2.644695 3.586031 28 C 7.576323 4.074658 1.341362 4.030628 4.588134 29 C 7.797664 3.615933 2.347252 4.940852 5.064422 30 C 6.862376 2.344698 3.605814 4.790400 4.646687 31 C 5.543310 1.354809 4.061420 3.675502 3.636740 32 H 8.048895 6.895247 6.636792 4.725342 3.121383 33 H 6.765225 3.385469 4.817070 4.218021 2.135606 34 H 4.202236 4.773399 5.746312 0.973015 3.149476 35 H 2.829987 2.244215 6.200193 3.356318 4.128748 36 H 2.454856 7.147714 10.643552 6.096486 6.864682 37 H 4.420066 8.621417 11.419880 6.632973 7.279816 38 H 6.774909 10.722690 12.780679 8.050741 8.790509 39 H 7.120383 9.734721 9.936275 5.869143 7.456581 40 H 4.915489 7.349106 8.110972 3.689878 5.605631 41 H 6.587046 4.512647 2.588276 2.255416 3.703106 42 H 8.830142 4.507181 2.584564 5.983158 6.026462 43 H 7.281760 2.555151 4.507226 5.756486 5.379714 44 H 4.120472 2.294162 6.115228 3.357764 2.080073 45 H 3.538039 3.831036 6.739243 2.717556 2.043940 46 H 4.202435 4.672561 5.553577 2.569052 5.121241 47 H 3.469173 4.404750 6.602999 3.911793 5.938929 48 H 4.609866 3.532947 4.889475 3.295878 5.220238 6 7 8 9 10 6 N 0.000000 7 N 2.260111 0.000000 8 N 4.441118 6.409320 0.000000 9 N 9.178136 11.276257 7.631438 0.000000 10 C 1.319299 1.359484 5.725593 9.964193 0.000000 11 C 2.202606 1.318416 5.641607 11.335531 2.086664 12 C 2.429839 3.600693 3.342297 10.002395 3.469415 13 C 3.282344 4.356589 2.973271 10.027324 4.252208 14 C 4.605613 5.853756 2.480121 10.055464 5.702573 15 C 5.699666 6.844377 3.172130 10.363588 6.710675 16 C 4.723499 6.414415 1.300604 8.887516 5.982957 17 C 6.071395 8.064620 2.307767 7.753465 7.389108 18 C 5.264215 7.373519 1.381118 6.861677 6.568729 19 C 8.249498 10.402426 6.490505 1.157483 9.118947 20 C 5.643777 7.873181 2.466418 5.387439 6.869627 21 C 6.558075 8.808409 3.730568 4.830263 7.748242 22 C 7.277612 9.531486 4.876239 3.506907 8.362262 23 C 7.190529 9.404442 5.084067 2.596217 8.178047 24 C 6.364141 8.531141 4.251449 3.511662 7.345719 25 C 5.534836 7.722771 2.870174 4.835092 6.646757 26 C 3.989030 4.266265 4.440250 11.390380 4.584666 27 C 4.333436 4.300447 5.228197 11.614675 4.654016 28 C 5.404086 4.841500 6.577137 12.946281 5.479643 29 C 6.099018 5.322830 7.231163 14.002641 6.169659 30 C 5.859563 5.290968 6.687321 13.825075 6.116488 31 C 4.872093 4.782532 5.349659 12.580467 5.373304 32 H 2.098795 2.151000 6.351100 9.681363 1.080438 33 H 3.230803 2.148750 6.123702 12.272346 3.148060 34 H 3.141910 4.891505 2.016730 8.195327 4.251297 35 H 5.105007 6.113670 3.321149 10.946601 6.144242 36 H 6.949801 8.968127 3.349826 7.702722 8.257055 37 H 6.927937 9.132821 4.065946 5.636234 8.145923 38 H 8.111437 10.349508 5.836026 3.482102 9.168440 39 H 6.618243 8.672488 4.895144 3.490835 7.474913 40 H 5.114465 7.191544 2.520598 5.652474 6.196032 41 H 4.121134 4.354306 4.999130 10.843559 4.442392 42 H 7.036791 6.031160 8.306802 15.014647 6.980144 43 H 6.656670 5.980406 7.431842 14.712388 6.894905 44 H 3.260263 3.977605 4.037572 10.906833 4.128160 45 H 2.507758 4.192553 2.722040 9.135095 3.744927 46 H 5.564736 6.843805 2.978969 9.631339 6.558016 47 H 6.611702 7.848296 3.470670 10.539091 7.686698 48 H 6.030390 6.830399 4.176954 11.324482 6.892115 11 12 13 14 15 11 C 0.000000 12 C 2.527443 0.000000 13 C 3.333196 1.550215 0.000000 14 C 4.757956 2.549111 1.560029 0.000000 15 C 5.823809 3.914468 2.549954 1.534632 0.000000 16 C 5.433016 2.958317 2.520464 1.506530 2.482916 17 C 7.221267 4.770472 4.816954 3.913977 4.675245 18 C 6.667923 4.355269 4.274200 3.671353 4.348192 19 C 10.376057 8.929541 8.946452 8.928281 9.266367 20 C 7.382998 5.329859 5.292924 4.938945 5.482324 21 C 8.372007 6.361488 6.528502 6.144486 6.771175 22 C 9.252616 7.440606 7.599081 7.344579 7.886674 23 C 9.248924 7.632013 7.636467 7.541589 7.928605 24 C 8.363209 6.798819 6.615525 6.604205 6.869472 25 C 7.384099 5.602341 5.358077 5.241010 5.557969 26 C 3.206465 2.504841 1.524053 2.531207 3.008897 27 C 3.569401 3.562719 2.535746 3.625642 3.681271 28 C 4.204457 4.692789 3.806474 4.771940 4.692794 29 C 4.525264 5.048453 4.346827 5.122787 5.146117 30 C 4.238941 4.364919 3.842885 4.415260 4.687296 31 C 3.585397 3.089983 2.554168 3.111799 3.647705 32 H 3.129585 4.454604 5.178444 6.606454 7.554151 33 H 1.081618 2.861268 3.526668 4.817892 5.837648 34 H 4.279582 2.620748 1.931315 2.538214 3.110693 35 H 4.894721 2.766707 2.165474 1.093418 2.161029 36 H 8.149099 5.730125 5.875826 4.949938 5.674678 37 H 8.611234 6.506913 6.808578 6.302854 7.046164 38 H 10.092655 8.300509 8.559189 8.276373 8.868201 39 H 8.613855 7.263801 6.966099 7.086156 7.214230 40 H 6.828129 5.120590 4.645185 4.616062 4.780531 41 H 3.860120 3.810306 2.736220 3.877136 3.825709 42 H 5.348464 6.093007 5.429657 6.175249 6.116503 43 H 4.903549 5.041869 4.687656 5.084881 5.403959 44 H 2.747367 1.091664 2.187109 2.818540 4.240178 45 H 3.314122 1.091689 2.179378 2.760323 4.184318 46 H 5.980276 4.192357 2.764173 2.162848 1.091766 47 H 6.788097 4.713537 3.502654 2.171575 1.092278 48 H 5.789114 4.240657 2.810562 2.172865 1.092323 16 17 18 19 20 16 C 0.000000 17 C 2.431095 0.000000 18 C 2.224431 1.366796 0.000000 19 C 7.738841 6.610220 5.704205 0.000000 20 C 3.595421 2.535385 1.474349 4.229967 0.000000 21 C 4.715628 3.026382 2.502096 3.722119 1.400397 22 C 5.972693 4.403648 3.774345 2.455463 2.420801 23 C 6.316434 5.196831 4.265483 1.438739 2.791230 24 C 5.539146 4.937317 3.764457 2.456532 2.420279 25 C 4.154888 3.756856 2.486619 3.724257 1.399724 26 C 3.861950 6.239831 5.764972 10.335649 6.786119 27 C 4.890476 7.260565 6.597574 10.622854 7.434074 28 C 6.140921 8.544782 7.947483 11.972431 8.815843 29 C 6.575884 8.975470 8.566888 12.989603 9.584088 30 C 5.853590 8.176414 7.948350 12.763435 9.096635 31 C 4.504693 6.811013 6.585721 11.500012 7.754196 32 H 6.772721 8.004468 7.092788 8.929665 7.184071 33 H 5.695797 7.612726 7.198136 11.282199 8.064470 34 H 2.523860 4.281726 3.264050 7.141824 3.856801 35 H 2.120320 4.255917 4.327102 9.806032 5.702581 36 H 3.490000 1.079678 2.208292 6.599784 2.934281 37 H 4.816796 2.738076 2.723845 4.589770 2.159549 38 H 6.862555 5.071867 4.650622 2.671009 3.405945 39 H 6.185255 5.877618 4.636299 2.673007 3.405263 40 H 3.773488 4.023069 2.683370 4.600456 2.149080 41 H 4.929822 7.191941 6.352919 9.895151 7.004764 42 H 7.641535 10.042301 9.645394 14.016061 10.658097 43 H 6.485315 8.712756 8.628370 13.632938 9.850348 44 H 3.354678 5.088165 4.949686 9.817895 6.066239 45 H 2.565965 3.926716 3.501191 8.050574 4.422983 46 H 2.756711 4.792699 4.182248 8.570543 5.080530 47 H 2.694915 4.488204 4.396865 9.433794 5.584823 48 H 3.437070 5.708634 5.403093 10.243091 6.528487 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.407429 1.399486 0.000000 24 C 2.789133 2.426415 1.398550 0.000000 25 C 2.415531 2.790572 2.408402 1.387028 0.000000 26 C 8.044185 9.094728 9.062153 7.970463 6.753892 27 C 8.752854 9.673999 9.445913 8.241152 7.146028 28 C 10.134637 11.060353 10.815792 9.593440 8.518077 29 C 10.861058 11.885643 11.770462 10.607106 9.452011 30 C 10.305093 11.426319 11.471984 10.404804 9.165098 31 C 8.940752 10.082577 10.182690 9.163580 7.895169 32 H 7.978679 8.425567 8.131849 7.346117 6.837949 33 H 9.078051 10.045558 10.103132 9.203583 8.142810 34 H 5.177243 6.059581 5.889787 4.772975 3.596641 35 H 6.795244 8.067505 8.395888 7.547272 6.171042 36 H 2.926308 4.245414 5.259416 5.274408 4.278500 37 H 1.084906 2.136561 3.387584 3.873786 3.401885 38 H 2.150455 1.084086 2.154553 3.406327 3.874599 39 H 3.873248 3.406506 2.153682 1.084149 2.151023 40 H 3.395542 3.874372 3.393534 2.146641 1.083839 41 H 8.345278 9.151976 8.790011 7.530036 6.535811 42 H 11.940722 12.955927 12.815125 11.632713 10.497518 43 H 11.007838 12.181005 12.312959 11.295559 10.024082 44 H 7.011397 8.170505 8.490698 7.732570 6.499306 45 H 5.357365 6.449291 6.737452 6.023917 4.840935 46 H 6.436930 7.423860 7.295800 6.140098 4.907698 47 H 6.783902 7.938159 8.082014 7.116103 5.803311 48 H 7.831783 8.934385 8.927960 7.817932 6.534667 26 27 28 29 30 26 C 0.000000 27 C 1.394084 0.000000 28 C 2.403843 1.386660 0.000000 29 C 2.823227 2.431858 1.385705 0.000000 30 C 2.443744 2.791813 2.383317 1.391292 0.000000 31 C 1.394750 2.381831 2.720072 2.392830 1.384516 32 H 5.556366 5.486776 6.282921 7.063217 7.117435 33 H 3.027598 3.485603 3.853771 3.856783 3.437797 34 H 3.200736 3.614714 5.001044 5.882887 5.639936 35 H 2.739966 4.020700 4.968947 5.019041 4.062732 36 H 7.291217 8.334598 9.612117 10.009202 9.163754 37 H 8.327601 9.174546 10.537527 11.147206 10.467668 38 H 10.067831 10.691923 12.078127 12.871585 12.365584 39 H 8.210595 8.299847 9.605209 10.713861 10.651370 40 H 5.945394 6.222046 7.575233 8.561853 8.368201 41 H 2.149710 1.082313 2.147921 3.406148 3.873969 42 H 3.906144 3.404489 2.143746 1.083258 2.166771 43 H 3.409310 3.874828 3.382224 2.167331 1.083668 44 H 2.733546 3.972334 4.896870 4.947235 4.016952 45 H 3.456442 4.470946 5.686977 6.108846 5.411573 46 H 3.347168 3.698399 4.808223 5.524140 5.295584 47 H 4.010756 4.737201 5.666526 6.000355 5.444594 48 H 2.669960 3.183306 3.948194 4.291758 3.921180 31 32 33 34 35 31 C 0.000000 32 H 6.412245 0.000000 33 H 2.989513 4.162478 0.000000 34 H 4.436380 4.877572 4.863819 0.000000 35 H 2.792458 7.123508 4.746311 3.538143 0.000000 36 H 7.802939 8.826802 8.544216 5.321138 5.199197 37 H 9.085709 8.446934 9.248699 5.705396 6.799370 38 H 11.008757 9.192771 10.888084 7.082807 8.936695 39 H 9.481737 7.379586 9.483162 5.050060 8.092334 40 H 7.153799 6.448242 7.551020 2.806239 5.629886 41 H 3.371453 5.128487 4.056649 3.179743 4.515437 42 H 3.388391 7.826203 4.618038 6.935204 6.026709 43 H 2.133714 7.915501 3.971058 6.557920 4.529849 44 H 2.786111 5.163013 2.712474 3.616993 2.591422 45 H 4.094207 4.591003 3.806436 2.509462 3.088619 46 H 4.290247 7.290955 6.155024 2.662366 3.062275 47 H 4.447543 8.528248 6.767199 3.936780 2.519327 48 H 3.117905 7.775454 5.645051 3.756673 2.484209 36 37 38 39 40 36 H 0.000000 37 H 2.310771 0.000000 38 H 4.712352 2.466851 0.000000 39 H 6.288445 4.957855 4.297857 0.000000 40 H 4.746422 4.295407 4.958418 2.481888 0.000000 41 H 8.268827 8.879947 10.192986 7.483792 5.564101 42 H 11.071355 12.230309 13.946008 11.700953 9.588253 43 H 9.647912 11.084130 13.086627 11.596863 9.272124 44 H 5.978219 7.009428 8.973345 8.260708 6.070025 45 H 4.836011 5.464453 7.271080 6.596844 4.531151 46 H 5.804144 6.870639 8.451647 6.369656 4.022189 47 H 5.379389 6.971040 8.872373 7.534556 5.137182 48 H 6.705759 8.108431 9.926206 8.086443 5.692289 41 42 43 44 45 41 H 0.000000 42 H 4.286354 0.000000 43 H 4.957083 2.531616 0.000000 44 H 4.465122 5.943916 4.489934 0.000000 45 H 4.551120 7.163778 6.058632 1.779525 0.000000 46 H 3.528248 6.488552 6.132098 4.754796 4.370520 47 H 4.902967 6.922707 6.029111 4.927249 4.844252 48 H 3.523587 5.195728 4.632282 4.445356 4.748259 46 47 48 46 H 0.000000 47 H 1.777209 0.000000 48 H 1.775119 1.773625 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2366265 0.0723396 0.0649491 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9908622019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.004585 0.001107 -0.000364 Rot= 1.000000 -0.000019 -0.000049 0.000108 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 937. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3229 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3344. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 2791 2672. Error on total polarization charges = 0.00611 SCF Done: E(RM062X) = -1794.87278372 A.U. after 8 cycles NFock= 8 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 -0.000004825 0.000010910 0.000039126 2 9 0.000029910 -0.000023419 -0.000025788 3 9 0.000048842 -0.000010707 -0.000019612 4 8 0.000018608 -0.000051126 0.000088217 5 7 0.000107171 0.000095739 -0.000028931 6 7 -0.000012713 -0.000049592 0.000038044 7 7 0.000020662 0.000057000 -0.000049113 8 7 0.000114960 -0.000006178 -0.000060478 9 7 0.000091284 -0.000102960 -0.000031706 10 6 -0.000067988 -0.000031155 0.000033633 11 6 0.000008218 -0.000003644 -0.000054941 12 6 -0.000081369 0.000011045 0.000046686 13 6 0.000027796 0.000011830 -0.000018259 14 6 -0.000111467 -0.000045607 -0.000018267 15 6 0.000042822 0.000008142 -0.000021919 16 6 -0.000007203 0.000023081 0.000008156 17 6 -0.000029973 0.000007132 -0.000001675 18 6 -0.000026352 0.000024870 -0.000036809 19 6 -0.000175480 0.000203219 0.000086492 20 6 -0.000033193 0.000006211 -0.000011791 21 6 -0.000032696 0.000023981 0.000077350 22 6 -0.000038722 -0.000001474 0.000097378 23 6 0.000071571 -0.000079993 -0.000100723 24 6 0.000049545 -0.000018644 -0.000054484 25 6 0.000082031 -0.000023855 -0.000043113 26 6 -0.000000964 0.000034170 0.000028270 27 6 -0.000001934 0.000020388 -0.000021012 28 6 -0.000000029 -0.000004259 0.000016389 29 6 -0.000056451 0.000016896 0.000033737 30 6 -0.000000746 0.000017597 -0.000034794 31 6 -0.000015149 -0.000018444 0.000016227 32 1 -0.000010678 -0.000002266 0.000003452 33 1 -0.000014639 -0.000000921 0.000028809 34 1 -0.000003961 0.000001989 -0.000023556 35 1 0.000004174 -0.000054340 0.000008975 36 1 -0.000009671 -0.000007314 0.000007479 37 1 0.000013677 -0.000020656 0.000008130 38 1 -0.000022877 0.000005141 -0.000001902 39 1 0.000000925 0.000001770 -0.000024409 40 1 0.000007812 -0.000004060 0.000007584 41 1 0.000001524 -0.000012300 -0.000007666 42 1 -0.000001474 0.000007121 -0.000011293 43 1 0.000008149 0.000001168 -0.000005140 44 1 0.000020984 -0.000033681 0.000058123 45 1 -0.000017905 -0.000002468 -0.000021067 46 1 -0.000006908 -0.000014990 0.000004015 47 1 0.000017926 0.000028181 -0.000001690 48 1 -0.000003221 0.000006472 -0.000006137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203219 RMS 0.000044737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218802 RMS 0.000030954 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= -7.38D-07 DEPred=-1.36D-06 R= 5.41D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 6.1257D-01 3.8225D-02 Trust test= 5.41D-01 RLast= 1.27D-02 DXMaxT set to 3.64D-01 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00179 0.00274 0.00321 0.00739 0.00966 Eigenvalues --- 0.01092 0.01106 0.01255 0.01501 0.01569 Eigenvalues --- 0.01679 0.01700 0.01792 0.01853 0.02094 Eigenvalues --- 0.02103 0.02151 0.02156 0.02176 0.02186 Eigenvalues --- 0.02187 0.02203 0.02208 0.02211 0.02213 Eigenvalues --- 0.02216 0.02233 0.02241 0.02248 0.02265 Eigenvalues --- 0.02268 0.02310 0.02375 0.02461 0.02527 Eigenvalues --- 0.02594 0.03224 0.04342 0.04553 0.04974 Eigenvalues --- 0.05274 0.05464 0.05612 0.05678 0.05860 Eigenvalues --- 0.06256 0.06978 0.07966 0.09409 0.12691 Eigenvalues --- 0.15570 0.15967 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16016 0.16032 0.16095 0.16278 0.17730 Eigenvalues --- 0.18562 0.19136 0.20855 0.22000 0.22317 Eigenvalues --- 0.22526 0.22893 0.23363 0.23547 0.23699 Eigenvalues --- 0.24175 0.24498 0.24718 0.24855 0.24992 Eigenvalues --- 0.24998 0.25055 0.25162 0.25455 0.26003 Eigenvalues --- 0.26721 0.28164 0.29016 0.29306 0.30546 Eigenvalues --- 0.30877 0.33073 0.33474 0.34509 0.34546 Eigenvalues --- 0.34561 0.34647 0.34809 0.35031 0.35328 Eigenvalues --- 0.35396 0.35480 0.35493 0.35533 0.35549 Eigenvalues --- 0.35604 0.35731 0.35816 0.36058 0.36264 Eigenvalues --- 0.38701 0.39312 0.40077 0.41955 0.42535 Eigenvalues --- 0.43024 0.43312 0.44708 0.45792 0.46671 Eigenvalues --- 0.46752 0.46846 0.47035 0.47107 0.47468 Eigenvalues --- 0.47869 0.48078 0.48700 0.50197 0.52589 Eigenvalues --- 0.52882 0.53879 0.54292 0.56442 0.59848 Eigenvalues --- 0.64388 0.65482 1.29924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.05848491D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14718 0.25198 -0.29701 -0.06673 0.00085 RFO-DIIS coefs: -0.00416 -0.03280 0.00069 Iteration 1 RMS(Cart)= 0.00283577 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28094 0.00003 -0.00015 0.00010 -0.00005 3.28089 R2 3.24626 -0.00003 0.00006 -0.00009 -0.00002 3.24624 R3 2.56022 -0.00004 0.00010 -0.00007 0.00003 2.56025 R4 2.53481 0.00005 -0.00017 0.00009 -0.00009 2.53472 R5 2.65166 0.00005 -0.00020 0.00008 -0.00011 2.65154 R6 1.83873 -0.00002 0.00001 -0.00005 -0.00004 1.83869 R7 2.54710 -0.00003 -0.00003 0.00001 -0.00003 2.54708 R8 2.54502 0.00002 0.00008 0.00001 0.00008 2.54511 R9 2.73505 0.00007 -0.00020 0.00024 0.00005 2.73510 R10 2.49311 -0.00002 0.00003 -0.00003 0.00000 2.49311 R11 2.56905 0.00006 -0.00007 0.00010 0.00003 2.56908 R12 2.49144 0.00000 -0.00008 0.00007 -0.00002 2.49143 R13 2.45778 0.00002 0.00001 0.00002 0.00002 2.45781 R14 2.60993 0.00002 -0.00004 0.00006 0.00001 2.60995 R15 2.18733 0.00008 -0.00004 0.00005 0.00001 2.18734 R16 2.04173 -0.00001 0.00001 -0.00000 0.00001 2.04174 R17 2.04396 -0.00001 0.00003 -0.00003 -0.00000 2.04396 R18 2.92948 0.00004 -0.00005 0.00019 0.00015 2.92963 R19 2.06295 -0.00005 0.00008 -0.00011 -0.00003 2.06291 R20 2.06299 -0.00002 0.00006 -0.00005 0.00001 2.06300 R21 2.94803 0.00002 0.00006 0.00003 0.00009 2.94812 R22 2.88004 0.00004 -0.00000 0.00014 0.00014 2.88018 R23 2.90003 -0.00001 0.00001 -0.00002 -0.00001 2.90003 R24 2.84693 -0.00004 0.00001 -0.00007 -0.00006 2.84687 R25 2.06626 -0.00003 0.00005 -0.00011 -0.00006 2.06620 R26 2.06314 0.00000 0.00001 0.00000 0.00001 2.06315 R27 2.06411 -0.00003 0.00002 -0.00008 -0.00005 2.06405 R28 2.06419 0.00001 -0.00000 0.00003 0.00002 2.06421 R29 2.58287 0.00003 -0.00001 0.00005 0.00004 2.58291 R30 2.04030 0.00001 -0.00002 0.00004 0.00002 2.04032 R31 2.78612 0.00001 -0.00003 0.00002 -0.00001 2.78611 R32 2.71882 -0.00006 0.00005 -0.00014 -0.00009 2.71873 R33 2.64637 0.00009 -0.00007 0.00017 0.00010 2.64647 R34 2.64510 0.00010 -0.00010 0.00021 0.00011 2.64520 R35 2.61887 -0.00002 -0.00003 -0.00004 -0.00007 2.61880 R36 2.05018 -0.00002 0.00003 -0.00004 -0.00001 2.05017 R37 2.64465 0.00007 -0.00005 0.00017 0.00012 2.64476 R38 2.04863 0.00000 0.00001 0.00001 0.00002 2.04865 R39 2.64288 0.00007 -0.00006 0.00012 0.00007 2.64295 R40 2.62110 -0.00002 -0.00000 -0.00006 -0.00006 2.62104 R41 2.04874 0.00001 0.00001 0.00003 0.00003 2.04878 R42 2.04816 -0.00001 0.00001 -0.00001 -0.00001 2.04815 R43 2.63444 0.00003 -0.00005 0.00005 -0.00000 2.63444 R44 2.63570 -0.00000 0.00001 0.00001 0.00002 2.63571 R45 2.62041 0.00001 0.00004 0.00002 0.00006 2.62047 R46 2.04528 0.00001 -0.00001 0.00001 0.00000 2.04528 R47 2.61860 0.00004 -0.00003 0.00007 0.00004 2.61864 R48 2.62916 -0.00003 0.00004 -0.00006 -0.00002 2.62914 R49 2.04706 0.00001 -0.00001 0.00003 0.00002 2.04708 R50 2.61636 0.00002 -0.00005 0.00004 -0.00001 2.61634 R51 2.04784 -0.00000 0.00001 -0.00001 0.00000 2.04784 A1 1.56155 -0.00001 0.00006 -0.00001 0.00005 1.56159 A2 1.87359 -0.00000 0.00018 -0.00016 0.00002 1.87361 A3 1.91378 0.00005 -0.00012 0.00007 -0.00005 1.91373 A4 2.10681 -0.00008 0.00032 -0.00022 0.00010 2.10691 A5 2.26011 0.00003 -0.00013 0.00014 0.00001 2.26012 A6 1.78913 -0.00004 0.00016 -0.00002 0.00014 1.78927 A7 1.78664 -0.00004 0.00014 -0.00001 0.00013 1.78677 A8 1.95574 -0.00007 0.00012 -0.00022 -0.00010 1.95564 A9 2.00817 0.00005 -0.00017 0.00002 -0.00016 2.00801 A10 2.12366 -0.00003 0.00008 -0.00004 0.00004 2.12370 A11 2.15134 -0.00002 0.00009 0.00002 0.00012 2.15146 A12 1.92702 -0.00001 -0.00001 -0.00005 -0.00006 1.92696 A13 2.14283 -0.00001 0.00004 -0.00008 -0.00004 2.14279 A14 2.21333 0.00002 -0.00003 0.00012 0.00010 2.21342 A15 1.94507 -0.00005 0.00009 -0.00000 0.00009 1.94516 A16 1.90623 0.00002 -0.00007 0.00028 0.00021 1.90644 A17 1.85668 0.00003 0.00001 0.00001 0.00002 1.85670 A18 1.92961 0.00004 -0.00011 0.00023 0.00012 1.92972 A19 1.91895 -0.00000 -0.00003 -0.00025 -0.00028 1.91867 A20 1.90560 -0.00002 0.00011 -0.00028 -0.00017 1.90544 A21 1.91561 -0.00001 -0.00002 -0.00014 -0.00016 1.91545 A22 1.93122 -0.00003 0.00037 -0.00040 -0.00003 1.93119 A23 1.86479 0.00003 -0.00011 0.00024 0.00013 1.86492 A24 1.92137 0.00001 0.00006 -0.00011 -0.00005 1.92132 A25 1.90464 -0.00000 0.00000 0.00022 0.00022 1.90486 A26 1.92529 0.00001 -0.00031 0.00020 -0.00010 1.92519 A27 1.93677 0.00000 -0.00001 -0.00008 -0.00009 1.93668 A28 1.92933 -0.00012 0.00040 -0.00078 -0.00038 1.92896 A29 1.88674 0.00005 -0.00032 0.00040 0.00008 1.88682 A30 1.91037 0.00009 -0.00014 0.00036 0.00022 1.91058 A31 1.91086 -0.00004 0.00002 0.00002 0.00004 1.91091 A32 1.88895 0.00001 0.00004 0.00009 0.00013 1.88907 A33 1.91503 0.00002 -0.00016 0.00012 -0.00004 1.91499 A34 1.92652 -0.00003 0.00014 -0.00019 -0.00004 1.92648 A35 1.92826 -0.00001 0.00005 0.00001 0.00006 1.92832 A36 1.90106 0.00000 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0.00024 0.00041 -0.99704 D44 1.06711 0.00000 0.00025 0.00014 0.00040 1.06751 D45 1.05984 -0.00001 0.00023 0.00004 0.00027 1.06010 D46 -3.10038 0.00002 0.00032 -0.00009 0.00023 -3.10015 D47 -1.03582 -0.00000 0.00041 -0.00019 0.00022 -1.03560 D48 -0.02976 -0.00001 0.00015 -0.00004 0.00012 -0.02964 D49 -3.13470 -0.00001 0.00013 -0.00038 -0.00025 -3.13496 D50 2.04034 -0.00000 0.00007 0.00005 0.00012 2.04046 D51 -1.06460 -0.00001 0.00005 -0.00030 -0.00025 -1.06485 D52 -2.12990 0.00001 -0.00005 0.00018 0.00014 -2.12977 D53 1.04834 -0.00000 -0.00007 -0.00016 -0.00024 1.04810 D54 1.00869 -0.00003 -0.00066 0.00070 0.00004 1.00873 D55 3.10390 -0.00004 -0.00070 0.00065 -0.00005 3.10385 D56 -1.08348 -0.00005 -0.00047 0.00048 0.00001 -1.08347 D57 -1.12535 0.00005 -0.00107 0.00149 0.00042 -1.12493 D58 0.96987 0.00005 -0.00111 0.00144 0.00033 0.97020 D59 3.06567 0.00004 -0.00088 0.00127 0.00039 3.06606 D60 3.08992 0.00001 -0.00105 0.00116 0.00011 3.09003 D61 -1.09804 0.00001 -0.00109 0.00111 0.00002 -1.09802 D62 0.99776 -0.00000 -0.00086 0.00094 0.00008 0.99784 D63 2.36268 -0.00001 -0.00304 -0.00110 -0.00414 2.35854 D64 -0.80268 0.00001 -0.00363 0.00083 -0.00280 -0.80548 D65 -1.78203 -0.00003 -0.00288 -0.00147 -0.00435 -1.78638 D66 1.33580 -0.00001 -0.00347 0.00046 -0.00301 1.33279 D67 0.29946 -0.00001 -0.00291 -0.00119 -0.00410 0.29536 D68 -2.86590 0.00001 -0.00350 0.00074 -0.00276 -2.86866 D69 -0.01250 -0.00000 0.00056 -0.00098 -0.00042 -0.01292 D70 -3.13877 -0.00000 0.00045 -0.00065 -0.00019 -3.13896 D71 3.10277 -0.00000 -0.00004 -0.00016 -0.00020 3.10257 D72 -0.02350 0.00000 -0.00015 0.00018 0.00003 -0.02347 D73 2.85268 0.00000 0.00044 0.00029 0.00073 2.85342 D74 -0.29118 0.00000 0.00040 0.00031 0.00071 -0.29048 D75 -0.30496 0.00000 0.00055 -0.00005 0.00050 -0.30446 D76 2.83436 0.00000 0.00051 -0.00004 0.00047 2.83483 D77 3.12664 -0.00000 -0.00005 -0.00000 -0.00005 3.12659 D78 -0.03551 0.00000 -0.00015 0.00020 0.00005 -0.03546 D79 -0.01269 -0.00000 -0.00001 -0.00001 -0.00002 -0.01271 D80 3.10835 0.00000 -0.00011 0.00018 0.00008 3.10843 D81 -3.13002 -0.00000 0.00005 -0.00003 0.00003 -3.12999 D82 0.00465 -0.00000 0.00006 -0.00006 -0.00000 0.00464 D83 0.00934 0.00000 0.00001 -0.00001 -0.00000 0.00934 D84 -3.13918 -0.00000 0.00002 -0.00005 -0.00003 -3.13921 D85 0.00694 0.00000 -0.00001 0.00005 0.00003 0.00698 D86 3.13865 0.00000 -0.00003 0.00010 0.00007 3.13872 D87 -3.11428 -0.00000 0.00008 -0.00015 -0.00007 -3.11435 D88 0.01742 -0.00000 0.00007 -0.00010 -0.00003 0.01739 D89 3.14025 -0.00001 0.00004 -0.00003 0.00001 3.14026 D90 0.00225 -0.00000 0.00003 -0.00005 -0.00002 0.00223 D91 0.00847 -0.00001 0.00005 -0.00008 -0.00002 0.00844 D92 -3.12954 -0.00000 0.00005 -0.00010 -0.00006 -3.12960 D93 3.13964 0.00001 -0.00004 0.00000 -0.00004 3.13961 D94 0.00082 0.00000 -0.00007 0.00006 -0.00001 0.00081 D95 -0.00554 0.00000 -0.00003 0.00003 -0.00001 -0.00555 D96 3.13882 0.00000 -0.00006 0.00008 0.00002 3.13884 D97 -0.00032 -0.00000 0.00001 0.00001 0.00002 -0.00030 D98 -3.13493 -0.00000 0.00000 0.00004 0.00004 -3.13488 D99 3.13848 -0.00000 0.00004 -0.00005 -0.00001 3.13847 D100 0.00388 0.00000 0.00003 -0.00001 0.00002 0.00390 D101 -3.10752 -0.00000 -0.00010 -0.00002 -0.00012 -3.10764 D102 0.02438 0.00000 -0.00027 0.00015 -0.00012 0.02426 D103 -0.00089 0.00001 -0.00008 0.00032 0.00024 -0.00065 D104 3.13101 0.00001 -0.00025 0.00048 0.00023 3.13125 D105 -0.02348 -0.00000 0.00003 0.00024 0.00027 -0.02322 D106 3.10523 0.00000 0.00011 -0.00007 0.00004 3.10527 D107 -3.12958 -0.00001 0.00001 -0.00010 -0.00009 -3.12967 D108 -0.00086 -0.00001 0.00009 -0.00041 -0.00032 -0.00118 D109 3.14155 -0.00000 0.00002 -0.00009 -0.00007 3.14148 D110 0.00214 -0.00000 0.00005 -0.00005 -0.00000 0.00214 D111 0.00969 -0.00001 0.00019 -0.00026 -0.00007 0.00963 D112 -3.12972 -0.00001 0.00022 -0.00022 0.00000 -3.12971 D113 -3.14098 -0.00000 0.00000 -0.00010 -0.00010 -3.14108 D114 -0.00092 -0.00000 0.00001 0.00001 0.00002 -0.00090 D115 -0.00157 -0.00000 -0.00003 -0.00014 -0.00017 -0.00174 D116 3.13848 0.00000 -0.00002 -0.00003 -0.00005 3.13844 D117 -0.00020 0.00000 0.00003 0.00006 0.00009 -0.00011 D118 3.14044 0.00000 0.00006 0.00003 0.00009 3.14053 D119 -3.14022 -0.00000 0.00003 -0.00006 -0.00003 -3.14025 D120 0.00041 -0.00000 0.00005 -0.00008 -0.00002 0.00039 D121 3.13031 0.00001 0.00001 -0.00008 -0.00007 3.13024 D122 0.00142 0.00000 -0.00007 0.00022 0.00015 0.00158 D123 -0.01035 0.00001 -0.00001 -0.00006 -0.00007 -0.01042 D124 -3.13924 0.00000 -0.00009 0.00024 0.00015 -3.13909 Item Value Threshold Converged? Maximum Force 0.000219 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.013727 0.000006 NO RMS Displacement 0.002836 0.000004 NO Predicted change in Energy=-9.460746D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.965772 7.927073 6.649820 2 9 0 -2.032645 10.794078 2.893200 3 9 0 2.329017 9.567772 -0.074153 4 8 0 1.106542 8.409660 4.415508 5 7 0 1.142436 11.151049 5.064858 6 7 0 2.171180 10.872768 5.890061 7 7 0 2.741645 12.507026 4.436988 8 7 0 -0.479108 7.358085 6.489076 9 7 0 3.710044 4.247533 12.056980 10 6 0 3.103231 11.710480 5.477663 11 6 0 1.502976 12.120967 4.202784 12 6 0 -0.085244 10.387272 5.130234 13 6 0 -0.047253 9.169826 4.171178 14 6 0 -1.328871 8.300197 4.358368 15 6 0 -1.297728 7.071517 3.439424 16 6 0 -1.458754 7.852579 5.790956 17 6 0 -2.197395 7.242829 8.025452 18 6 0 -0.875321 7.012417 7.766196 19 6 0 2.937616 4.718579 11.335001 20 6 0 0.108718 6.431929 8.698074 21 6 0 -0.142309 6.385952 10.075075 22 6 0 0.779821 5.822722 10.942779 23 6 0 1.976875 5.302693 10.437437 24 6 0 2.243695 5.352732 9.065449 25 6 0 1.312461 5.914982 8.204963 26 6 0 0.048291 9.668508 2.734115 27 6 0 1.162822 9.369995 1.951697 28 6 0 1.247444 9.867823 0.660216 29 6 0 0.260874 10.664037 0.100787 30 6 0 -0.855727 10.968673 0.872836 31 6 0 -0.939780 10.469139 2.161348 32 1 0 4.075585 11.753158 5.946770 33 1 0 0.837031 12.505435 3.442130 34 1 0 1.010095 8.011330 5.297976 35 1 0 -2.197257 8.917487 4.112706 36 1 0 -2.754825 7.030861 8.925493 37 1 0 -1.056613 6.810046 10.476579 38 1 0 0.585576 5.790088 12.008832 39 1 0 3.174558 4.949928 8.682488 40 1 0 1.508731 5.952068 7.139691 41 1 0 1.959742 8.760080 2.357069 42 1 0 0.371494 11.032844 -0.911741 43 1 0 -1.660541 11.586950 0.492905 44 1 0 -0.927358 11.038893 4.889555 45 1 0 -0.180323 10.045014 6.162519 46 1 0 -0.403829 6.479653 3.645837 47 1 0 -2.180295 6.449834 3.605549 48 1 0 -1.280909 7.378448 2.391232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816911 0.000000 3 F 8.714270 5.416005 0.000000 4 O 4.669987 4.225798 4.795074 0.000000 5 N 5.457426 3.863246 5.506740 2.817474 0.000000 6 N 5.970145 5.163285 6.107354 3.061807 1.347855 7 N 7.645077 5.302011 5.399988 4.411625 2.188690 8 N 2.555990 5.210552 7.472902 2.814210 4.363986 9 N 9.345744 12.641622 13.318280 9.082600 10.155832 10 C 7.247131 5.822067 6.001106 4.001294 2.080405 11 C 6.598972 3.997031 5.049094 3.738478 1.346812 12 C 4.081564 2.993690 5.795333 2.417052 1.447352 13 C 4.025649 2.865869 4.881379 1.403137 2.477755 14 C 2.840672 2.976820 5.885078 2.438541 3.838469 15 C 3.717659 3.833527 5.632921 2.919569 5.023845 16 C 1.736174 4.168784 7.189479 2.963602 4.263017 17 C 1.717835 6.243278 9.565426 5.030824 5.932434 18 C 2.540251 6.275862 8.846960 4.136082 5.338244 19 C 8.191175 11.527323 12.411843 8.053340 9.160460 20 C 3.985384 7.570359 9.576805 4.821559 6.044743 21 C 4.698869 8.636219 10.919628 6.138869 7.032709 22 C 6.073488 9.870160 11.738748 7.028816 7.941820 23 C 6.757453 10.156134 11.349380 6.831862 7.985246 24 C 6.292936 9.273187 10.065097 5.679778 7.130076 25 C 4.976973 7.950480 9.106043 4.541562 6.107828 26 C 5.239266 2.371183 3.619148 2.351952 2.971102 27 C 6.418697 3.622907 2.345889 2.644953 3.586690 28 C 7.575820 4.074696 1.341317 4.030920 4.588962 29 C 7.796925 3.615897 2.347258 4.941072 5.065209 30 C 6.861280 2.344673 3.605816 4.790571 4.647469 31 C 5.541942 1.354824 4.061400 3.675613 3.637444 32 H 8.044495 6.895984 6.639121 4.726411 3.121484 33 H 6.761064 3.386016 4.818727 4.218469 2.135622 34 H 4.200249 4.773353 5.746464 0.972995 3.151142 35 H 2.829926 2.244078 6.199985 3.356287 4.129037 36 H 2.454870 7.146461 10.643073 6.095179 6.860692 37 H 4.420037 8.621646 11.418647 6.631333 7.277832 38 H 6.774791 10.723327 12.779242 8.049356 8.790266 39 H 7.120308 9.735754 9.935703 5.869715 7.461278 40 H 4.915465 7.349768 8.110841 3.690892 5.609680 41 H 6.586523 4.512620 2.588354 2.255641 3.703626 42 H 8.829515 4.507157 2.584548 5.983391 6.027276 43 H 7.280516 2.555098 4.507240 5.756625 5.380469 44 H 4.115469 2.295000 6.116091 3.357728 2.080230 45 H 3.532968 3.831532 6.739483 2.717067 2.043983 46 H 4.205055 4.672662 5.553670 2.568763 5.121182 47 H 3.473729 4.404736 6.602700 3.911553 5.938985 48 H 4.612517 3.533215 4.889052 3.295605 5.220478 6 7 8 9 10 6 N 0.000000 7 N 2.260011 0.000000 8 N 4.442504 6.410609 0.000000 9 N 9.181108 11.279242 7.630602 0.000000 10 C 1.319299 1.359498 5.727080 9.967508 0.000000 11 C 2.202589 1.318406 5.642768 11.338012 2.086776 12 C 2.429916 3.600729 3.343285 10.004021 3.469576 13 C 3.282684 4.357237 2.973475 10.026571 4.252925 14 C 4.605927 5.854288 2.479837 10.054023 5.703190 15 C 5.699865 6.845176 3.170590 10.359293 6.711396 16 C 4.723112 6.414083 1.300616 8.886838 5.982747 17 C 6.068015 8.061201 2.307866 7.753893 7.385646 18 C 5.263399 7.372706 1.381125 6.861559 6.567956 19 C 8.252808 10.405810 6.490299 1.157490 9.122637 20 C 5.644443 7.873751 2.466369 5.387336 6.870316 21 C 6.557293 8.807540 3.730665 4.831295 7.747278 22 C 7.277967 9.531735 4.876239 3.508400 8.362500 23 C 7.193200 9.407054 5.083900 2.596182 8.180939 24 C 6.368607 8.535486 4.251211 3.510114 7.350644 25 C 5.538576 7.726270 2.869936 4.833925 6.650776 26 C 3.989598 4.267448 4.440263 11.389084 4.585778 27 C 4.334262 4.302362 5.227956 11.612266 4.655695 28 C 5.405042 4.843763 6.576882 12.943659 5.481526 29 C 6.099880 5.324798 7.230984 14.000674 6.171292 30 C 5.860367 5.292522 6.687327 13.824076 6.117847 31 C 4.872811 4.783765 5.349776 12.579856 5.374459 32 H 2.098823 2.151081 6.352636 9.685180 1.080442 33 H 3.230777 2.148790 6.124648 12.274478 3.148176 34 H 3.144283 4.893961 2.015731 8.193902 4.254082 35 H 5.105424 6.114139 3.321281 10.946058 6.144842 36 H 6.945475 8.963607 3.349939 7.703743 8.252465 37 H 6.925353 9.130115 4.066207 5.637833 8.142954 38 H 8.110928 10.348851 5.836084 3.484838 9.167649 39 H 6.624534 8.678791 4.894849 3.488166 7.482048 40 H 5.119932 7.196676 2.520255 5.650748 6.201941 41 H 4.121915 4.356264 4.998705 10.840429 4.444157 42 H 7.037684 6.033219 8.306591 15.012464 6.981838 43 H 6.657434 5.981770 7.431900 14.711834 6.896129 44 H 3.260299 3.977665 4.038284 10.908715 4.128262 45 H 2.507783 4.192476 2.723141 9.137309 3.744934 46 H 5.564771 6.844644 2.976797 9.625677 6.558705 47 H 6.611859 7.848972 3.468961 10.534368 7.687317 48 H 6.030671 6.831425 4.175599 11.319847 6.892984 11 12 13 14 15 11 C 0.000000 12 C 2.527509 0.000000 13 C 3.333683 1.550292 0.000000 14 C 4.758345 2.549170 1.560077 0.000000 15 C 5.824398 3.914485 2.549912 1.534628 0.000000 16 C 5.432612 2.957661 2.520150 1.506499 2.483080 17 C 7.218156 4.767704 4.815793 3.914060 4.676580 18 C 6.667195 4.354557 4.273671 3.671155 4.347744 19 C 10.378924 8.931456 8.946698 8.927727 9.263616 20 C 7.383545 5.330276 5.292749 4.938636 5.480927 21 C 8.371449 6.361232 6.528016 6.144347 6.770292 22 C 9.253019 7.441044 7.598798 7.344313 7.885178 23 C 9.251180 7.633589 7.636610 7.541092 7.926156 24 C 8.366791 6.801211 6.616082 6.603589 6.866444 25 C 7.387015 5.604366 5.358568 5.240437 5.555269 26 C 3.207437 2.505162 1.524127 2.531215 3.008919 27 C 3.570847 3.563091 2.535832 3.625613 3.681119 28 C 4.206156 4.693287 3.806612 4.771916 4.692678 29 C 4.526792 5.048934 4.346918 5.122697 5.146061 30 C 4.240261 4.365444 3.842986 4.415152 4.687277 31 C 3.586510 3.090504 2.554258 3.111688 3.647663 32 H 3.129710 4.454758 5.179201 6.607125 7.554935 33 H 1.081616 2.861276 3.527004 4.818159 5.838208 34 H 4.281530 2.621642 1.931262 2.537138 3.108619 35 H 4.895112 2.766989 2.165551 1.093385 2.161034 36 H 8.145062 5.726793 5.874490 4.950070 5.676420 37 H 8.609174 6.505653 6.807749 6.302950 7.046138 38 H 10.092376 8.300556 8.558734 8.276192 8.866998 39 H 8.618917 7.267017 6.967031 7.085421 7.210562 40 H 6.832333 5.123447 4.646194 4.615350 4.777170 41 H 3.861459 3.810533 2.736222 3.877069 3.825421 42 H 5.350012 6.093507 5.429756 6.175163 6.116457 43 H 4.904714 5.042381 4.687737 5.084737 5.403956 44 H 2.747556 1.091646 2.187249 2.818479 4.240298 45 H 3.314157 1.091694 2.179243 2.760165 4.183961 46 H 5.980846 4.192186 2.764084 2.162819 1.091771 47 H 6.788588 4.713525 3.502593 2.171521 1.092250 48 H 5.789924 4.240845 2.810542 2.172911 1.092335 16 17 18 19 20 16 C 0.000000 17 C 2.431123 0.000000 18 C 2.224374 1.366815 0.000000 19 C 7.738634 6.610090 5.704082 0.000000 20 C 3.595351 2.535377 1.474345 4.229849 0.000000 21 C 4.715687 3.026313 2.502136 3.722027 1.400450 22 C 5.972673 4.403557 3.774327 2.455412 2.420788 23 C 6.316269 5.196761 4.265408 1.438692 2.791159 24 C 5.538923 4.937341 3.764422 2.456530 2.420280 25 C 4.154677 3.756926 2.486618 3.724198 1.399782 26 C 3.861743 6.239012 5.764523 10.335629 6.785860 27 C 4.890309 7.259917 6.597015 10.622239 7.433503 28 C 6.140783 8.544251 7.946976 11.971735 8.815284 29 C 6.575671 8.974858 8.566433 12.989264 9.583696 30 C 5.853340 8.175690 7.948004 12.763621 9.096513 31 C 4.504417 6.810168 6.585393 11.500393 7.754173 32 H 6.772570 8.000892 7.091996 8.933830 7.184788 33 H 5.695321 7.609837 7.197426 11.284724 8.064915 34 H 2.522587 4.279919 3.262626 7.141653 3.855859 35 H 2.120363 4.256062 4.327216 9.806085 5.702729 36 H 3.490035 1.079691 2.208358 6.599717 2.934334 37 H 4.817017 2.738012 2.723967 4.589661 2.159641 38 H 6.862590 5.071755 4.650620 2.671006 3.405947 39 H 6.184975 5.877667 4.636267 2.673104 3.405282 40 H 3.773194 4.023183 2.683384 4.600416 2.149153 41 H 4.929629 7.191272 6.352209 9.894100 7.003921 42 H 7.641337 10.041754 9.644945 14.015620 10.657673 43 H 6.485028 8.711995 8.628075 13.633364 9.850345 44 H 3.353730 5.084973 4.948766 9.819784 6.066497 45 H 2.564999 3.923180 3.500207 8.052765 4.423456 46 H 2.756688 4.793782 4.181328 8.566789 5.078393 47 H 2.695240 4.490510 4.396640 9.430519 5.583342 48 H 3.437230 5.709884 5.402658 10.240208 6.527113 21 22 23 24 25 21 C 0.000000 22 C 1.385807 0.000000 23 C 2.407425 1.399549 0.000000 24 C 2.789247 2.426557 1.398587 0.000000 25 C 2.415675 2.790673 2.408378 1.386996 0.000000 26 C 8.043705 9.094359 9.062061 7.970666 6.754055 27 C 8.751980 9.673127 9.445285 8.240884 7.145827 28 C 10.133825 11.059504 10.815107 9.593045 8.517769 29 C 10.860525 11.885135 11.770090 10.606919 9.451827 30 C 10.304926 11.426267 11.472077 10.405005 9.165201 31 C 8.940663 10.082646 10.182961 9.163992 7.895456 32 H 7.977495 8.425689 8.135058 7.351696 6.842412 33 H 9.077618 10.045977 10.105100 9.206606 8.145225 34 H 5.175960 6.058616 5.889434 4.773234 3.596758 35 H 6.795685 8.067866 8.395972 7.547132 6.170877 36 H 2.926207 4.245323 5.259422 5.274552 4.278687 37 H 1.084903 2.136502 3.387579 3.873897 3.402042 38 H 2.150416 1.084097 2.154658 3.406485 3.874711 39 H 3.873379 3.406676 2.153771 1.084166 2.150991 40 H 3.395683 3.874469 3.393519 2.146607 1.083836 41 H 8.344022 9.150666 8.788979 7.529476 6.535397 42 H 11.940172 12.955375 12.814668 11.632417 10.497248 43 H 11.007878 12.181197 12.313261 11.295886 10.024260 44 H 7.011118 8.170950 8.492205 7.734733 6.501014 45 H 5.357077 6.449845 6.739290 6.026639 4.843258 46 H 6.435237 7.421452 7.292381 6.136085 4.904094 47 H 6.783232 7.936656 8.079151 7.112372 5.800001 48 H 7.830894 8.932852 8.925431 7.814828 6.531980 26 27 28 29 30 26 C 0.000000 27 C 1.394083 0.000000 28 C 2.403904 1.386693 0.000000 29 C 2.823241 2.431856 1.385726 0.000000 30 C 2.443775 2.791819 2.383360 1.391280 0.000000 31 C 1.394760 2.381808 2.720097 2.392795 1.384508 32 H 5.557518 5.488558 6.284944 7.064964 7.118852 33 H 3.028456 3.486906 3.855448 3.858403 3.439235 34 H 3.200733 3.614814 5.001172 5.882939 5.639950 35 H 2.739896 4.020554 4.968781 5.018798 4.062490 36 H 7.290254 8.333867 9.611520 10.008489 9.162872 37 H 8.326906 9.173486 10.536587 11.146573 10.467398 38 H 10.067333 10.690880 12.077131 12.870989 12.365497 39 H 8.211071 8.299857 9.605015 10.713832 10.651721 40 H 5.945916 6.222312 7.575290 8.561891 8.368420 41 H 2.149663 1.082314 2.147971 3.406174 3.873977 42 H 3.906166 3.404488 2.143737 1.083267 2.166772 43 H 3.409332 3.874834 3.382272 2.167339 1.083669 44 H 2.734184 3.973045 4.897803 4.948203 4.017971 45 H 3.456584 4.471098 5.687289 6.109210 5.412030 46 H 3.347305 3.698457 4.808361 5.524336 5.295758 47 H 4.010718 4.736982 5.666307 6.000181 5.444456 48 H 2.669966 3.182966 3.947908 4.291658 3.921227 31 32 33 34 35 31 C 0.000000 32 H 6.413424 0.000000 33 H 2.990645 4.162616 0.000000 34 H 4.436358 4.880517 4.865295 0.000000 35 H 2.792251 7.124139 4.746572 3.537385 0.000000 36 H 7.801910 8.821983 8.540472 5.319287 5.199343 37 H 9.085465 8.443517 9.246990 5.703708 6.800093 38 H 11.008777 9.191680 10.887953 7.081647 8.937203 39 H 9.482338 7.387824 9.487416 5.050941 8.092023 40 H 7.154232 6.454800 7.554453 2.807332 5.629449 41 H 3.371412 5.130425 4.057773 3.179841 4.515271 42 H 3.388374 7.828046 4.619679 6.935268 6.026464 43 H 2.133705 7.916780 3.972330 6.557901 4.529575 44 H 2.787092 5.163072 2.712721 3.617550 2.591621 45 H 4.094634 4.590975 3.806468 2.510060 3.088863 46 H 4.290332 7.291728 6.155589 2.659846 3.062252 47 H 4.447404 8.528927 6.767663 3.934611 2.519287 48 H 3.117946 7.776372 5.645888 3.754783 2.484312 36 37 38 39 40 36 H 0.000000 37 H 2.310530 0.000000 38 H 4.712194 2.466759 0.000000 39 H 6.288633 4.957984 4.298053 0.000000 40 H 4.746661 4.295571 4.958527 2.481831 0.000000 41 H 8.268103 8.878483 10.191453 7.483579 5.564334 42 H 11.070723 12.229691 13.945376 11.700780 9.588177 43 H 9.646965 11.084100 13.086834 11.597306 9.272321 44 H 5.974341 7.008187 8.973463 8.263628 6.072349 45 H 4.831894 5.462967 7.271202 6.600406 4.534310 46 H 5.805668 6.869813 8.449504 6.364964 4.017867 47 H 5.382331 6.971619 8.871329 7.529906 5.132918 48 H 6.707444 8.108404 9.924963 8.082623 5.688982 41 42 43 44 45 41 H 0.000000 42 H 4.286386 0.000000 43 H 4.957091 2.531645 0.000000 44 H 4.465626 5.944921 4.490930 0.000000 45 H 4.551086 7.164179 6.059137 1.779409 0.000000 46 H 3.528135 6.488774 6.132274 4.754743 4.369834 47 H 4.902636 6.922536 6.028984 4.927269 4.843893 48 H 3.523051 5.195640 4.632413 4.445837 4.748101 46 47 48 46 H 0.000000 47 H 1.777173 0.000000 48 H 1.775144 1.773636 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2365907 0.0723254 0.0649672 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9811315158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.003928 0.001376 -0.001172 Rot= 1.000000 -0.000039 -0.000050 0.000091 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= 39945603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2430 2170. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3229 384. Error on total polarization charges = 0.00611 SCF Done: E(RM062X) = -1794.87278432 A.U. after 8 cycles NFock= 8 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 -0.000023171 -0.000033230 -0.000007782 2 9 0.000040581 -0.000027836 -0.000021401 3 9 0.000073504 -0.000018751 -0.000037031 4 8 0.000041482 -0.000049965 0.000031212 5 7 0.000115353 0.000131070 -0.000050828 6 7 -0.000026660 -0.000071643 0.000096743 7 7 0.000045849 0.000093213 -0.000066352 8 7 0.000058048 -0.000034609 -0.000019274 9 7 0.000006188 -0.000031407 0.000080771 10 6 -0.000139622 -0.000052777 -0.000023524 11 6 0.000012429 -0.000044555 -0.000018969 12 6 -0.000065020 -0.000056100 0.000028411 13 6 0.000004756 0.000071831 -0.000048139 14 6 -0.000103439 -0.000044443 -0.000025612 15 6 0.000052382 0.000009096 -0.000003413 16 6 -0.000004698 0.000063336 0.000013682 17 6 -0.000000126 0.000046285 -0.000009622 18 6 -0.000011144 -0.000014336 -0.000021071 19 6 0.000022354 0.000051764 -0.000146746 20 6 -0.000014904 -0.000006470 0.000003332 21 6 -0.000038496 0.000027410 0.000019169 22 6 0.000013105 -0.000018432 0.000054837 23 6 -0.000064419 0.000007127 0.000040955 24 6 0.000081651 -0.000037836 -0.000009714 25 6 0.000021235 -0.000002926 -0.000015981 26 6 -0.000009452 0.000028746 0.000049639 27 6 0.000010855 0.000025526 -0.000026447 28 6 -0.000049463 0.000012664 0.000065992 29 6 -0.000034571 -0.000002044 0.000011642 30 6 0.000000365 0.000011830 -0.000031505 31 6 -0.000014466 0.000008554 0.000051256 32 1 -0.000015556 0.000000566 -0.000001672 33 1 -0.000010636 0.000005533 0.000028142 34 1 0.000016589 -0.000005023 0.000012999 35 1 -0.000005546 -0.000044001 0.000010552 36 1 -0.000000185 0.000000229 0.000000488 37 1 0.000009469 -0.000015412 -0.000001876 38 1 -0.000013654 0.000004355 -0.000009894 39 1 -0.000005993 0.000005052 -0.000008483 40 1 0.000003017 -0.000001311 0.000007742 41 1 0.000006782 -0.000011878 -0.000010046 42 1 -0.000004046 0.000007823 -0.000006297 43 1 0.000010167 0.000000543 -0.000005711 44 1 0.000023409 -0.000008595 0.000032504 45 1 -0.000002708 0.000009973 -0.000014478 46 1 -0.000011870 -0.000015401 -0.000003539 47 1 0.000003261 0.000017733 -0.000001167 48 1 -0.000002989 0.000008719 0.000006509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146746 RMS 0.000039817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115132 RMS 0.000024779 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= -5.99D-07 DEPred=-9.46D-07 R= 6.33D-01 Trust test= 6.33D-01 RLast= 1.10D-02 DXMaxT set to 3.64D-01 ITU= 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00129 0.00301 0.00313 0.00754 0.00979 Eigenvalues --- 0.01087 0.01106 0.01245 0.01505 0.01605 Eigenvalues --- 0.01693 0.01746 0.01795 0.01908 0.02097 Eigenvalues --- 0.02104 0.02151 0.02157 0.02186 0.02186 Eigenvalues --- 0.02198 0.02204 0.02209 0.02212 0.02216 Eigenvalues --- 0.02232 0.02235 0.02244 0.02258 0.02266 Eigenvalues --- 0.02268 0.02364 0.02454 0.02525 0.02554 Eigenvalues --- 0.02879 0.03440 0.04446 0.04781 0.05009 Eigenvalues --- 0.05454 0.05595 0.05661 0.05672 0.05864 Eigenvalues --- 0.06990 0.07739 0.08013 0.09461 0.12687 Eigenvalues --- 0.15606 0.15971 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16016 0.16045 0.16064 0.16301 0.17400 Eigenvalues --- 0.18761 0.19048 0.20807 0.22033 0.22289 Eigenvalues --- 0.22702 0.23046 0.23411 0.23570 0.23721 Eigenvalues --- 0.24098 0.24592 0.24627 0.24786 0.24992 Eigenvalues --- 0.25001 0.25010 0.25197 0.25753 0.25896 Eigenvalues --- 0.26539 0.28252 0.29021 0.29341 0.30477 Eigenvalues --- 0.30841 0.33070 0.34447 0.34514 0.34536 Eigenvalues --- 0.34633 0.34678 0.34891 0.35073 0.35371 Eigenvalues --- 0.35457 0.35492 0.35524 0.35547 0.35596 Eigenvalues --- 0.35633 0.35754 0.35863 0.36053 0.37315 Eigenvalues --- 0.38724 0.39463 0.39850 0.41959 0.42533 Eigenvalues --- 0.43098 0.43312 0.45594 0.45791 0.46176 Eigenvalues --- 0.46726 0.46873 0.47031 0.47206 0.47439 Eigenvalues --- 0.47854 0.48124 0.48553 0.50254 0.52695 Eigenvalues --- 0.53090 0.53986 0.54136 0.56470 0.60033 Eigenvalues --- 0.64455 0.68381 1.29807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.57156440D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07233 0.30899 -0.19182 -0.28297 -0.00486 RFO-DIIS coefs: 0.04367 0.02779 0.03050 -0.00363 Iteration 1 RMS(Cart)= 0.00173279 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28089 0.00000 0.00004 -0.00005 -0.00000 3.28089 R2 3.24624 -0.00001 -0.00004 0.00001 -0.00003 3.24621 R3 2.56025 -0.00005 -0.00000 -0.00003 -0.00003 2.56021 R4 2.53472 0.00008 -0.00004 0.00007 0.00003 2.53475 R5 2.65154 0.00009 -0.00009 0.00012 0.00003 2.65158 R6 1.83869 0.00001 -0.00005 0.00004 -0.00001 1.83868 R7 2.54708 -0.00005 0.00015 -0.00020 -0.00004 2.54703 R8 2.54511 -0.00001 -0.00004 0.00007 0.00003 2.54514 R9 2.73510 0.00003 0.00013 -0.00006 0.00007 2.73517 R10 2.49311 -0.00002 0.00002 -0.00003 -0.00002 2.49310 R11 2.56908 0.00006 0.00001 0.00005 0.00006 2.56914 R12 2.49143 -0.00002 0.00017 -0.00018 -0.00001 2.49142 R13 2.45781 0.00004 0.00001 0.00003 0.00004 2.45784 R14 2.60995 0.00001 0.00007 -0.00005 0.00002 2.60997 R15 2.18734 0.00007 0.00002 0.00001 0.00003 2.18737 R16 2.04174 -0.00001 0.00006 -0.00007 -0.00001 2.04173 R17 2.04396 -0.00001 0.00001 -0.00002 -0.00002 2.04394 R18 2.92963 -0.00001 0.00024 -0.00017 0.00007 2.92970 R19 2.06291 -0.00003 -0.00005 -0.00001 -0.00006 2.06285 R20 2.06300 -0.00002 -0.00003 0.00000 -0.00002 2.06298 R21 2.94812 0.00006 0.00015 0.00001 0.00016 2.94828 R22 2.88018 -0.00002 0.00016 -0.00013 0.00003 2.88021 R23 2.90003 -0.00002 0.00000 -0.00004 -0.00004 2.89999 R24 2.84687 -0.00003 0.00012 -0.00016 -0.00004 2.84683 R25 2.06620 -0.00002 -0.00006 0.00000 -0.00006 2.06614 R26 2.06315 -0.00000 0.00000 -0.00001 -0.00000 2.06315 R27 2.06405 -0.00001 -0.00006 0.00001 -0.00004 2.06401 R28 2.06421 -0.00000 0.00004 -0.00003 0.00001 2.06422 R29 2.58291 0.00002 -0.00000 0.00003 0.00003 2.58293 R30 2.04032 0.00000 0.00004 -0.00002 0.00001 2.04033 R31 2.78611 0.00002 -0.00003 0.00005 0.00003 2.78614 R32 2.71873 -0.00003 -0.00010 0.00001 -0.00008 2.71865 R33 2.64647 0.00003 0.00012 -0.00003 0.00009 2.64655 R34 2.64520 0.00005 0.00015 -0.00005 0.00011 2.64531 R35 2.61880 0.00002 -0.00008 0.00007 -0.00001 2.61878 R36 2.05017 -0.00001 -0.00001 -0.00002 -0.00002 2.05015 R37 2.64476 0.00002 0.00015 -0.00006 0.00009 2.64485 R38 2.04865 -0.00001 0.00002 -0.00002 0.00000 2.04865 R39 2.64295 0.00002 0.00009 -0.00003 0.00005 2.64300 R40 2.62104 0.00001 -0.00008 0.00006 -0.00002 2.62102 R41 2.04878 -0.00001 0.00004 -0.00003 0.00001 2.04879 R42 2.04815 -0.00001 0.00000 -0.00001 -0.00001 2.04814 R43 2.63444 0.00002 0.00003 -0.00000 0.00002 2.63446 R44 2.63571 -0.00002 0.00001 -0.00002 -0.00001 2.63570 R45 2.62047 -0.00002 0.00006 -0.00005 0.00001 2.62048 R46 2.04528 0.00001 -0.00001 0.00002 0.00001 2.04529 R47 2.61864 0.00002 0.00005 -0.00000 0.00004 2.61869 R48 2.62914 -0.00002 -0.00003 -0.00000 -0.00003 2.62911 R49 2.04708 0.00001 0.00002 0.00000 0.00002 2.04710 R50 2.61634 0.00003 -0.00000 0.00002 0.00002 2.61636 R51 2.04784 -0.00001 0.00000 -0.00001 -0.00001 2.04783 A1 1.56159 -0.00002 0.00016 -0.00015 0.00000 1.56159 A2 1.87361 0.00003 -0.00023 0.00030 0.00007 1.87368 A3 1.91373 0.00008 -0.00032 0.00042 0.00009 1.91382 A4 2.10691 -0.00009 0.00024 -0.00037 -0.00013 2.10678 A5 2.26012 0.00001 0.00011 -0.00006 0.00004 2.26016 A6 1.78927 -0.00010 0.00065 -0.00075 -0.00011 1.78916 A7 1.78677 -0.00009 0.00050 -0.00057 -0.00007 1.78670 A8 1.95564 -0.00003 -0.00003 -0.00006 -0.00009 1.95555 A9 2.00801 0.00010 -0.00071 0.00082 0.00011 2.00811 A10 2.12370 -0.00005 0.00036 -0.00043 -0.00007 2.12363 A11 2.15146 -0.00005 0.00035 -0.00039 -0.00003 2.15143 A12 1.92696 0.00000 -0.00010 0.00008 -0.00002 1.92694 A13 2.14279 -0.00001 -0.00010 0.00004 -0.00006 2.14273 A14 2.21342 0.00001 0.00020 -0.00013 0.00008 2.21350 A15 1.94516 -0.00008 0.00007 -0.00019 -0.00012 1.94504 A16 1.90644 0.00001 0.00020 -0.00013 0.00007 1.90651 A17 1.85670 0.00003 0.00007 -0.00000 0.00007 1.85678 A18 1.92972 0.00004 0.00000 0.00013 0.00014 1.92986 A19 1.91867 0.00002 -0.00012 0.00007 -0.00005 1.91862 A20 1.90544 -0.00002 -0.00023 0.00011 -0.00012 1.90532 A21 1.91545 0.00000 0.00006 -0.00011 -0.00005 1.91540 A22 1.93119 -0.00002 0.00002 -0.00004 -0.00003 1.93116 A23 1.86492 0.00001 0.00002 0.00006 0.00008 1.86499 A24 1.92132 0.00001 -0.00000 0.00001 0.00001 1.92133 A25 1.90486 -0.00004 0.00003 -0.00007 -0.00003 1.90482 A26 1.92519 0.00002 -0.00013 0.00015 0.00003 1.92521 A27 1.93668 0.00000 -0.00010 0.00005 -0.00005 1.93663 A28 1.92896 -0.00006 0.00012 -0.00042 -0.00030 1.92866 A29 1.88682 0.00003 -0.00008 0.00024 0.00016 1.88698 A30 1.91058 0.00005 0.00024 -0.00002 0.00022 1.91080 A31 1.91091 -0.00002 -0.00012 0.00010 -0.00002 1.91088 A32 1.88907 -0.00000 -0.00006 0.00006 0.00000 1.88908 A33 1.91499 0.00003 -0.00007 0.00017 0.00009 1.91509 A34 1.92648 -0.00002 -0.00004 -0.00007 -0.00011 1.92637 A35 1.92832 -0.00002 0.00007 -0.00009 -0.00003 1.92829 A36 1.90103 -0.00000 0.00000 -0.00001 -0.00001 1.90102 A37 1.89773 0.00000 0.00004 0.00003 0.00006 1.89780 A38 1.89475 0.00001 0.00001 -0.00001 -0.00001 1.89474 A39 1.98732 0.00003 -0.00010 0.00016 0.00005 1.98737 A40 2.13235 -0.00000 0.00013 0.00000 0.00013 2.13249 A41 2.16332 -0.00002 -0.00002 -0.00015 -0.00018 2.16314 A42 1.92613 0.00002 -0.00018 0.00015 -0.00002 1.92611 A43 2.11159 -0.00001 0.00009 -0.00009 0.00000 2.11159 A44 2.24517 -0.00001 0.00008 -0.00007 0.00001 2.24519 A45 1.99401 0.00000 0.00016 -0.00010 0.00006 1.99407 A46 2.08465 0.00000 -0.00008 0.00005 -0.00003 2.08461 A47 2.20443 -0.00000 -0.00008 0.00005 -0.00003 2.20440 A48 2.11153 0.00000 -0.00004 0.00003 -0.00000 2.11153 A49 2.09060 -0.00001 -0.00006 0.00001 -0.00005 2.09055 A50 2.08105 0.00001 0.00010 -0.00005 0.00005 2.08110 A51 2.10566 -0.00001 -0.00007 0.00003 -0.00004 2.10562 A52 2.09684 0.00001 0.00010 -0.00003 0.00007 2.09690 A53 2.08051 -0.00000 -0.00003 0.00000 -0.00002 2.08049 A54 2.08756 -0.00002 -0.00005 0.00000 -0.00005 2.08751 A55 2.10450 -0.00001 -0.00006 0.00001 -0.00005 2.10445 A56 2.09109 0.00002 0.00011 -0.00001 0.00010 2.09118 A57 2.09066 0.00001 -0.00005 0.00002 -0.00003 2.09063 A58 2.09340 -0.00005 -0.00008 -0.00001 -0.00009 2.09331 A59 2.09912 0.00004 0.00013 -0.00001 0.00012 2.09924 A60 2.08864 -0.00003 -0.00008 -0.00001 -0.00009 2.08855 A61 2.09096 0.00003 0.00011 -0.00001 0.00010 2.09106 A62 2.10358 0.00000 -0.00003 0.00002 -0.00001 2.10356 A63 2.10427 0.00001 -0.00003 0.00003 0.00001 2.10428 A64 2.08212 -0.00000 0.00008 -0.00006 0.00002 2.08214 A65 2.09677 -0.00001 -0.00005 0.00003 -0.00003 2.09675 A66 2.10510 0.00003 0.00010 -0.00003 0.00007 2.10516 A67 2.13011 -0.00002 -0.00003 0.00000 -0.00003 2.13008 A68 2.04744 -0.00001 -0.00006 0.00003 -0.00003 2.04741 A69 2.08819 0.00000 0.00004 -0.00002 0.00003 2.08822 A70 2.09338 0.00001 -0.00006 0.00005 -0.00001 2.09337 A71 2.10157 -0.00001 0.00002 -0.00004 -0.00002 2.10155 A72 2.07009 -0.00001 0.00003 -0.00003 -0.00000 2.07009 A73 2.07326 0.00001 0.00003 0.00001 0.00004 2.07330 A74 2.13983 -0.00000 -0.00006 0.00002 -0.00004 2.13979 A75 2.06369 0.00000 0.00004 -0.00001 0.00003 2.06372 A76 2.09470 0.00000 -0.00004 0.00003 -0.00001 2.09468 A77 2.12480 -0.00001 0.00000 -0.00002 -0.00002 2.12478 A78 2.07849 -0.00001 -0.00002 -0.00000 -0.00003 2.07847 A79 2.12518 -0.00001 0.00002 -0.00003 -0.00001 2.12517 A80 2.07951 0.00001 0.00001 0.00003 0.00004 2.07954 A81 2.07978 -0.00002 -0.00004 0.00000 -0.00004 2.07973 A82 2.05462 0.00001 -0.00002 0.00002 0.00000 2.05462 A83 2.14872 0.00001 0.00006 -0.00002 0.00004 2.14876 A84 3.14161 -0.00012 -0.00077 -0.00088 -0.00165 3.13996 A85 3.14291 0.00003 -0.00041 0.00175 0.00133 3.14425 D1 -0.00128 0.00002 0.00040 -0.00006 0.00034 -0.00094 D2 3.11996 0.00002 0.00057 0.00021 0.00077 3.12074 D3 0.00790 -0.00002 -0.00031 -0.00007 -0.00038 0.00752 D4 -3.10991 -0.00001 -0.00006 -0.00003 -0.00009 -3.11000 D5 1.17933 0.00001 0.00062 0.00010 0.00072 1.18005 D6 -0.94439 0.00000 0.00057 0.00019 0.00076 -0.94363 D7 -3.04066 -0.00002 0.00070 -0.00001 0.00069 -3.03997 D8 0.00768 -0.00000 -0.00022 0.00018 -0.00004 0.00764 D9 3.08119 -0.00001 0.00013 -0.00010 0.00003 3.08122 D10 -0.00955 0.00000 0.00019 -0.00018 0.00001 -0.00954 D11 3.13729 0.00001 0.00013 0.00003 0.00016 3.13744 D12 -3.07528 0.00001 -0.00021 0.00014 -0.00006 -3.07534 D13 0.07156 0.00002 -0.00027 0.00035 0.00009 0.07164 D14 -1.58469 -0.00000 -0.00027 0.00002 -0.00026 -1.58495 D15 2.56109 -0.00000 -0.00046 0.00006 -0.00040 2.56069 D16 0.50654 -0.00000 -0.00034 -0.00000 -0.00034 0.50620 D17 1.47378 -0.00001 0.00014 -0.00031 -0.00017 1.47361 D18 -0.66363 -0.00001 -0.00005 -0.00026 -0.00031 -0.66394 D19 -2.71818 -0.00001 0.00007 -0.00033 -0.00025 -2.71843 D20 -0.00361 0.00001 0.00019 -0.00013 0.00006 -0.00355 D21 3.13138 0.00000 0.00001 0.00004 0.00004 3.13143 D22 -0.00186 -0.00001 -0.00008 0.00003 -0.00005 -0.00191 D23 -3.13674 -0.00000 0.00010 -0.00014 -0.00004 -3.13678 D24 0.00674 0.00000 -0.00006 0.00009 0.00003 0.00676 D25 -3.14036 -0.00001 -0.00000 -0.00013 -0.00013 -3.14050 D26 -0.00572 -0.00002 -0.00038 0.00017 -0.00020 -0.00593 D27 -3.12656 -0.00001 -0.00054 -0.00010 -0.00065 -3.12721 D28 0.01219 -0.00000 0.00013 -0.00023 -0.00010 0.01209 D29 3.13939 0.00000 0.00006 -0.00004 0.00002 3.13941 D30 0.92489 0.00002 0.00118 -0.00001 0.00117 0.92606 D31 3.05450 0.00000 0.00124 -0.00013 0.00111 3.05561 D32 -1.11338 0.00002 0.00110 0.00002 0.00113 -1.11225 D33 3.04885 -0.00000 0.00148 -0.00021 0.00127 3.05012 D34 -1.10473 -0.00001 0.00154 -0.00033 0.00121 -1.10352 D35 1.01058 0.00000 0.00141 -0.00018 0.00123 1.01181 D36 -1.12931 0.00001 0.00112 0.00006 0.00118 -1.12813 D37 1.00030 0.00000 0.00118 -0.00006 0.00112 1.00142 D38 3.11561 0.00002 0.00105 0.00009 0.00114 3.11675 D39 -0.99971 -0.00001 0.00026 0.00012 0.00038 -0.99933 D40 1.12322 0.00001 0.00057 -0.00016 0.00042 1.12364 D41 -3.09542 -0.00001 0.00052 -0.00018 0.00034 -3.09507 D42 -3.11997 -0.00002 0.00018 0.00029 0.00046 -3.11951 D43 -0.99704 0.00000 0.00049 0.00001 0.00050 -0.99654 D44 1.06751 -0.00001 0.00044 -0.00002 0.00042 1.06793 D45 1.06010 0.00000 0.00022 0.00026 0.00048 1.06059 D46 -3.10015 0.00003 0.00053 -0.00002 0.00052 -3.09963 D47 -1.03560 0.00001 0.00048 -0.00004 0.00044 -1.03516 D48 -0.02964 0.00000 0.00034 0.00005 0.00039 -0.02926 D49 -3.13496 0.00000 0.00001 0.00020 0.00021 -3.13475 D50 2.04046 -0.00000 0.00044 -0.00009 0.00035 2.04081 D51 -1.06485 -0.00000 0.00011 0.00006 0.00017 -1.06468 D52 -2.12977 0.00001 0.00038 -0.00002 0.00036 -2.12941 D53 1.04810 0.00001 0.00005 0.00013 0.00017 1.04828 D54 1.00873 -0.00001 0.00043 0.00014 0.00057 1.00929 D55 3.10385 -0.00001 0.00036 0.00018 0.00055 3.10440 D56 -1.08347 -0.00003 0.00039 0.00006 0.00045 -1.08302 D57 -1.12493 0.00003 0.00018 0.00065 0.00083 -1.12410 D58 0.97020 0.00003 0.00012 0.00069 0.00081 0.97101 D59 3.06606 0.00001 0.00014 0.00057 0.00071 3.06677 D60 3.09003 0.00001 0.00019 0.00053 0.00072 3.09075 D61 -1.09802 0.00001 0.00012 0.00057 0.00069 -1.09733 D62 0.99784 -0.00000 0.00015 0.00044 0.00059 0.99843 D63 2.35854 -0.00000 -0.00205 -0.00009 -0.00215 2.35639 D64 -0.80548 -0.00000 -0.00187 0.00020 -0.00167 -0.80715 D65 -1.78638 -0.00001 -0.00194 -0.00032 -0.00226 -1.78864 D66 1.33279 -0.00001 -0.00176 -0.00002 -0.00179 1.33100 D67 0.29536 -0.00001 -0.00199 -0.00018 -0.00217 0.29319 D68 -2.86866 -0.00001 -0.00181 0.00012 -0.00169 -2.87035 D69 -0.01292 0.00002 0.00018 0.00018 0.00036 -0.01256 D70 -3.13896 0.00001 0.00025 -0.00002 0.00023 -3.13873 D71 3.10257 0.00000 -0.00010 0.00014 0.00004 3.10261 D72 -0.02347 -0.00000 -0.00003 -0.00006 -0.00009 -0.02356 D73 2.85342 -0.00000 0.00027 -0.00007 0.00020 2.85362 D74 -0.29048 -0.00000 0.00022 0.00002 0.00024 -0.29024 D75 -0.30446 0.00000 0.00020 0.00014 0.00034 -0.30412 D76 2.83483 0.00001 0.00015 0.00024 0.00038 2.83521 D77 3.12659 0.00000 -0.00008 0.00010 0.00002 3.12661 D78 -0.03546 0.00000 0.00004 0.00008 0.00013 -0.03533 D79 -0.01271 0.00000 -0.00003 0.00001 -0.00002 -0.01273 D80 3.10843 0.00000 0.00010 -0.00001 0.00009 3.10851 D81 -3.12999 -0.00000 0.00004 -0.00009 -0.00004 -3.13004 D82 0.00464 -0.00000 -0.00002 -0.00004 -0.00005 0.00459 D83 0.00934 -0.00000 -0.00001 0.00001 -0.00000 0.00933 D84 -3.13921 0.00000 -0.00007 0.00006 -0.00001 -3.13923 D85 0.00698 0.00000 0.00003 0.00002 0.00004 0.00702 D86 3.13872 0.00000 0.00010 -0.00006 0.00004 3.13876 D87 -3.11435 -0.00000 -0.00010 0.00004 -0.00006 -3.11441 D88 0.01739 -0.00000 -0.00003 -0.00004 -0.00006 0.01733 D89 3.14026 -0.00000 0.00009 -0.00016 -0.00007 3.14019 D90 0.00223 -0.00000 0.00001 -0.00006 -0.00005 0.00217 D91 0.00844 -0.00000 0.00002 -0.00008 -0.00007 0.00837 D92 -3.12960 -0.00000 -0.00006 0.00001 -0.00005 -3.12964 D93 3.13961 0.00000 -0.00012 0.00017 0.00005 3.13966 D94 0.00081 0.00000 -0.00002 0.00008 0.00005 0.00086 D95 -0.00555 0.00000 -0.00004 0.00008 0.00003 -0.00552 D96 3.13884 0.00000 0.00005 -0.00002 0.00003 3.13887 D97 -0.00030 -0.00000 0.00005 -0.00005 -0.00000 -0.00031 D98 -3.13488 -0.00000 0.00010 -0.00010 0.00001 -3.13488 D99 3.13847 0.00000 -0.00005 0.00005 -0.00001 3.13847 D100 0.00390 -0.00000 0.00001 -0.00000 0.00000 0.00390 D101 -3.10764 -0.00000 -0.00006 -0.00004 -0.00010 -3.10774 D102 0.02426 0.00000 -0.00004 0.00009 0.00005 0.02431 D103 -0.00065 -0.00000 0.00026 -0.00019 0.00007 -0.00058 D104 3.13125 0.00001 0.00027 -0.00005 0.00022 3.13147 D105 -0.02322 -0.00000 0.00027 -0.00019 0.00008 -0.02314 D106 3.10527 0.00000 -0.00006 0.00013 0.00007 3.10534 D107 -3.12967 -0.00000 -0.00005 -0.00004 -0.00010 -3.12977 D108 -0.00118 0.00000 -0.00038 0.00027 -0.00011 -0.00129 D109 3.14148 0.00000 -0.00013 0.00014 0.00001 3.14149 D110 0.00214 -0.00000 0.00004 -0.00006 -0.00002 0.00212 D111 0.00963 -0.00001 -0.00014 -0.00000 -0.00014 0.00948 D112 -3.12971 -0.00001 0.00003 -0.00020 -0.00017 -3.12988 D113 -3.14108 0.00000 -0.00006 0.00003 -0.00003 -3.14111 D114 -0.00090 -0.00000 0.00010 -0.00012 -0.00002 -0.00093 D115 -0.00174 0.00000 -0.00024 0.00023 -0.00001 -0.00175 D116 3.13844 0.00000 -0.00008 0.00008 0.00000 3.13844 D117 -0.00011 -0.00000 0.00012 -0.00015 -0.00002 -0.00013 D118 3.14053 -0.00000 0.00011 -0.00012 -0.00001 3.14053 D119 -3.14025 -0.00000 -0.00004 0.00001 -0.00003 -3.14028 D120 0.00039 0.00000 -0.00005 0.00003 -0.00002 0.00037 D121 3.13024 0.00001 -0.00013 0.00021 0.00007 3.13031 D122 0.00158 0.00000 0.00019 -0.00011 0.00008 0.00166 D123 -0.01042 0.00001 -0.00013 0.00018 0.00006 -0.01037 D124 -3.13909 -0.00000 0.00020 -0.00013 0.00007 -3.13902 Item Value Threshold Converged? Maximum Force 0.000115 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.008189 0.000006 NO RMS Displacement 0.001733 0.000004 NO Predicted change in Energy=-4.298402D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964858 7.929501 6.650585 2 9 0 -2.032269 10.793760 2.893448 3 9 0 2.329634 9.568135 -0.073836 4 8 0 1.107040 8.409721 4.415962 5 7 0 1.141483 11.151835 5.064322 6 7 0 2.170866 10.874523 5.889015 7 7 0 2.739076 12.509215 4.435398 8 7 0 -0.478999 7.357054 6.488800 9 7 0 3.707556 4.244296 12.057664 10 6 0 3.101901 11.713022 5.475956 11 6 0 1.500635 12.122002 4.201924 12 6 0 -0.085488 10.386925 5.130577 13 6 0 -0.046932 9.169565 4.171372 14 6 0 -1.328386 8.299464 4.358211 15 6 0 -1.296295 7.070590 3.439591 16 6 0 -1.458411 7.852444 5.790951 17 6 0 -2.196534 7.245607 8.026400 18 6 0 -0.874978 7.012955 7.766429 19 6 0 2.936969 4.716564 11.334490 20 6 0 0.108797 6.431757 8.698165 21 6 0 -0.141573 6.386986 10.075372 22 6 0 0.780311 5.823110 10.942905 23 6 0 1.976451 5.301269 10.437141 24 6 0 2.242655 5.350056 9.064959 25 6 0 1.311646 5.912949 8.204668 26 6 0 0.048772 9.668487 2.734388 27 6 0 1.163345 9.370113 1.951954 28 6 0 1.248007 9.868081 0.660523 29 6 0 0.261378 10.664309 0.101160 30 6 0 -0.855266 10.968788 0.873176 31 6 0 -0.939335 10.469063 2.161624 32 1 0 4.074475 11.756574 5.944513 33 1 0 0.833814 12.505820 3.441723 34 1 0 1.010234 8.010729 5.298085 35 1 0 -2.196968 8.916229 4.112063 36 1 0 -2.753699 7.035194 8.926979 37 1 0 -1.055131 6.812413 10.477135 38 1 0 0.586560 5.791378 12.009077 39 1 0 3.172781 4.945827 8.681694 40 1 0 1.507366 5.949103 7.139270 41 1 0 1.960220 8.760068 2.357237 42 1 0 0.372009 11.033240 -0.911332 43 1 0 -1.660088 11.587063 0.493268 44 1 0 -0.928406 11.037748 4.890699 45 1 0 -0.179522 10.044442 6.162871 46 1 0 -0.402582 6.478765 3.646912 47 1 0 -2.178989 6.448967 3.605124 48 1 0 -1.278632 7.377307 2.391348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815577 0.000000 3 F 8.714046 5.416006 0.000000 4 O 4.669530 4.225749 4.795305 0.000000 5 N 5.455429 3.861815 5.506403 2.817933 0.000000 6 N 5.968987 5.162004 6.106345 3.062166 1.347832 7 N 7.643017 5.299635 5.399146 4.412456 2.188682 8 N 2.556045 5.210581 7.472984 2.814300 4.365256 9 N 9.345499 12.642149 13.319731 9.083449 10.159019 10 C 7.245713 5.820146 5.999760 4.001857 2.080292 11 C 6.596487 3.994715 5.048921 3.739220 1.346828 12 C 4.079232 2.993362 5.795614 2.417051 1.447389 13 C 4.024743 2.865774 4.881466 1.403153 2.477717 14 C 2.840756 2.976994 5.885038 2.438605 3.838602 15 C 3.719182 3.834309 5.632873 2.919348 5.023850 16 C 1.736172 4.168474 7.189479 2.963561 4.263029 17 C 1.717818 6.242080 9.565257 5.030310 5.930841 18 C 2.540229 6.275329 8.846933 4.135816 5.338335 19 C 8.191062 11.527221 12.411950 8.053202 9.162504 20 C 3.985370 7.570071 9.576898 4.821419 6.045692 21 C 4.698878 8.635648 10.919386 6.138355 7.032826 22 C 6.073482 9.869738 11.738577 7.028391 7.942512 23 C 6.757377 10.156013 11.349516 6.831759 7.987082 24 C 6.292927 9.273426 10.065651 5.680171 7.132904 25 C 4.976961 7.950669 9.106608 4.542028 6.110372 26 C 5.238573 2.371133 3.619188 2.352045 2.970341 27 C 6.418299 3.622862 2.345904 2.645158 3.586341 28 C 7.575432 4.074683 1.341331 4.031130 4.588334 29 C 7.796329 3.615861 2.347318 4.941238 5.064113 30 C 6.860474 2.344668 3.605863 4.790700 4.646096 31 C 5.541019 1.354806 4.061417 3.675675 3.636157 32 H 8.043460 6.894079 6.637338 4.726898 3.121360 33 H 6.757914 3.383221 4.819400 4.219221 2.135594 34 H 4.199669 4.773297 5.746639 0.972988 3.152525 35 H 2.829732 2.244386 6.199746 3.356393 4.129163 36 H 2.454860 7.144982 10.642872 6.094579 6.858519 37 H 4.420116 8.620802 11.418126 6.630549 7.276966 38 H 6.774775 10.722722 12.778848 8.048726 8.790452 39 H 7.120276 9.736254 9.936595 5.870461 7.464991 40 H 4.915443 7.350287 8.111869 3.692060 5.613172 41 H 6.586279 4.512581 2.588350 2.255883 3.703942 42 H 8.828956 4.507134 2.584613 5.983576 6.026159 43 H 7.279611 2.555135 4.507278 5.756738 5.378917 44 H 4.111634 2.295007 6.117286 3.357818 2.080289 45 H 3.531139 3.831876 6.739379 2.716476 2.044060 46 H 4.206179 4.673624 5.554563 2.568849 5.121598 47 H 3.476263 4.405137 6.602395 3.911521 5.939003 48 H 4.614042 3.534434 4.888398 3.294902 5.220039 6 7 8 9 10 6 N 0.000000 7 N 2.260107 0.000000 8 N 4.444561 6.412272 0.000000 9 N 9.185508 11.284759 7.630776 0.000000 10 C 1.319289 1.359532 5.729150 9.973343 0.000000 11 C 2.202655 1.318400 5.643890 11.342020 2.086738 12 C 2.429838 3.600771 3.343612 10.005179 3.469477 13 C 3.282653 4.357156 2.973610 10.027366 4.252795 14 C 4.606415 5.854247 2.479719 10.054187 5.703436 15 C 5.700070 6.845034 3.169812 10.358457 6.711415 16 C 4.723794 6.414198 1.300635 8.886936 5.983288 17 C 6.067259 8.059846 2.307934 7.753530 7.384848 18 C 5.264367 7.373332 1.381137 6.861471 6.569053 19 C 8.255941 10.409709 6.490126 1.157507 9.126886 20 C 5.646381 7.875598 2.466368 5.387234 6.872631 21 C 6.558274 8.808470 3.730735 4.830776 7.748640 22 C 7.279576 9.533541 4.876258 3.507720 8.364710 23 C 7.196138 9.410473 5.083786 2.596153 8.184777 24 C 6.372716 8.540072 4.251121 3.510687 7.355718 25 C 5.542357 7.730179 2.869852 4.834291 6.655203 26 C 3.988669 4.266251 4.440369 11.389997 4.584530 27 C 4.333451 4.301671 5.228066 11.613457 4.654654 28 C 5.403862 4.842370 6.576977 12.944928 5.479883 29 C 6.098327 5.322432 7.231047 14.001811 6.169019 30 C 5.858754 5.289766 6.687409 13.825010 6.115442 31 C 4.871467 4.781525 5.349856 12.580657 5.372506 32 H 2.098767 2.151090 6.355010 9.692243 1.080436 33 H 3.230801 2.148819 6.125190 12.277851 3.148151 34 H 3.146042 4.895865 2.015666 8.194723 4.256017 35 H 5.105923 6.113806 3.321344 10.946366 6.144938 36 H 6.944135 8.961573 3.350010 7.703124 8.251041 37 H 6.925218 9.129740 4.066371 5.637063 8.143014 38 H 8.111938 10.350037 5.836112 3.483739 9.169213 39 H 6.629655 8.684697 4.894721 3.489313 7.488438 40 H 5.124757 7.201604 2.520135 5.651354 6.207409 41 H 4.121741 4.356772 4.998805 10.841756 4.444072 42 H 7.036035 6.030673 8.306655 15.013677 6.979388 43 H 6.655675 5.978578 7.431982 14.712685 6.893445 44 H 3.260179 3.977806 4.037747 10.909103 4.128184 45 H 2.507659 4.192551 2.723595 9.137815 3.744829 46 H 5.565280 6.845293 2.975493 9.624283 6.559287 47 H 6.612333 7.848778 3.468454 10.533633 7.687528 48 H 6.030194 6.830564 4.174799 11.318812 6.892192 11 12 13 14 15 11 C 0.000000 12 C 2.527583 0.000000 13 C 3.333584 1.550331 0.000000 14 C 4.758107 2.549282 1.560163 0.000000 15 C 5.824152 3.914533 2.549923 1.534609 0.000000 16 C 5.432319 2.957128 2.519944 1.506479 2.483238 17 C 7.216295 4.765521 4.814940 3.914065 4.677593 18 C 6.667203 4.353698 4.273297 3.671054 4.347684 19 C 10.381573 8.931784 8.946683 8.927424 9.262364 20 C 7.384598 5.329989 5.292608 4.938525 5.480419 21 C 8.371658 6.360319 6.527551 6.144268 6.770102 22 C 9.253958 7.440509 7.598470 7.344190 7.884682 23 C 9.253471 7.633813 7.636600 7.540856 7.925091 24 C 8.370123 6.802181 6.616499 6.603395 6.865069 25 C 7.389859 5.605219 5.358989 5.240273 5.554048 26 C 3.206447 2.505174 1.524141 2.531322 3.009251 27 C 3.570577 3.563303 2.535903 3.625615 3.681128 28 C 4.205414 4.693483 3.806685 4.771924 4.692830 29 C 4.525140 5.048989 4.346946 5.122726 5.146483 30 C 4.238011 4.365385 3.843007 4.415269 4.687957 31 C 3.584479 3.090385 2.554244 3.111834 3.648320 32 H 3.129665 4.454629 5.179058 6.607486 7.555015 33 H 1.081606 2.861304 3.526853 4.817519 5.837730 34 H 4.283063 2.622017 1.931316 2.536903 3.107722 35 H 4.894622 2.767429 2.165722 1.093353 2.160975 36 H 8.142550 5.724169 5.873493 4.950104 5.677737 37 H 8.608249 6.504077 6.807002 6.302953 7.046405 38 H 10.092768 8.299666 8.558217 8.276066 8.866657 39 H 8.623335 7.268583 6.967748 7.085188 7.208807 40 H 6.836135 5.125065 4.647111 4.615190 4.775549 41 H 3.862213 3.810905 2.736317 3.876981 3.825012 42 H 5.348326 6.093577 5.429794 6.175188 6.116892 43 H 4.902087 5.042254 4.687752 5.084891 5.404785 44 H 2.747774 1.091615 2.187358 2.818106 4.240212 45 H 3.314286 1.091681 2.179233 2.760731 4.184164 46 H 5.981337 4.192317 2.764407 2.162870 1.091770 47 H 6.788161 4.713519 3.502564 2.171406 1.092229 48 H 5.789184 4.240846 2.810296 2.172879 1.092338 16 17 18 19 20 16 C 0.000000 17 C 2.431112 0.000000 18 C 2.224331 1.366829 0.000000 19 C 7.738471 6.610020 5.703982 0.000000 20 C 3.595328 2.535384 1.474360 4.229734 0.000000 21 C 4.715707 3.026282 2.502187 3.721976 1.400496 22 C 5.972663 4.403533 3.774349 2.455393 2.420793 23 C 6.316158 5.196723 4.265351 1.438649 2.791088 24 C 5.538859 4.937420 3.764445 2.456452 2.420323 25 C 4.154622 3.757004 2.486643 3.724083 1.399838 26 C 3.861631 6.238360 5.764252 10.335617 6.785769 27 C 4.890279 7.259560 6.596899 10.622299 7.433530 28 C 6.140748 8.543908 7.946868 11.971812 8.815316 29 C 6.575560 8.974312 8.566215 12.989309 9.583646 30 C 5.853195 8.174943 7.947700 12.763637 9.096401 31 C 4.504237 6.809318 6.585033 11.500367 7.754017 32 H 6.773377 8.000540 7.093545 8.939100 7.187689 33 H 5.694478 7.607372 7.196847 11.286786 8.065362 34 H 2.522336 4.279308 3.262254 7.141570 3.855682 35 H 2.120323 4.255938 4.327181 9.806016 5.702761 36 H 3.490034 1.079699 2.208385 6.599687 2.934345 37 H 4.817117 2.737984 2.724077 4.589608 2.159713 38 H 6.862578 5.071697 4.650635 2.671088 3.405948 39 H 6.184881 5.877749 4.636279 2.673106 3.405327 40 H 3.773129 4.023281 2.683407 4.600303 2.149209 41 H 4.929626 7.191078 6.352173 9.894192 7.004010 42 H 7.641237 10.041246 9.644750 14.015690 10.657642 43 H 6.484867 8.711148 8.627730 13.633370 9.850201 44 H 3.352241 5.081447 4.946881 9.819416 6.065289 45 H 2.564905 3.921041 3.499281 8.052605 4.422933 46 H 2.756569 4.794395 4.180782 8.564859 5.077290 47 H 2.695704 4.492507 4.397157 9.429599 5.583308 48 H 3.437351 5.710841 5.402517 10.238684 6.526482 21 22 23 24 25 21 C 0.000000 22 C 1.385799 0.000000 23 C 2.407423 1.399595 0.000000 24 C 2.789391 2.426707 1.398616 0.000000 25 C 2.415800 2.790757 2.408330 1.386985 0.000000 26 C 8.043291 9.094054 9.062060 7.971079 6.754471 27 C 8.751673 9.672908 9.445371 8.241396 7.146356 28 C 10.133525 11.059290 10.815205 9.593561 8.518289 29 C 10.860146 11.884861 11.770139 10.607376 9.452266 30 C 10.304498 11.425959 11.472088 10.405411 9.165576 31 C 8.940200 10.082309 10.182931 9.164351 7.895788 32 H 7.979445 8.428608 8.139802 7.357733 6.847589 33 H 9.077269 10.046353 10.106782 9.209266 8.147387 34 H 5.175488 6.058262 5.889367 4.773613 3.597187 35 H 6.795791 8.067960 8.395950 7.547120 6.170857 36 H 2.926121 4.245273 5.259412 5.274684 4.278808 37 H 1.084891 2.136472 3.387572 3.874031 3.402172 38 H 2.150381 1.084098 2.154759 3.406647 3.874797 39 H 3.873528 3.406847 2.153865 1.084171 2.150977 40 H 3.395797 3.874547 3.393476 2.146575 1.083829 41 H 8.343779 9.150497 8.789106 7.530039 6.535991 42 H 11.939812 12.955118 12.814739 11.632896 10.497702 43 H 11.007425 12.180871 12.313254 11.296263 10.024593 44 H 7.009246 8.169538 8.491667 7.734980 6.501060 45 H 5.355940 6.449004 6.739087 6.027132 4.843733 46 H 6.434411 7.420285 7.290644 6.134044 4.902230 47 H 6.783732 7.936761 8.078449 7.111142 5.798936 48 H 7.830573 8.932184 8.924141 7.813213 6.530588 26 27 28 29 30 26 C 0.000000 27 C 1.394096 0.000000 28 C 2.403938 1.386699 0.000000 29 C 2.823252 2.431856 1.385749 0.000000 30 C 2.443804 2.791830 2.383387 1.391263 0.000000 31 C 1.394753 2.381788 2.720101 2.392770 1.384518 32 H 5.556194 5.487294 6.282983 7.062402 7.116277 33 H 3.027717 3.487213 3.855423 3.857227 3.436988 34 H 3.200799 3.614963 5.001327 5.883052 5.640037 35 H 2.739932 4.020421 4.968601 5.018624 4.062456 36 H 7.289462 8.333430 9.611097 10.007809 9.161929 37 H 8.326217 9.172904 10.536006 11.145903 10.466681 38 H 10.066829 10.690451 12.076700 12.870496 12.364979 39 H 8.211784 8.300695 9.605859 10.714610 10.652425 40 H 5.946789 6.223336 7.576267 8.562748 8.369182 41 H 2.149674 1.082321 2.147971 3.406182 3.873995 42 H 3.906188 3.404498 2.143757 1.083277 2.166755 43 H 3.409363 3.874843 3.382290 2.167315 1.083666 44 H 2.734855 3.973997 4.898906 4.949215 4.018780 45 H 3.456581 4.470998 5.687246 6.109252 5.412200 46 H 3.348245 3.699311 4.809410 5.525575 5.297060 47 H 4.010787 4.736799 5.666155 6.000188 5.444682 48 H 2.670054 3.182389 3.947609 4.291966 3.922094 31 32 33 34 35 31 C 0.000000 32 H 6.411414 0.000000 33 H 2.988493 4.162597 0.000000 34 H 4.436396 4.882499 4.866522 0.000000 35 H 2.792337 7.124355 4.745541 3.537333 0.000000 36 H 7.800858 8.821026 8.537331 5.318621 5.199197 37 H 9.084724 8.444066 9.245540 5.703004 6.800292 38 H 11.008243 9.193913 10.887810 7.081132 8.937312 39 H 9.482982 7.395369 9.491130 5.051638 8.091960 40 H 7.154952 6.460977 7.557517 2.808453 5.629379 41 H 3.371401 5.130075 4.059009 3.180026 4.515087 42 H 3.388359 7.825220 4.618532 6.935399 6.026265 43 H 2.133734 7.913913 3.969514 6.557976 4.529600 44 H 2.787718 5.162950 2.712967 3.617614 2.591595 45 H 4.094825 4.590813 3.806557 2.509852 3.090108 46 H 4.291463 7.292343 6.155986 2.658822 3.062256 47 H 4.447651 8.529316 6.766768 3.934001 2.518867 48 H 3.118790 7.775521 5.645118 3.753566 2.484448 36 37 38 39 40 36 H 0.000000 37 H 2.310357 0.000000 38 H 4.712085 2.466680 0.000000 39 H 6.288783 4.958123 4.298252 0.000000 40 H 4.746806 4.295699 4.958606 2.481782 0.000000 41 H 8.267873 8.877975 10.191078 7.484483 5.565469 42 H 11.070084 12.229034 13.944895 11.701583 9.589039 43 H 9.645878 11.083359 13.086300 11.597972 9.273009 44 H 5.970233 7.005553 8.971667 8.264555 6.073168 45 H 4.829312 5.461280 7.270045 6.601384 4.535498 46 H 5.806588 6.869431 8.448473 6.362558 4.015595 47 H 5.384802 6.972781 8.871702 7.528109 5.131205 48 H 6.708751 8.108576 9.924456 8.080571 5.687207 41 42 43 44 45 41 H 0.000000 42 H 4.286405 0.000000 43 H 4.957107 2.531608 0.000000 44 H 4.466588 5.945979 4.491604 0.000000 45 H 4.550929 7.164234 6.059385 1.779299 0.000000 46 H 3.528517 6.490055 6.133637 4.754768 4.369651 47 H 4.902189 6.922537 6.029340 4.926821 4.844314 48 H 3.521840 5.195975 4.633601 4.446149 4.748267 46 47 48 46 H 0.000000 47 H 1.777148 0.000000 48 H 1.775186 1.773615 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2366523 0.0723085 0.0649705 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0148424087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.001192 0.000633 -0.000492 Rot= 1.000000 -0.000016 -0.000003 0.000033 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3297 1946. Error on total polarization charges = 0.00611 SCF Done: E(RM062X) = -1794.87278469 A.U. after 8 cycles NFock= 8 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 -0.000006549 -0.000001891 -0.000012200 2 9 0.000025613 -0.000021443 -0.000014838 3 9 0.000057328 -0.000012937 -0.000030975 4 8 0.000029856 -0.000030105 0.000002531 5 7 0.000042544 0.000104527 -0.000031479 6 7 -0.000006803 -0.000038414 0.000059248 7 7 0.000046295 0.000058839 -0.000038881 8 7 0.000017682 -0.000020872 0.000005023 9 7 0.000042024 0.000014945 0.000012663 10 6 -0.000087641 -0.000030403 -0.000013930 11 6 -0.000000361 -0.000053246 0.000009694 12 6 -0.000036231 -0.000074372 -0.000001989 13 6 -0.000019712 0.000091224 -0.000040019 14 6 -0.000055123 -0.000043421 -0.000025789 15 6 0.000047402 0.000010476 0.000008158 16 6 -0.000012448 0.000029526 0.000001056 17 6 0.000003955 0.000012823 -0.000021291 18 6 0.000007458 -0.000008885 -0.000000381 19 6 -0.000058213 -0.000034882 -0.000003253 20 6 0.000007437 -0.000009751 0.000007687 21 6 -0.000017507 0.000010148 -0.000027926 22 6 0.000046012 -0.000026134 0.000033841 23 6 -0.000012880 0.000039059 -0.000019079 24 6 0.000041766 -0.000019208 0.000019583 25 6 -0.000023807 0.000011041 -0.000004019 26 6 -0.000012752 0.000001093 0.000035874 27 6 0.000011776 0.000015476 -0.000021656 28 6 -0.000057831 0.000016304 0.000070942 29 6 -0.000005868 -0.000006923 -0.000004473 30 6 0.000001179 0.000004692 -0.000017983 31 6 -0.000017257 0.000006738 0.000050257 32 1 -0.000009183 0.000005417 -0.000001910 33 1 -0.000005727 0.000008883 0.000018302 34 1 0.000014445 -0.000004492 0.000018801 35 1 -0.000007824 -0.000019726 0.000002058 36 1 0.000003491 -0.000002531 -0.000006015 37 1 0.000003511 -0.000009407 -0.000004599 38 1 -0.000000329 0.000000446 -0.000009958 39 1 -0.000008058 0.000007308 0.000002303 40 1 -0.000003857 0.000002982 0.000002536 41 1 0.000007976 -0.000004305 -0.000007438 42 1 -0.000003753 0.000005805 -0.000000165 43 1 0.000006990 -0.000000168 -0.000004400 44 1 0.000011619 0.000005325 0.000009282 45 1 0.000009670 0.000008843 -0.000005345 46 1 -0.000011296 -0.000009516 -0.000007568 47 1 -0.000006403 0.000003473 -0.000000976 48 1 0.000001385 0.000007642 0.000008699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104527 RMS 0.000027376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066304 RMS 0.000014786 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= -3.78D-07 DEPred=-4.30D-07 R= 8.79D-01 Trust test= 8.79D-01 RLast= 7.17D-03 DXMaxT set to 3.64D-01 ITU= 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00122 0.00303 0.00307 0.00744 0.00991 Eigenvalues --- 0.01076 0.01106 0.01246 0.01544 0.01615 Eigenvalues --- 0.01730 0.01794 0.01844 0.02081 0.02096 Eigenvalues --- 0.02108 0.02152 0.02157 0.02186 0.02186 Eigenvalues --- 0.02198 0.02205 0.02209 0.02216 0.02221 Eigenvalues --- 0.02233 0.02243 0.02256 0.02265 0.02268 Eigenvalues --- 0.02359 0.02422 0.02461 0.02529 0.02561 Eigenvalues --- 0.03157 0.04196 0.04480 0.04823 0.05107 Eigenvalues --- 0.05512 0.05595 0.05675 0.05772 0.05868 Eigenvalues --- 0.07001 0.08019 0.08184 0.09454 0.12702 Eigenvalues --- 0.15647 0.15797 0.15977 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16008 0.16021 0.16122 0.16363 0.17122 Eigenvalues --- 0.18795 0.18986 0.20728 0.22022 0.22270 Eigenvalues --- 0.22528 0.22880 0.23428 0.23556 0.23786 Eigenvalues --- 0.24231 0.24617 0.24638 0.24772 0.24979 Eigenvalues --- 0.24996 0.25007 0.25236 0.25512 0.25973 Eigenvalues --- 0.26619 0.28398 0.29019 0.29424 0.30612 Eigenvalues --- 0.30969 0.33022 0.34410 0.34469 0.34541 Eigenvalues --- 0.34622 0.34691 0.34889 0.35046 0.35371 Eigenvalues --- 0.35416 0.35492 0.35531 0.35548 0.35595 Eigenvalues --- 0.35654 0.35738 0.35800 0.36059 0.37209 Eigenvalues --- 0.37696 0.39624 0.39907 0.41908 0.42539 Eigenvalues --- 0.43213 0.43313 0.44932 0.45794 0.46545 Eigenvalues --- 0.46722 0.46903 0.46985 0.47191 0.47534 Eigenvalues --- 0.47751 0.48110 0.50024 0.50878 0.52715 Eigenvalues --- 0.53209 0.53773 0.54323 0.56501 0.59992 Eigenvalues --- 0.64463 0.67246 1.29495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.51061939D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04840 0.29518 0.01266 -0.32405 -0.16682 RFO-DIIS coefs: 0.02002 0.04796 0.02814 0.02879 0.00970 Iteration 1 RMS(Cart)= 0.00148083 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28089 -0.00001 0.00009 -0.00010 -0.00001 3.28088 R2 3.24621 -0.00000 -0.00007 0.00004 -0.00002 3.24618 R3 2.56021 -0.00003 -0.00002 -0.00002 -0.00004 2.56017 R4 2.53475 0.00007 -0.00004 0.00007 0.00004 2.53478 R5 2.65158 0.00006 -0.00008 0.00012 0.00004 2.65162 R6 1.83868 0.00002 -0.00008 0.00007 -0.00001 1.83867 R7 2.54703 -0.00002 0.00014 -0.00016 -0.00003 2.54701 R8 2.54514 -0.00002 -0.00001 0.00003 0.00002 2.54515 R9 2.73517 0.00002 0.00019 -0.00012 0.00007 2.73524 R10 2.49310 -0.00001 0.00000 -0.00002 -0.00002 2.49307 R11 2.56914 0.00002 0.00004 0.00001 0.00006 2.56920 R12 2.49142 0.00000 0.00015 -0.00015 0.00000 2.49142 R13 2.45784 0.00003 0.00001 0.00003 0.00004 2.45788 R14 2.60997 -0.00000 0.00009 -0.00007 0.00002 2.60999 R15 2.18737 0.00003 0.00003 -0.00000 0.00003 2.18740 R16 2.04173 -0.00001 0.00005 -0.00006 -0.00001 2.04172 R17 2.04394 -0.00001 -0.00000 -0.00001 -0.00002 2.04392 R18 2.92970 -0.00002 0.00031 -0.00026 0.00004 2.92975 R19 2.06285 -0.00001 -0.00008 0.00003 -0.00005 2.06281 R20 2.06298 -0.00001 -0.00005 0.00002 -0.00003 2.06295 R21 2.94828 0.00003 0.00019 -0.00001 0.00018 2.94846 R22 2.88021 -0.00005 0.00018 -0.00022 -0.00003 2.88017 R23 2.89999 -0.00002 -0.00001 -0.00005 -0.00006 2.89993 R24 2.84683 -0.00002 0.00010 -0.00014 -0.00004 2.84680 R25 2.06614 -0.00000 -0.00009 0.00004 -0.00005 2.06609 R26 2.06315 -0.00001 0.00000 -0.00001 -0.00001 2.06313 R27 2.06401 0.00000 -0.00008 0.00005 -0.00003 2.06399 R28 2.06422 -0.00001 0.00005 -0.00005 0.00000 2.06422 R29 2.58293 0.00001 0.00001 0.00001 0.00002 2.58295 R30 2.04033 -0.00001 0.00005 -0.00004 0.00001 2.04034 R31 2.78614 0.00002 -0.00002 0.00005 0.00003 2.78617 R32 2.71865 0.00000 -0.00014 0.00008 -0.00006 2.71859 R33 2.64655 -0.00001 0.00016 -0.00011 0.00006 2.64661 R34 2.64531 -0.00001 0.00021 -0.00014 0.00007 2.64538 R35 2.61878 0.00003 -0.00009 0.00010 0.00001 2.61879 R36 2.05015 -0.00001 -0.00002 -0.00001 -0.00002 2.05013 R37 2.64485 -0.00003 0.00020 -0.00015 0.00005 2.64490 R38 2.04865 -0.00001 0.00003 -0.00003 -0.00001 2.04864 R39 2.64300 -0.00001 0.00012 -0.00009 0.00004 2.64304 R40 2.62102 0.00003 -0.00010 0.00010 -0.00000 2.62102 R41 2.04879 -0.00001 0.00005 -0.00005 -0.00000 2.04878 R42 2.04814 -0.00000 -0.00000 -0.00001 -0.00001 2.04813 R43 2.63446 0.00001 0.00004 -0.00001 0.00002 2.63448 R44 2.63570 -0.00002 0.00001 -0.00003 -0.00003 2.63568 R45 2.62048 -0.00003 0.00007 -0.00008 -0.00001 2.62047 R46 2.04529 0.00001 0.00000 0.00001 0.00001 2.04530 R47 2.61869 0.00000 0.00007 -0.00003 0.00004 2.61872 R48 2.62911 -0.00001 -0.00005 0.00002 -0.00003 2.62907 R49 2.04710 0.00000 0.00003 -0.00001 0.00002 2.04711 R50 2.61636 0.00002 0.00001 0.00002 0.00003 2.61639 R51 2.04783 -0.00000 0.00000 -0.00001 -0.00001 2.04782 A1 1.56159 -0.00001 0.00015 -0.00016 -0.00001 1.56159 A2 1.87368 0.00002 -0.00026 0.00036 0.00010 1.87378 A3 1.91382 0.00004 -0.00027 0.00034 0.00006 1.91388 A4 2.10678 -0.00006 0.00010 -0.00026 -0.00017 2.10661 A5 2.26016 0.00002 0.00019 -0.00009 0.00010 2.26026 A6 1.78916 -0.00005 0.00056 -0.00065 -0.00008 1.78908 A7 1.78670 -0.00006 0.00044 -0.00051 -0.00007 1.78662 A8 1.95555 -0.00001 -0.00009 0.00003 -0.00007 1.95548 A9 2.00811 0.00006 -0.00062 0.00072 0.00009 2.00821 A10 2.12363 -0.00003 0.00030 -0.00036 -0.00005 2.12357 A11 2.15143 -0.00003 0.00032 -0.00036 -0.00004 2.15138 A12 1.92694 0.00001 -0.00010 0.00011 0.00000 1.92694 A13 2.14273 -0.00001 -0.00012 0.00005 -0.00007 2.14266 A14 2.21350 -0.00000 0.00023 -0.00016 0.00007 2.21357 A15 1.94504 -0.00003 0.00008 -0.00020 -0.00012 1.94492 A16 1.90651 0.00000 0.00032 -0.00025 0.00007 1.90658 A17 1.85678 0.00000 0.00003 -0.00003 -0.00001 1.85677 A18 1.92986 0.00002 0.00008 0.00006 0.00014 1.93000 A19 1.91862 0.00002 -0.00021 0.00020 -0.00001 1.91861 A20 1.90532 -0.00000 -0.00031 0.00023 -0.00008 1.90524 A21 1.91540 -0.00000 0.00003 -0.00007 -0.00004 1.91536 A22 1.93116 -0.00001 -0.00009 0.00006 -0.00003 1.93113 A23 1.86499 0.00001 0.00005 -0.00000 0.00005 1.86505 A24 1.92133 0.00002 0.00000 0.00007 0.00007 1.92140 A25 1.90482 -0.00002 0.00009 -0.00014 -0.00005 1.90478 A26 1.92521 0.00000 -0.00008 0.00009 0.00000 1.92522 A27 1.93663 0.00000 -0.00014 0.00008 -0.00005 1.93658 A28 1.92866 -0.00002 -0.00008 -0.00017 -0.00026 1.92840 A29 1.88698 0.00001 0.00004 0.00009 0.00013 1.88712 A30 1.91080 0.00002 0.00035 -0.00014 0.00021 1.91102 A31 1.91088 -0.00001 -0.00013 0.00010 -0.00003 1.91085 A32 1.88908 -0.00000 -0.00005 0.00005 -0.00001 1.88907 A33 1.91509 0.00003 -0.00004 0.00017 0.00013 1.91522 A34 1.92637 -0.00001 -0.00009 -0.00003 -0.00011 1.92625 A35 1.92829 -0.00002 0.00006 -0.00012 -0.00006 1.92823 A36 1.90102 -0.00000 0.00001 -0.00001 -0.00000 1.90102 A37 1.89780 0.00000 0.00007 -0.00001 0.00006 1.89786 A38 1.89474 0.00001 -0.00001 -0.00000 -0.00001 1.89473 A39 1.98737 0.00001 -0.00007 0.00012 0.00005 1.98742 A40 2.13249 -0.00001 0.00012 -0.00003 0.00009 2.13257 A41 2.16314 -0.00000 -0.00004 -0.00009 -0.00012 2.16302 A42 1.92611 0.00002 -0.00019 0.00019 0.00000 1.92611 A43 2.11159 -0.00001 0.00011 -0.00010 0.00000 2.11159 A44 2.24519 -0.00001 0.00008 -0.00009 -0.00001 2.24518 A45 1.99407 -0.00002 0.00020 -0.00018 0.00003 1.99410 A46 2.08461 0.00001 -0.00010 0.00009 -0.00001 2.08460 A47 2.20440 0.00001 -0.00010 0.00009 -0.00001 2.20439 A48 2.11153 0.00001 -0.00004 0.00005 0.00002 2.11155 A49 2.09055 -0.00000 -0.00009 0.00005 -0.00005 2.09051 A50 2.08110 -0.00001 0.00013 -0.00010 0.00003 2.08113 A51 2.10562 0.00000 -0.00009 0.00007 -0.00002 2.10560 A52 2.09690 -0.00000 0.00013 -0.00009 0.00004 2.09695 A53 2.08049 -0.00000 -0.00004 0.00002 -0.00002 2.08047 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0.00088 3.09163 D61 -1.09733 0.00001 0.00054 0.00035 0.00089 -1.09644 D62 0.99843 -0.00000 0.00051 0.00025 0.00076 0.99920 D63 2.35639 -0.00001 -0.00236 0.00015 -0.00221 2.35418 D64 -0.80715 -0.00001 -0.00163 -0.00015 -0.00178 -0.80894 D65 -1.78864 -0.00001 -0.00235 0.00005 -0.00230 -1.79095 D66 1.33100 -0.00001 -0.00162 -0.00025 -0.00188 1.32912 D67 0.29319 -0.00001 -0.00234 0.00011 -0.00222 0.29097 D68 -2.87035 -0.00001 -0.00161 -0.00019 -0.00180 -2.87215 D69 -0.01256 0.00000 -0.00017 0.00040 0.00023 -0.01233 D70 -3.13873 0.00000 0.00004 0.00011 0.00015 -3.13858 D71 3.10261 0.00000 -0.00018 0.00019 0.00001 3.10262 D72 -0.02356 -0.00000 0.00003 -0.00010 -0.00007 -0.02363 D73 2.85362 -0.00000 0.00032 -0.00012 0.00021 2.85383 D74 -0.29024 0.00000 0.00027 -0.00001 0.00026 -0.28998 D75 -0.30412 0.00000 0.00012 0.00018 0.00030 -0.30382 D76 2.83521 0.00000 0.00006 0.00028 0.00035 2.83556 D77 3.12661 0.00000 -0.00008 0.00014 0.00006 3.12667 D78 -0.03533 0.00000 0.00009 0.00005 0.00013 -0.03520 D79 -0.01273 0.00000 -0.00003 0.00004 0.00001 -0.01272 D80 3.10851 0.00000 0.00014 -0.00006 0.00009 3.10860 D81 -3.13004 -0.00000 0.00004 -0.00011 -0.00007 -3.13011 D82 0.00459 -0.00000 -0.00003 -0.00003 -0.00006 0.00453 D83 0.00933 -0.00000 -0.00001 -0.00001 -0.00002 0.00931 D84 -3.13923 -0.00000 -0.00008 0.00007 -0.00001 -3.13924 D85 0.00702 -0.00000 0.00004 -0.00003 0.00000 0.00703 D86 3.13876 -0.00000 0.00012 -0.00010 0.00003 3.13879 D87 -3.11441 -0.00000 -0.00013 0.00006 -0.00007 -3.11448 D88 0.01733 -0.00000 -0.00005 0.00000 -0.00005 0.01728 D89 3.14019 0.00000 0.00008 -0.00006 0.00002 3.14021 D90 0.00217 0.00000 -0.00000 -0.00001 -0.00001 0.00216 D91 0.00837 0.00000 -0.00000 -0.00000 -0.00000 0.00837 D92 -3.12964 0.00000 -0.00009 0.00005 -0.00003 -3.12968 D93 3.13966 -0.00000 -0.00012 0.00010 -0.00003 3.13963 D94 0.00086 -0.00000 -0.00001 0.00000 -0.00001 0.00085 D95 -0.00552 -0.00000 -0.00004 0.00004 0.00000 -0.00551 D96 3.13887 -0.00000 0.00007 -0.00005 0.00002 3.13889 D97 -0.00031 0.00000 0.00005 -0.00003 0.00001 -0.00029 D98 -3.13488 -0.00000 0.00011 -0.00011 0.00001 -3.13487 D99 3.13847 0.00000 -0.00006 0.00006 -0.00000 3.13846 D100 0.00390 -0.00000 0.00000 -0.00001 -0.00001 0.00389 D101 -3.10774 -0.00000 -0.00003 -0.00003 -0.00006 -3.10780 D102 0.02431 0.00000 0.00000 0.00006 0.00006 0.02437 D103 -0.00058 -0.00000 0.00037 -0.00032 0.00005 -0.00053 D104 3.13147 0.00000 0.00040 -0.00022 0.00018 3.13165 D105 -0.02314 -0.00000 0.00032 -0.00032 0.00000 -0.02313 D106 3.10534 0.00000 -0.00011 0.00017 0.00006 3.10540 D107 -3.12977 -0.00000 -0.00008 -0.00003 -0.00012 -3.12989 D108 -0.00129 0.00000 -0.00052 0.00046 -0.00006 -0.00135 D109 3.14149 0.00000 -0.00016 0.00016 0.00000 3.14149 D110 0.00212 -0.00000 0.00002 -0.00006 -0.00004 0.00208 D111 0.00948 -0.00000 -0.00019 0.00007 -0.00012 0.00936 D112 -3.12988 -0.00000 -0.00001 -0.00015 -0.00016 -3.13005 D113 -3.14111 0.00000 -0.00010 0.00009 -0.00002 -3.14113 D114 -0.00093 -0.00000 0.00009 -0.00012 -0.00003 -0.00096 D115 -0.00175 0.00000 -0.00028 0.00031 0.00003 -0.00172 D116 3.13844 0.00000 -0.00009 0.00010 0.00001 3.13845 D117 -0.00013 -0.00000 0.00014 -0.00017 -0.00003 -0.00016 D118 3.14053 -0.00000 0.00012 -0.00014 -0.00002 3.14051 D119 -3.14028 0.00000 -0.00005 0.00004 -0.00002 -3.14030 D120 0.00037 0.00000 -0.00007 0.00007 -0.00000 0.00037 D121 3.13031 0.00001 -0.00016 0.00027 0.00011 3.13042 D122 0.00166 -0.00000 0.00027 -0.00021 0.00005 0.00171 D123 -0.01037 0.00000 -0.00015 0.00024 0.00010 -0.01027 D124 -3.13902 -0.00000 0.00028 -0.00024 0.00004 -3.13898 Item Value Threshold Converged? Maximum Force 0.000066 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.007931 0.000006 NO RMS Displacement 0.001481 0.000004 NO Predicted change in Energy=-2.147866D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963966 7.932073 6.651280 2 9 0 -2.032515 10.792706 2.893367 3 9 0 2.330324 9.569233 -0.073436 4 8 0 1.107527 8.410079 4.416304 5 7 0 1.140663 11.152536 5.063976 6 7 0 2.170264 10.875926 5.888612 7 7 0 2.737508 12.510473 4.434324 8 7 0 -0.478926 7.356125 6.488565 9 7 0 3.707137 4.242522 12.057048 10 6 0 3.100826 11.714693 5.475067 11 6 0 1.499198 12.122620 4.201214 12 6 0 -0.085845 10.386854 5.130695 13 6 0 -0.046698 9.169499 4.171469 14 6 0 -1.327913 8.298816 4.358034 15 6 0 -1.294798 7.069728 3.439786 16 6 0 -1.458062 7.852430 5.790941 17 6 0 -2.195785 7.248337 8.027238 18 6 0 -0.874719 7.013522 7.766662 19 6 0 2.936044 4.714433 11.334155 20 6 0 0.108744 6.431582 8.698292 21 6 0 -0.141030 6.387930 10.075674 22 6 0 0.780590 5.823414 10.943078 23 6 0 1.975839 5.299813 10.436961 24 6 0 2.241486 5.347437 9.064611 25 6 0 1.310726 5.910979 8.204476 26 6 0 0.049074 9.668534 2.734548 27 6 0 1.163867 9.370665 1.952214 28 6 0 1.248468 9.868709 0.660814 29 6 0 0.261512 10.664508 0.101369 30 6 0 -0.855345 10.968475 0.873249 31 6 0 -0.939329 10.468646 2.161678 32 1 0 4.073465 11.758795 5.943425 33 1 0 0.831961 12.505940 3.441140 34 1 0 1.010650 8.010788 5.298278 35 1 0 -2.196739 8.914985 4.111378 36 1 0 -2.752733 7.039392 8.928296 37 1 0 -1.053879 6.814647 10.477652 38 1 0 0.587292 5.792532 12.009354 39 1 0 3.170906 4.941832 8.681091 40 1 0 1.505936 5.946271 7.138961 41 1 0 1.960918 8.760848 2.357514 42 1 0 0.372086 11.033522 -0.911108 43 1 0 -1.660381 11.586407 0.493248 44 1 0 -0.929290 11.037105 4.891232 45 1 0 -0.179261 10.044301 6.163007 46 1 0 -0.401329 6.477899 3.648113 47 1 0 -2.177680 6.448210 3.604614 48 1 0 -1.276148 7.376240 2.391499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.813806 0.000000 3 F 8.713874 5.416011 0.000000 4 O 4.669118 4.225649 4.795481 0.000000 5 N 5.453338 3.861357 5.505919 2.818093 0.000000 6 N 5.967265 5.161566 6.105659 3.062270 1.347818 7 N 7.640906 5.298905 5.397832 4.412527 2.188690 8 N 2.556094 5.210487 7.473258 2.814590 4.366379 9 N 9.345519 12.642054 13.319838 9.083362 10.160617 10 C 7.243852 5.819486 5.998546 4.001836 2.080205 11 C 6.594190 3.994012 5.048087 3.739336 1.346836 12 C 4.076973 2.993305 5.795633 2.417050 1.447427 13 C 4.023821 2.865625 4.881520 1.403175 2.477666 14 C 2.840800 2.976777 5.885115 2.438676 3.838742 15 C 3.720680 3.834496 5.633095 2.919125 5.023822 16 C 1.736166 4.167871 7.189589 2.963587 4.262928 17 C 1.717806 6.240660 9.565204 5.029946 5.929214 18 C 2.540229 6.274689 8.847096 4.135767 5.338326 19 C 8.191010 11.527310 12.412457 8.053442 9.164481 20 C 3.985383 7.569778 9.577237 4.821560 6.046530 21 C 4.698917 8.635120 10.919373 6.138115 7.032875 22 C 6.073522 9.869410 11.738671 7.028264 7.943113 23 C 6.757355 10.156011 11.349979 6.831985 7.988796 24 C 6.292951 9.273742 10.066546 5.680880 7.135550 25 C 4.976970 7.950874 9.107481 4.542800 6.112740 26 C 5.237795 2.371075 3.619218 2.352092 2.969859 27 C 6.417926 3.622820 2.345913 2.645305 3.585898 28 C 7.575014 4.074668 1.341350 4.031275 4.587774 29 C 7.795592 3.615833 2.347375 4.941342 5.063452 30 C 6.859421 2.344675 3.605909 4.790772 4.645440 31 C 5.539845 1.354784 4.061442 3.675684 3.635575 32 H 8.041784 6.893415 6.635913 4.726815 3.121267 33 H 6.755317 3.382373 4.818878 4.219355 2.135554 34 H 4.199331 4.773207 5.746790 0.972983 3.153154 35 H 2.829462 2.244182 6.199598 3.356499 4.129447 36 H 2.454853 7.143280 10.642779 6.094133 6.856345 37 H 4.420204 8.619980 11.417795 6.630009 7.276070 38 H 6.774808 10.722236 12.778710 8.048391 8.790572 39 H 7.120276 9.736840 9.937864 5.871514 7.468484 40 H 4.915411 7.350757 8.113207 3.693500 5.616421 41 H 6.586181 4.512548 2.588332 2.256088 3.703772 42 H 8.828247 4.507120 2.584673 5.983699 6.025487 43 H 7.278382 2.555194 4.507311 5.756800 5.378256 44 H 4.108394 2.295277 6.117815 3.357893 2.080354 45 H 3.529093 3.832128 6.739208 2.716151 2.044079 46 H 4.207225 4.674180 5.555915 2.569063 5.121976 47 H 3.478832 4.404724 6.602343 3.911567 5.939009 48 H 4.615563 3.534997 4.887920 3.294020 5.219533 6 7 8 9 10 6 N 0.000000 7 N 2.260191 0.000000 8 N 4.446026 6.413474 0.000000 9 N 9.187689 11.287387 7.630573 0.000000 10 C 1.319278 1.359563 5.730525 9.976143 0.000000 11 C 2.202700 1.318401 5.644858 11.343944 2.086700 12 C 2.429744 3.600835 3.344195 10.005693 3.469383 13 C 3.282589 4.356949 2.973900 10.027399 4.252562 14 C 4.606669 5.854188 2.479638 10.053857 5.703481 15 C 5.700047 6.844728 3.169026 10.357106 6.711153 16 C 4.723962 6.414092 1.300656 8.886777 5.983336 17 C 6.065930 8.058317 2.307972 7.753629 7.383495 18 C 5.264709 7.373543 1.381145 6.861432 6.569428 19 C 8.258593 10.412748 6.490015 1.157522 9.130154 20 C 5.647686 7.876848 2.466380 5.387175 6.874082 21 C 6.558634 8.808879 3.730808 4.830839 7.749170 22 C 7.280570 9.534682 4.876297 3.507823 8.365991 23 C 7.198494 9.413044 5.083711 2.596139 8.187592 24 C 6.376224 8.543692 4.251057 3.510505 7.359704 25 C 5.545515 7.733244 2.869783 4.834133 6.658621 26 C 3.988152 4.265388 4.440570 11.389996 4.583710 27 C 4.332882 4.300652 5.228348 11.613515 4.653682 28 C 5.403153 4.841027 6.577207 12.945006 5.478679 29 C 6.097558 5.320963 7.231177 14.001874 6.167756 30 C 5.858049 5.288441 6.687491 13.825051 6.114315 31 C 4.870880 4.780492 5.349926 12.580643 5.371594 32 H 2.098723 2.151090 6.356489 9.695614 1.080431 33 H 3.230807 2.148847 6.125832 12.279436 3.148122 34 H 3.146778 4.896490 2.015987 8.194623 4.256642 35 H 5.106326 6.113806 3.321437 10.946293 6.145096 36 H 6.942231 8.959423 3.350046 7.703342 8.249084 37 H 6.924477 9.129012 4.066520 5.637161 8.142351 38 H 8.112347 10.350615 5.836159 3.483997 9.169883 39 H 6.634206 8.689487 4.894615 3.489078 7.493674 40 H 5.128957 7.205593 2.519996 5.651161 6.211836 41 H 4.121412 4.356136 4.999167 10.841840 4.443391 42 H 7.035230 6.029117 8.306782 15.013770 6.978054 43 H 6.654966 5.977240 7.432022 14.712727 6.892319 44 H 3.260058 3.978063 4.037811 10.909250 4.128174 45 H 2.507421 4.192600 2.724349 9.138076 3.744655 46 H 5.565570 6.845610 2.974133 9.622193 6.559486 47 H 6.612559 7.848473 3.468032 10.532794 7.687461 48 H 6.029541 6.829562 4.173957 11.317074 6.891188 11 12 13 14 15 11 C 0.000000 12 C 2.527683 0.000000 13 C 3.333407 1.550355 0.000000 14 C 4.758007 2.549439 1.560258 0.000000 15 C 5.823908 3.914596 2.549932 1.534579 0.000000 16 C 5.432048 2.956723 2.519784 1.506460 2.483387 17 C 7.214568 4.763622 4.814186 3.914047 4.678504 18 C 6.667143 4.353162 4.273087 3.670982 4.347584 19 C 10.383863 8.932586 8.946979 8.927227 9.261129 20 C 7.385458 5.330083 5.292682 4.938459 5.479877 21 C 8.371756 6.359816 6.527302 6.144231 6.769863 22 C 9.254681 7.440396 7.598380 7.344127 7.884157 23 C 9.255399 7.634460 7.636852 7.540699 7.924022 24 C 8.372976 6.803520 6.617159 6.603265 6.863691 25 C 7.392301 5.606425 5.359636 5.240162 5.552813 26 C 3.205699 2.505136 1.524122 2.531388 3.009508 27 C 3.569832 3.563308 2.535947 3.625714 3.681333 28 C 4.204452 4.693475 3.806711 4.771975 4.693099 29 C 4.524012 5.048948 4.346925 5.122692 5.146802 30 C 4.236894 4.365348 3.842977 4.415215 4.688331 31 C 3.583539 3.090337 2.554179 3.111774 3.648638 32 H 3.129619 4.454505 5.178805 6.607556 7.554720 33 H 1.081597 2.861379 3.526649 4.817223 5.837422 34 H 4.283618 2.622227 1.931397 2.536906 3.107197 35 H 4.894584 2.767902 2.165887 1.093327 2.160904 36 H 8.140236 5.721850 5.872596 4.950107 5.678930 37 H 8.607349 6.502900 6.806445 6.302982 7.046607 38 H 10.093000 8.299208 8.557937 8.275999 8.866284 39 H 8.627144 7.270488 6.968704 7.085021 7.207061 40 H 6.839422 5.126956 4.648213 4.615054 4.773905 41 H 3.861856 3.810994 2.736413 3.877108 3.825034 42 H 5.347182 6.093543 5.429784 6.175150 6.117225 43 H 4.900967 5.042222 4.687720 5.084817 5.405194 44 H 2.748095 1.091590 2.187459 2.818054 4.240327 45 H 3.314404 1.091667 2.179237 2.761167 4.184308 46 H 5.981705 4.192554 2.764847 2.162934 1.091763 47 H 6.787805 4.713557 3.502545 2.171288 1.092215 48 H 5.788415 4.240733 2.809915 2.172807 1.092338 16 17 18 19 20 16 C 0.000000 17 C 2.431088 0.000000 18 C 2.224305 1.366840 0.000000 19 C 7.738373 6.609995 5.703923 0.000000 20 C 3.595328 2.535400 1.474377 4.229657 0.000000 21 C 4.715747 3.026286 2.502239 3.721929 1.400526 22 C 5.972687 4.403559 3.774390 2.455354 2.420808 23 C 6.316093 5.196725 4.265322 1.438618 2.791042 24 C 5.538824 4.937503 3.764472 2.456407 2.420361 25 C 4.154585 3.757068 2.486656 3.724013 1.399873 26 C 3.861506 6.237732 5.764083 10.335906 6.785842 27 C 4.890335 7.259301 6.596951 10.622708 7.433778 28 C 6.140757 8.543619 7.946893 11.972246 8.815547 29 C 6.575405 8.973736 8.566064 12.989688 9.583741 30 C 5.852922 8.174091 7.947400 12.763942 9.096382 31 C 4.503911 6.808367 6.584672 11.500600 7.753945 32 H 6.773532 7.999375 7.094106 8.942971 7.189402 33 H 5.693937 7.605388 7.196496 11.288686 8.065885 34 H 2.522367 4.278993 3.262220 7.141773 3.855830 35 H 2.120282 4.255781 4.327170 9.806049 5.702835 36 H 3.490015 1.079702 2.208393 6.599680 2.934346 37 H 4.817222 2.737986 2.724173 4.589551 2.159758 38 H 6.862603 5.071699 4.650669 2.671110 3.405954 39 H 6.184812 5.877827 4.636288 2.673129 3.405361 40 H 3.773048 4.023325 2.683385 4.600248 2.149229 41 H 4.929815 7.191080 6.352391 9.894667 7.004391 42 H 7.641090 10.040698 9.644616 14.016106 10.657756 43 H 6.484525 8.710139 8.627346 13.633650 9.850115 44 H 3.351303 5.078711 4.945736 9.819789 6.064822 45 H 2.564773 3.919073 3.498713 8.053160 4.422935 46 H 2.756398 4.794828 4.180124 8.562892 5.076084 47 H 2.696240 4.494456 4.397719 9.428783 5.583329 48 H 3.437449 5.711711 5.402323 10.237132 6.525791 21 22 23 24 25 21 C 0.000000 22 C 1.385804 0.000000 23 C 2.407418 1.399619 0.000000 24 C 2.789490 2.426810 1.398635 0.000000 25 C 2.415877 2.790816 2.408295 1.386984 0.000000 26 C 8.043049 9.093955 9.062301 7.971715 6.755079 27 C 8.751575 9.672927 9.445743 8.242198 7.147151 28 C 10.133416 11.059307 10.815587 9.594363 8.519057 29 C 10.859923 11.884792 11.770443 10.608075 9.452895 30 C 10.304187 11.425821 11.472310 10.406000 9.166080 31 C 8.939846 10.082127 10.183090 9.164870 7.896232 32 H 7.980204 8.430202 8.143116 7.362300 6.851425 33 H 9.077103 10.046783 10.108324 9.211642 8.149361 34 H 5.175283 6.058160 5.889570 4.774271 3.597949 35 H 6.795938 8.068112 8.396003 7.547169 6.170885 36 H 2.926068 4.245271 5.259429 5.274800 4.278894 37 H 1.084881 2.136455 3.387560 3.874121 3.402250 38 H 2.150365 1.084095 2.154822 3.406755 3.874853 39 H 3.873627 3.406961 2.153930 1.084170 2.150971 40 H 3.395857 3.874600 3.393452 2.146570 1.083823 41 H 8.343796 9.150607 8.789565 7.530953 6.536931 42 H 11.939606 12.955070 12.815073 11.633624 10.498350 43 H 11.007065 12.180697 12.313439 11.296795 10.025019 44 H 7.008183 8.168911 8.491843 7.735841 6.501725 45 H 5.355322 6.448742 6.739532 6.028254 4.844792 46 H 6.433459 7.419016 7.288846 6.131955 4.900304 47 H 6.784261 7.936926 8.077840 7.110014 5.797959 48 H 7.830185 8.931459 8.922804 7.811544 6.529136 26 27 28 29 30 26 C 0.000000 27 C 1.394108 0.000000 28 C 2.403953 1.386694 0.000000 29 C 2.823248 2.431852 1.385769 0.000000 30 C 2.443820 2.791842 2.383410 1.391246 0.000000 31 C 1.394740 2.381779 2.720105 2.392751 1.384533 32 H 5.555340 5.486227 6.281641 7.061025 7.115087 33 H 3.027054 3.486690 3.854696 3.856210 3.435821 34 H 3.200852 3.615091 5.001450 5.883137 5.640100 35 H 2.739922 4.020362 4.968444 5.018367 4.062221 36 H 7.288691 8.333086 9.610719 10.007087 9.160871 37 H 8.325673 9.172498 10.535579 11.145355 10.466053 38 H 10.066533 10.690254 12.076495 12.870214 12.364644 39 H 8.212729 8.301840 9.607014 10.715653 10.653333 40 H 5.947818 6.224615 7.577480 8.563764 8.370025 41 H 2.149697 1.082329 2.147960 3.406184 3.874016 42 H 3.906193 3.404501 2.143775 1.083285 2.166737 43 H 3.409384 3.874851 3.382302 2.167289 1.083662 44 H 2.735227 3.974437 4.899410 4.949710 4.019249 45 H 3.456540 4.470856 5.687124 6.109206 5.412275 46 H 3.349270 3.700542 4.810756 5.526884 5.298232 47 H 4.010727 4.736782 5.666062 5.999963 5.444421 48 H 2.669927 3.181883 3.947323 4.292063 3.922539 31 32 33 34 35 31 C 0.000000 32 H 6.410475 0.000000 33 H 2.987483 4.162572 0.000000 34 H 4.436410 4.883094 4.866957 0.000000 35 H 2.792181 7.124543 4.745229 3.537463 0.000000 36 H 7.799701 8.819252 8.534756 5.318242 5.199007 37 H 9.084066 8.443546 9.244442 5.702539 6.800515 38 H 11.007876 9.194846 10.887791 7.080850 8.937481 39 H 9.483799 7.401379 9.494391 5.052586 8.091961 40 H 7.155734 6.465829 7.560249 2.809921 5.629327 41 H 3.371403 5.129260 4.058880 3.180203 4.515076 42 H 3.388349 7.823736 4.617528 6.935500 6.025980 43 H 2.133768 7.912720 3.968296 6.558030 4.529353 44 H 2.788137 5.162897 2.713346 3.617685 2.591909 45 H 4.094924 4.590576 3.806678 2.509744 3.091076 46 H 4.292434 7.292469 6.156388 2.658285 3.062270 47 H 4.447413 8.529312 6.766148 3.933903 2.518363 48 H 3.119173 7.774402 5.644439 3.752527 2.484595 36 37 38 39 40 36 H 0.000000 37 H 2.310221 0.000000 38 H 4.712043 2.466631 0.000000 39 H 6.288908 4.958213 4.298382 0.000000 40 H 4.746883 4.295764 4.958656 2.481771 0.000000 41 H 8.267835 8.877688 10.190965 7.485758 5.566964 42 H 11.069392 12.228497 13.944627 11.702665 9.590065 43 H 9.644616 11.082683 13.085936 11.598814 9.273737 44 H 5.966954 7.003768 8.970687 8.266014 6.074471 45 H 4.826910 5.460017 7.269451 6.602996 4.537204 46 H 5.807298 6.868903 8.447334 6.360128 4.013267 47 H 5.387186 6.973942 8.872127 7.526431 5.129579 48 H 6.709955 8.108679 9.923895 8.078465 5.685350 41 42 43 44 45 41 H 0.000000 42 H 4.286412 0.000000 43 H 4.957124 2.531565 0.000000 44 H 4.467032 5.946490 4.492047 0.000000 45 H 4.550758 7.164192 6.059536 1.779218 0.000000 46 H 3.529548 6.491407 6.134756 4.755044 4.369580 47 H 4.902198 6.922293 6.029036 4.926644 4.844680 48 H 3.520922 5.196114 4.634274 4.446449 4.748261 46 47 48 46 H 0.000000 47 H 1.777131 0.000000 48 H 1.775219 1.773597 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2366973 0.0722972 0.0649735 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.0468966212 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.001088 0.000676 -0.000551 Rot= 1.000000 -0.000018 -0.000010 0.000026 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.33D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1107 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1611 1394. Error on total polarization charges = 0.00611 SCF Done: E(RM062X) = -1794.87278485 A.U. after 8 cycles NFock= 8 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 0.000008190 0.000016173 -0.000012166 2 9 0.000013129 -0.000006339 -0.000009048 3 9 0.000038526 -0.000005880 -0.000022848 4 8 0.000015778 -0.000013093 -0.000011085 5 7 -0.000012951 0.000080714 -0.000009162 6 7 0.000012145 -0.000017520 0.000023417 7 7 0.000037134 0.000026253 -0.000010527 8 7 -0.000008800 -0.000002768 0.000017168 9 7 -0.000009173 -0.000007156 -0.000004308 10 6 -0.000043116 -0.000006293 -0.000005304 11 6 -0.000012947 -0.000059393 0.000023879 12 6 -0.000009182 -0.000079542 -0.000023393 13 6 -0.000040541 0.000088934 -0.000029965 14 6 -0.000005520 -0.000031668 -0.000014914 15 6 0.000035594 0.000009362 0.000016831 16 6 -0.000013089 -0.000003027 -0.000007451 17 6 0.000004275 -0.000010988 -0.000023075 18 6 0.000016674 -0.000005678 0.000009350 19 6 0.000036120 0.000010689 0.000022256 20 6 0.000019582 -0.000010659 0.000011260 21 6 -0.000000320 0.000002989 -0.000053698 22 6 0.000053425 -0.000029238 -0.000001173 23 6 -0.000045671 0.000011092 -0.000011332 24 6 0.000013361 -0.000012440 0.000034716 25 6 -0.000046609 0.000023891 0.000010418 26 6 -0.000010270 -0.000018225 0.000017254 27 6 0.000013794 0.000005633 -0.000013263 28 6 -0.000059480 0.000017259 0.000064312 29 6 0.000019594 -0.000008023 -0.000017561 30 6 0.000001045 -0.000001845 -0.000003052 31 6 -0.000017847 0.000006909 0.000037981 32 1 -0.000004072 0.000008631 -0.000000826 33 1 -0.000001723 0.000011371 0.000007010 34 1 0.000008072 -0.000005939 0.000016621 35 1 -0.000006486 -0.000002595 -0.000002171 36 1 0.000004268 -0.000004014 -0.000009055 37 1 -0.000002223 -0.000002870 -0.000005898 38 1 0.000006225 -0.000003698 -0.000008266 39 1 -0.000007333 0.000005460 0.000009442 40 1 -0.000005540 0.000005610 -0.000001759 41 1 0.000007054 0.000002785 -0.000004843 42 1 -0.000003510 0.000003644 0.000004905 43 1 0.000002970 -0.000000716 -0.000003137 44 1 -0.000001392 0.000014282 -0.000009843 45 1 0.000014818 0.000005559 0.000005161 46 1 -0.000007497 -0.000003456 -0.000009157 47 1 -0.000011050 -0.000007897 -0.000000926 48 1 0.000004568 0.000003720 0.000007227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088934 RMS 0.000022294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050231 RMS 0.000011140 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= -1.56D-07 DEPred=-2.15D-07 R= 7.25D-01 Trust test= 7.25D-01 RLast= 6.46D-03 DXMaxT set to 3.64D-01 ITU= 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00116 0.00294 0.00318 0.00715 0.00986 Eigenvalues --- 0.01070 0.01106 0.01242 0.01536 0.01632 Eigenvalues --- 0.01714 0.01793 0.01861 0.02091 0.02100 Eigenvalues --- 0.02150 0.02157 0.02184 0.02185 0.02190 Eigenvalues --- 0.02204 0.02209 0.02216 0.02218 0.02233 Eigenvalues --- 0.02242 0.02252 0.02262 0.02268 0.02272 Eigenvalues --- 0.02364 0.02454 0.02484 0.02532 0.02880 Eigenvalues --- 0.03309 0.04414 0.04764 0.05013 0.05305 Eigenvalues --- 0.05534 0.05602 0.05687 0.05736 0.05869 Eigenvalues --- 0.06997 0.08065 0.08162 0.09412 0.12718 Eigenvalues --- 0.15589 0.15695 0.15980 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16009 0.16022 0.16177 0.16336 0.17072 Eigenvalues --- 0.18751 0.18918 0.20615 0.22017 0.22380 Eigenvalues --- 0.22707 0.22868 0.23428 0.23551 0.23755 Eigenvalues --- 0.24361 0.24567 0.24678 0.24914 0.24979 Eigenvalues --- 0.24996 0.25008 0.25269 0.25912 0.26040 Eigenvalues --- 0.26533 0.28462 0.29002 0.29561 0.30628 Eigenvalues --- 0.31319 0.32993 0.34059 0.34466 0.34562 Eigenvalues --- 0.34598 0.34669 0.34786 0.35033 0.35307 Eigenvalues --- 0.35373 0.35492 0.35530 0.35546 0.35548 Eigenvalues --- 0.35624 0.35707 0.35785 0.36081 0.36395 Eigenvalues --- 0.37271 0.39789 0.40047 0.41924 0.42540 Eigenvalues --- 0.43152 0.43331 0.44828 0.45796 0.46694 Eigenvalues --- 0.46741 0.46906 0.46994 0.47221 0.47560 Eigenvalues --- 0.47719 0.48107 0.50030 0.51220 0.52705 Eigenvalues --- 0.53510 0.53761 0.54644 0.56632 0.60205 Eigenvalues --- 0.64526 0.67634 1.29724 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.94567887D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35990 -0.02946 -0.19949 -0.20050 -0.12672 RFO-DIIS coefs: 0.21270 0.02905 -0.03321 -0.01109 -0.00118 Iteration 1 RMS(Cart)= 0.00075166 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28088 -0.00002 0.00001 -0.00005 -0.00004 3.28084 R2 3.24618 0.00001 -0.00002 0.00002 -0.00000 3.24618 R3 2.56017 -0.00002 -0.00003 -0.00001 -0.00004 2.56013 R4 2.53478 0.00005 0.00003 0.00004 0.00007 2.53486 R5 2.65162 0.00003 0.00005 0.00001 0.00007 2.65168 R6 1.83867 0.00002 -0.00001 0.00002 0.00001 1.83868 R7 2.54701 0.00001 -0.00009 0.00011 0.00002 2.54703 R8 2.54515 -0.00003 0.00005 -0.00010 -0.00004 2.54511 R9 2.73524 0.00001 0.00002 0.00003 0.00006 2.73530 R10 2.49307 -0.00001 -0.00003 0.00001 -0.00002 2.49306 R11 2.56920 -0.00000 0.00006 -0.00004 0.00002 2.56922 R12 2.49142 0.00002 -0.00008 0.00012 0.00004 2.49145 R13 2.45788 0.00001 0.00002 0.00001 0.00003 2.45791 R14 2.60999 -0.00001 -0.00001 0.00000 -0.00001 2.60998 R15 2.18740 -0.00001 0.00002 -0.00001 0.00001 2.18741 R16 2.04172 -0.00000 -0.00003 0.00003 -0.00000 2.04172 R17 2.04392 -0.00000 -0.00002 0.00001 -0.00001 2.04391 R18 2.92975 -0.00003 -0.00002 -0.00005 -0.00007 2.92968 R19 2.06281 0.00001 -0.00003 0.00004 0.00000 2.06281 R20 2.06295 0.00000 -0.00001 -0.00000 -0.00001 2.06294 R21 2.94846 0.00000 0.00005 0.00003 0.00008 2.94854 R22 2.88017 -0.00005 -0.00002 -0.00011 -0.00013 2.88004 R23 2.89993 -0.00002 -0.00004 -0.00003 -0.00007 2.89986 R24 2.84680 -0.00001 -0.00011 0.00007 -0.00004 2.84676 R25 2.06609 0.00001 -0.00004 0.00003 -0.00001 2.06608 R26 2.06313 -0.00001 -0.00001 -0.00002 -0.00003 2.06311 R27 2.06399 0.00002 -0.00002 0.00004 0.00002 2.06401 R28 2.06422 -0.00001 -0.00001 -0.00001 -0.00001 2.06421 R29 2.58295 -0.00000 0.00003 -0.00003 0.00000 2.58295 R30 2.04034 -0.00001 -0.00000 -0.00001 -0.00001 2.04033 R31 2.78617 0.00001 0.00003 -0.00001 0.00003 2.78620 R32 2.71859 0.00003 -0.00004 0.00007 0.00003 2.71862 R33 2.64661 -0.00004 0.00004 -0.00007 -0.00004 2.64657 R34 2.64538 -0.00005 0.00004 -0.00009 -0.00005 2.64533 R35 2.61879 0.00003 0.00002 0.00004 0.00006 2.61885 R36 2.05013 -0.00000 -0.00002 0.00001 -0.00001 2.05012 R37 2.64490 -0.00005 0.00002 -0.00008 -0.00006 2.64483 R38 2.04864 -0.00001 -0.00001 -0.00001 -0.00002 2.04862 R39 2.64304 -0.00003 0.00002 -0.00005 -0.00003 2.64301 R40 2.62102 0.00003 0.00001 0.00004 0.00005 2.62107 R41 2.04878 -0.00001 -0.00001 -0.00002 -0.00003 2.04876 R42 2.04813 0.00000 -0.00001 0.00001 -0.00000 2.04813 R43 2.63448 0.00000 0.00001 0.00000 0.00002 2.63450 R44 2.63568 -0.00001 -0.00001 -0.00001 -0.00002 2.63565 R45 2.62047 -0.00003 -0.00002 -0.00004 -0.00005 2.62042 R46 2.04530 0.00000 0.00001 -0.00000 0.00001 2.04531 R47 2.61872 -0.00001 0.00002 -0.00003 -0.00000 2.61872 R48 2.62907 0.00000 -0.00002 0.00002 -0.00001 2.62906 R49 2.04711 -0.00000 0.00001 -0.00001 -0.00000 2.04711 R50 2.61639 0.00001 0.00002 0.00001 0.00003 2.61642 R51 2.04782 -0.00000 -0.00001 -0.00000 -0.00001 2.04782 A1 1.56159 -0.00001 -0.00008 0.00004 -0.00004 1.56155 A2 1.87378 0.00001 0.00015 -0.00005 0.00010 1.87388 A3 1.91388 0.00000 0.00019 -0.00019 -0.00000 1.91388 A4 2.10661 -0.00002 -0.00026 0.00011 -0.00015 2.10646 A5 2.26026 0.00002 0.00006 0.00006 0.00012 2.26038 A6 1.78908 -0.00002 -0.00033 0.00030 -0.00003 1.78905 A7 1.78662 -0.00002 -0.00025 0.00018 -0.00007 1.78656 A8 1.95548 0.00001 -0.00009 0.00009 -0.00000 1.95548 A9 2.00821 0.00002 0.00036 -0.00030 0.00005 2.00826 A10 2.12357 -0.00001 -0.00019 0.00020 0.00001 2.12358 A11 2.15138 -0.00002 -0.00016 0.00010 -0.00006 2.15132 A12 1.92694 0.00001 0.00002 0.00002 0.00004 1.92698 A13 2.14266 -0.00000 -0.00002 -0.00001 -0.00003 2.14263 A14 2.21357 -0.00001 -0.00001 -0.00000 -0.00001 2.21356 A15 1.94492 0.00001 -0.00010 0.00004 -0.00007 1.94485 A16 1.90658 -0.00000 0.00007 -0.00007 -0.00000 1.90658 A17 1.85677 -0.00002 -0.00002 -0.00013 -0.00015 1.85663 A18 1.93000 -0.00000 0.00013 -0.00006 0.00007 1.93006 A19 1.91861 0.00001 -0.00004 0.00013 0.00009 1.91870 A20 1.90524 0.00001 -0.00004 0.00009 0.00005 1.90529 A21 1.91536 -0.00000 -0.00009 0.00007 -0.00002 1.91533 A22 1.93113 -0.00001 -0.00015 0.00004 -0.00011 1.93102 A23 1.86505 0.00000 0.00010 -0.00011 -0.00001 1.86504 A24 1.92140 0.00001 -0.00001 0.00012 0.00011 1.92151 A25 1.90478 -0.00000 0.00002 -0.00005 -0.00003 1.90475 A26 1.92522 0.00000 0.00014 -0.00009 0.00005 1.92527 A27 1.93658 0.00001 -0.00002 0.00001 -0.00001 1.93656 A28 1.92840 -0.00001 -0.00047 0.00033 -0.00014 1.92826 A29 1.88712 -0.00000 0.00024 -0.00017 0.00007 1.88719 A30 1.91102 -0.00000 0.00013 -0.00005 0.00008 1.91110 A31 1.91085 -0.00000 0.00007 -0.00007 -0.00000 1.91085 A32 1.88907 0.00000 0.00006 -0.00005 0.00000 1.88907 A33 1.91522 0.00002 0.00011 0.00004 0.00016 1.91537 A34 1.92625 -0.00000 -0.00009 0.00002 -0.00007 1.92618 A35 1.92823 -0.00001 -0.00005 -0.00005 -0.00010 1.92812 A36 1.90102 -0.00000 -0.00000 0.00001 0.00001 1.90103 A37 1.89786 -0.00000 0.00005 -0.00002 0.00002 1.89788 A38 1.89473 0.00000 -0.00001 -0.00000 -0.00001 1.89472 A39 1.98742 0.00000 0.00011 -0.00008 0.00003 1.98745 A40 2.13257 -0.00001 0.00006 -0.00008 -0.00003 2.13254 A41 2.16302 0.00001 -0.00015 0.00015 0.00000 2.16302 A42 1.92611 0.00002 0.00005 0.00000 0.00005 1.92617 A43 2.11159 -0.00001 -0.00002 0.00001 -0.00001 2.11158 A44 2.24518 -0.00001 -0.00003 -0.00001 -0.00004 2.24514 A45 1.99410 -0.00002 0.00001 -0.00006 -0.00005 1.99405 A46 2.08460 0.00001 -0.00001 0.00003 0.00002 2.08462 A47 2.20439 0.00001 -0.00000 0.00003 0.00003 2.20441 A48 2.11155 0.00001 0.00002 0.00002 0.00004 2.11159 A49 2.09051 0.00000 -0.00003 0.00002 -0.00001 2.09049 A50 2.08113 -0.00001 0.00001 -0.00004 -0.00003 2.08110 A51 2.10560 0.00001 -0.00001 0.00003 0.00002 2.10561 A52 2.09695 -0.00001 0.00002 -0.00004 -0.00002 2.09693 A53 2.08047 0.00000 -0.00001 0.00001 0.00000 2.08047 A54 2.08747 0.00001 -0.00003 0.00003 0.00000 2.08747 A55 2.10442 0.00000 -0.00002 0.00002 0.00001 2.10443 A56 2.09126 -0.00001 0.00004 -0.00005 -0.00001 2.09125 A57 2.09058 0.00001 -0.00003 0.00003 0.00000 2.09059 A58 2.09326 0.00001 -0.00003 0.00003 -0.00000 2.09326 A59 2.09934 -0.00001 0.00006 -0.00006 -0.00000 2.09934 A60 2.08848 0.00001 -0.00005 0.00004 -0.00001 2.08847 A61 2.09114 -0.00001 0.00005 -0.00005 -0.00000 2.09114 A62 2.10356 0.00000 -0.00000 0.00001 0.00001 2.10357 A63 2.10429 0.00001 0.00001 0.00001 0.00003 2.10431 A64 2.08213 -0.00001 -0.00002 -0.00004 -0.00006 2.08206 A65 2.09675 0.00001 0.00001 0.00003 0.00004 2.09678 A66 2.10523 -0.00000 0.00001 0.00001 0.00002 2.10526 A67 2.13003 -0.00001 -0.00000 -0.00005 -0.00005 2.12998 A68 2.04739 0.00001 -0.00001 0.00004 0.00002 2.04742 A69 2.08823 -0.00001 0.00001 -0.00003 -0.00002 2.08821 A70 2.09338 0.00001 0.00001 0.00004 0.00006 2.09343 A71 2.10153 -0.00000 -0.00003 -0.00001 -0.00003 2.10150 A72 2.07008 -0.00001 -0.00001 -0.00001 -0.00002 2.07006 A73 2.07333 -0.00001 0.00003 -0.00003 -0.00001 2.07333 A74 2.13977 0.00002 -0.00002 0.00005 0.00003 2.13980 A75 2.06375 -0.00001 0.00002 -0.00003 -0.00001 2.06374 A76 2.09467 0.00001 -0.00001 0.00003 0.00003 2.09470 A77 2.12476 -0.00000 -0.00001 -0.00000 -0.00002 2.12475 A78 2.07844 0.00000 -0.00002 0.00002 0.00000 2.07844 A79 2.12516 -0.00001 -0.00001 -0.00002 -0.00003 2.12513 A80 2.07958 0.00000 0.00003 0.00000 0.00003 2.07961 A81 2.07970 0.00001 -0.00001 0.00000 -0.00001 2.07969 A82 2.05464 0.00001 -0.00001 0.00003 0.00003 2.05467 A83 2.14878 -0.00001 0.00001 -0.00003 -0.00002 2.14876 A84 3.14030 -0.00000 -0.00004 -0.00001 -0.00005 3.14026 A85 3.14305 0.00002 -0.00036 0.00074 0.00038 3.14343 D1 -0.00071 -0.00001 -0.00050 0.00029 -0.00021 -0.00092 D2 3.12136 -0.00001 0.00031 -0.00026 0.00005 3.12141 D3 0.00727 0.00001 0.00040 -0.00020 0.00020 0.00747 D4 -3.11005 0.00000 0.00020 -0.00013 0.00007 -3.10998 D5 1.18036 0.00000 -0.00004 -0.00031 -0.00035 1.18001 D6 -0.94335 -0.00001 0.00012 -0.00053 -0.00041 -0.94376 D7 -3.03971 -0.00000 -0.00001 -0.00039 -0.00040 -3.04011 D8 0.00757 0.00000 0.00018 -0.00014 0.00004 0.00761 D9 3.08104 -0.00001 -0.00003 -0.00043 -0.00046 3.08058 D10 -0.00950 -0.00000 -0.00014 0.00011 -0.00003 -0.00953 D11 3.13762 0.00000 0.00006 0.00004 0.00010 3.13772 D12 -3.07517 0.00001 0.00012 0.00042 0.00054 -3.07463 D13 0.07196 0.00001 0.00031 0.00036 0.00067 0.07263 D14 -1.58520 0.00000 -0.00001 -0.00007 -0.00007 -1.58528 D15 2.56029 0.00000 -0.00015 0.00003 -0.00011 2.56018 D16 0.50586 0.00001 -0.00013 0.00004 -0.00009 0.50577 D17 1.47322 -0.00001 -0.00026 -0.00042 -0.00069 1.47253 D18 -0.66447 -0.00001 -0.00040 -0.00032 -0.00073 -0.66520 D19 -2.71890 -0.00000 -0.00039 -0.00032 -0.00070 -2.71961 D20 -0.00348 -0.00000 -0.00018 0.00014 -0.00004 -0.00352 D21 3.13147 -0.00000 0.00002 -0.00003 -0.00002 3.13145 D22 -0.00196 0.00000 0.00010 -0.00008 0.00002 -0.00194 D23 -3.13679 0.00000 -0.00010 0.00010 -0.00000 -3.13679 D24 0.00676 -0.00000 0.00002 -0.00002 0.00000 0.00677 D25 -3.14064 -0.00000 -0.00018 0.00005 -0.00013 -3.14077 D26 -0.00607 0.00001 0.00046 -0.00030 0.00016 -0.00591 D27 -3.12774 0.00000 -0.00037 0.00027 -0.00010 -3.12785 D28 0.01203 0.00000 -0.00014 0.00014 -0.00000 0.01202 D29 3.13942 -0.00000 -0.00017 0.00014 -0.00003 3.13940 D30 0.92664 -0.00001 -0.00008 -0.00055 -0.00063 0.92600 D31 3.05616 -0.00001 -0.00034 -0.00037 -0.00071 3.05545 D32 -1.11168 -0.00000 -0.00016 -0.00043 -0.00059 -1.11227 D33 3.05080 -0.00001 0.00002 -0.00065 -0.00063 3.05017 D34 -1.10286 -0.00001 -0.00023 -0.00048 -0.00071 -1.10357 D35 1.01248 -0.00000 -0.00006 -0.00054 -0.00059 1.01189 D36 -1.12746 0.00001 0.00003 -0.00050 -0.00047 -1.12793 D37 1.00207 0.00000 -0.00022 -0.00032 -0.00055 1.00152 D38 3.11741 0.00001 -0.00005 -0.00038 -0.00043 3.11698 D39 -0.99895 0.00000 0.00038 -0.00004 0.00034 -0.99861 D40 1.12408 0.00000 0.00021 0.00013 0.00034 1.12442 D41 -3.09470 0.00000 0.00015 0.00015 0.00031 -3.09439 D42 -3.11910 0.00000 0.00060 -0.00023 0.00036 -3.11873 D43 -0.99607 0.00000 0.00043 -0.00006 0.00037 -0.99570 D44 1.06834 0.00000 0.00037 -0.00004 0.00033 1.06867 D45 1.06102 -0.00000 0.00049 -0.00020 0.00029 1.06131 D46 -3.09914 -0.00000 0.00032 -0.00003 0.00029 -3.09885 D47 -1.03474 -0.00000 0.00027 -0.00001 0.00026 -1.03448 D48 -0.02923 -0.00000 0.00016 -0.00032 -0.00017 -0.02939 D49 -3.13485 -0.00000 0.00016 -0.00018 -0.00001 -3.13486 D50 2.04079 -0.00001 0.00011 -0.00033 -0.00021 2.04058 D51 -1.06483 -0.00000 0.00012 -0.00018 -0.00006 -1.06489 D52 -2.12938 0.00000 0.00020 -0.00026 -0.00006 -2.12943 D53 1.04819 0.00001 0.00021 -0.00011 0.00009 1.04828 D54 1.01006 -0.00000 0.00033 0.00037 0.00070 1.01076 D55 3.10518 0.00000 0.00034 0.00042 0.00077 3.10594 D56 -1.08237 -0.00000 0.00024 0.00040 0.00064 -1.08174 D57 -1.12312 0.00000 0.00085 -0.00002 0.00083 -1.12229 D58 0.97200 0.00001 0.00086 0.00004 0.00090 0.97289 D59 3.06763 0.00000 0.00075 0.00001 0.00077 3.06840 D60 3.09163 0.00000 0.00066 0.00011 0.00078 3.09241 D61 -1.09644 0.00000 0.00067 0.00017 0.00084 -1.09560 D62 0.99920 -0.00000 0.00057 0.00015 0.00071 0.99991 D63 2.35418 -0.00001 -0.00110 -0.00001 -0.00111 2.35307 D64 -0.80894 -0.00000 -0.00020 -0.00062 -0.00083 -0.80977 D65 -1.79095 -0.00000 -0.00135 0.00018 -0.00117 -1.79211 D66 1.32912 -0.00000 -0.00045 -0.00043 -0.00088 1.32824 D67 0.29097 -0.00000 -0.00116 0.00004 -0.00112 0.28985 D68 -2.87215 -0.00000 -0.00026 -0.00057 -0.00084 -2.87298 D69 -0.01233 -0.00001 -0.00024 0.00008 -0.00015 -0.01248 D70 -3.13858 -0.00001 -0.00021 0.00008 -0.00012 -3.13871 D71 3.10262 0.00000 -0.00002 0.00000 -0.00002 3.10261 D72 -0.02363 0.00000 0.00001 0.00000 0.00001 -0.02362 D73 2.85383 0.00000 0.00014 0.00002 0.00016 2.85399 D74 -0.28998 0.00000 0.00019 0.00002 0.00020 -0.28977 D75 -0.30382 0.00000 0.00011 0.00002 0.00013 -0.30369 D76 2.83556 0.00000 0.00016 0.00001 0.00017 2.83573 D77 3.12667 0.00000 0.00005 0.00004 0.00009 3.12676 D78 -0.03520 0.00000 0.00010 -0.00001 0.00008 -0.03511 D79 -0.01272 0.00000 0.00000 0.00004 0.00004 -0.01268 D80 3.10860 0.00000 0.00005 -0.00001 0.00004 3.10864 D81 -3.13011 -0.00000 -0.00005 -0.00002 -0.00007 -3.13018 D82 0.00453 -0.00000 -0.00003 -0.00000 -0.00004 0.00449 D83 0.00931 -0.00000 -0.00001 -0.00002 -0.00003 0.00929 D84 -3.13924 0.00000 0.00001 -0.00001 0.00001 -3.13923 D85 0.00703 -0.00000 0.00001 -0.00002 -0.00001 0.00701 D86 3.13879 -0.00000 0.00001 -0.00005 -0.00004 3.13874 D87 -3.11448 0.00000 -0.00003 0.00002 -0.00001 -3.11449 D88 0.01728 -0.00000 -0.00004 -0.00000 -0.00004 0.01724 D89 3.14021 -0.00000 -0.00002 -0.00005 -0.00007 3.14014 D90 0.00216 -0.00000 -0.00002 -0.00001 -0.00003 0.00213 D91 0.00837 -0.00000 -0.00002 -0.00002 -0.00004 0.00833 D92 -3.12968 0.00000 -0.00002 0.00002 -0.00000 -3.12968 D93 3.13963 0.00000 0.00002 0.00007 0.00009 3.13972 D94 0.00085 0.00000 0.00001 0.00003 0.00004 0.00089 D95 -0.00551 0.00000 0.00002 0.00003 0.00005 -0.00546 D96 3.13889 -0.00000 0.00000 -0.00000 0.00000 3.13890 D97 -0.00029 -0.00000 -0.00001 -0.00001 -0.00002 -0.00032 D98 -3.13487 -0.00000 -0.00003 -0.00003 -0.00005 -3.13492 D99 3.13846 0.00000 0.00001 0.00002 0.00003 3.13849 D100 0.00389 0.00000 -0.00001 0.00001 -0.00001 0.00388 D101 -3.10780 0.00000 -0.00001 0.00008 0.00007 -3.10773 D102 0.02437 0.00000 0.00009 0.00002 0.00011 0.02448 D103 -0.00053 -0.00000 -0.00002 -0.00006 -0.00008 -0.00061 D104 3.13165 -0.00000 0.00009 -0.00013 -0.00004 3.13161 D105 -0.02313 -0.00000 -0.00001 -0.00010 -0.00011 -0.02324 D106 3.10540 0.00000 0.00002 -0.00004 -0.00002 3.10538 D107 -3.12989 0.00000 -0.00000 0.00005 0.00004 -3.12984 D108 -0.00135 0.00000 0.00002 0.00011 0.00013 -0.00122 D109 3.14149 0.00000 0.00005 -0.00004 0.00001 3.14150 D110 0.00208 -0.00000 -0.00003 -0.00001 -0.00004 0.00205 D111 0.00936 0.00000 -0.00006 0.00003 -0.00003 0.00933 D112 -3.13005 -0.00000 -0.00014 0.00006 -0.00008 -3.13013 D113 -3.14113 0.00000 -0.00001 0.00006 0.00006 -3.14107 D114 -0.00096 -0.00000 -0.00006 0.00004 -0.00002 -0.00098 D115 -0.00172 0.00000 0.00007 0.00004 0.00011 -0.00161 D116 3.13845 0.00000 0.00002 0.00001 0.00002 3.13847 D117 -0.00016 -0.00000 -0.00006 0.00001 -0.00006 -0.00022 D118 3.14051 -0.00000 -0.00007 -0.00002 -0.00008 3.14042 D119 -3.14030 0.00000 -0.00001 0.00004 0.00003 -3.14027 D120 0.00037 0.00000 -0.00001 0.00001 0.00000 0.00037 D121 3.13042 -0.00000 0.00005 -0.00002 0.00003 3.13045 D122 0.00171 -0.00000 0.00002 -0.00008 -0.00006 0.00165 D123 -0.01027 0.00000 0.00005 0.00000 0.00005 -0.01022 D124 -3.13898 -0.00000 0.00002 -0.00006 -0.00004 -3.13901 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.002916 0.000006 NO RMS Displacement 0.000752 0.000004 NO Predicted change in Energy=-9.256938D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963606 7.933161 6.651363 2 9 0 -2.033188 10.792102 2.893207 3 9 0 2.330324 9.570509 -0.073395 4 8 0 1.107501 8.410435 4.416061 5 7 0 1.140328 11.152336 5.064276 6 7 0 2.169363 10.875417 5.889536 7 7 0 2.738298 12.509122 4.434901 8 7 0 -0.478872 7.355905 6.488328 9 7 0 3.707054 4.242347 12.057007 10 6 0 3.100588 11.713510 5.476142 11 6 0 1.499869 12.121859 4.201339 12 6 0 -0.086387 10.386881 5.130429 13 6 0 -0.046945 9.169577 4.171207 14 6 0 -1.327873 8.298385 4.357716 15 6 0 -1.294044 7.069132 3.439776 16 6 0 -1.457954 7.852390 5.790730 17 6 0 -2.195485 7.249321 8.027302 18 6 0 -0.874557 7.013867 7.766607 19 6 0 2.936131 4.714539 11.334110 20 6 0 0.108829 6.431784 8.698251 21 6 0 -0.140740 6.388474 10.075659 22 6 0 0.780881 5.823902 10.943073 23 6 0 1.975894 5.299895 10.436911 24 6 0 2.241332 5.347115 9.064523 25 6 0 1.310574 5.910737 8.204398 26 6 0 0.048761 9.668672 2.734378 27 6 0 1.163754 9.371311 1.952119 28 6 0 1.248256 9.869512 0.660804 29 6 0 0.261029 10.664943 0.101316 30 6 0 -0.855976 10.968469 0.873147 31 6 0 -0.939862 10.468523 2.161556 32 1 0 4.073020 11.757252 5.944960 33 1 0 0.833185 12.505331 3.440863 34 1 0 1.010943 8.011331 5.298160 35 1 0 -2.196948 8.914086 4.110787 36 1 0 -2.752352 7.040877 8.928518 37 1 0 -1.053423 6.815505 10.477669 38 1 0 0.587751 5.793327 12.009377 39 1 0 3.170579 4.941191 8.680962 40 1 0 1.505599 5.945788 7.138844 41 1 0 1.961018 8.761735 2.357374 42 1 0 0.371530 11.034088 -0.911121 43 1 0 -1.661175 11.586164 0.493117 44 1 0 -0.929597 11.037311 4.890618 45 1 0 -0.180201 10.044401 6.162723 46 1 0 -0.400795 6.477244 3.648798 47 1 0 -2.177120 6.447723 3.604059 48 1 0 -1.274650 7.375526 2.391475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812791 0.000000 3 F 8.713724 5.416018 0.000000 4 O 4.668863 4.225560 4.795444 0.000000 5 N 5.451991 3.861932 5.505809 2.817673 0.000000 6 N 5.965285 5.162012 6.106164 3.061832 1.347832 7 N 7.639623 5.300194 5.396909 4.411246 2.188719 8 N 2.556111 5.210397 7.473437 2.814765 4.366076 9 N 9.345630 12.642187 13.320336 9.083759 10.160428 10 C 7.242004 5.820326 5.998593 4.000809 2.080184 11 C 6.593210 3.995241 5.047018 3.738279 1.346813 12 C 4.075827 2.993225 5.795407 2.417029 1.447456 13 C 4.023284 2.865490 4.881476 1.403210 2.477604 14 C 2.840744 2.976724 5.885190 2.438649 3.838787 15 C 3.721327 3.834785 5.633410 2.918843 5.023716 16 C 1.736145 4.167546 7.189642 2.963561 4.262447 17 C 1.717806 6.239918 9.565153 5.029808 5.927959 18 C 2.540275 6.274354 8.847221 4.135833 5.337535 19 C 8.191126 11.527348 12.412841 8.053753 9.164112 20 C 3.985441 7.569620 9.577495 4.821779 6.045939 21 C 4.698982 8.634867 10.919469 6.138199 7.032032 22 C 6.073626 9.869263 11.738842 7.028422 7.942396 23 C 6.757450 10.156011 11.350344 6.832291 7.988394 24 C 6.293040 9.273864 10.067101 5.681346 7.135459 25 C 4.977020 7.950926 9.108001 4.543262 6.112586 26 C 5.237282 2.371041 3.619220 2.352052 2.970051 27 C 6.417653 3.622807 2.345906 2.645271 3.585822 28 C 7.574697 4.074637 1.341388 4.031213 4.587794 29 C 7.795128 3.615834 2.347401 4.941290 5.063763 30 C 6.858788 2.344691 3.605931 4.790722 4.645923 31 C 5.539131 1.354761 4.061472 3.675625 3.636011 32 H 8.039701 6.894236 6.636221 4.725783 3.121251 33 H 6.754825 3.383958 4.817117 4.218345 2.135510 34 H 4.199323 4.773178 5.746774 0.972989 3.152357 35 H 2.829224 2.244162 6.199553 3.356523 4.129929 36 H 2.454839 7.142399 10.642701 6.093966 6.854883 37 H 4.420246 8.619591 11.417739 6.629969 7.274989 38 H 6.774905 10.722017 12.778774 8.048468 8.789695 39 H 7.120350 9.737067 9.938581 5.872080 7.468645 40 H 4.915392 7.350865 8.113888 3.694119 5.616529 41 H 6.586106 4.512559 2.588270 2.256123 3.703488 42 H 8.827799 4.507120 2.584709 5.983651 6.025811 43 H 7.277689 2.555261 4.507312 5.756763 5.378859 44 H 4.107696 2.295145 6.117190 3.357894 2.080380 45 H 3.527527 3.831756 6.739175 2.716404 2.043992 46 H 4.207504 4.674786 5.557160 2.569217 5.122023 47 H 3.480107 4.404505 6.602464 3.911563 5.938946 48 H 4.616294 3.535549 4.887677 3.293119 5.219222 6 7 8 9 10 6 N 0.000000 7 N 2.260230 0.000000 8 N 4.445072 6.412674 0.000000 9 N 9.186937 11.286034 7.630623 0.000000 10 C 1.319270 1.359572 5.729378 9.974661 0.000000 11 C 2.202691 1.318420 5.644470 11.343275 2.086665 12 C 2.429675 3.600905 3.344360 10.006147 3.469333 13 C 3.282463 4.356566 2.974057 10.027759 4.252224 14 C 4.606325 5.854060 2.479632 10.053905 5.703089 15 C 5.699502 6.844235 3.168661 10.356562 6.710426 16 C 4.722911 6.413420 1.300670 8.886842 5.982267 17 C 6.063870 8.056865 2.307934 7.753733 7.381449 18 C 5.263119 7.372301 1.381142 6.861487 6.567697 19 C 8.257587 10.411232 6.490044 1.157526 9.128441 20 C 5.646287 7.875551 2.466405 5.387216 6.872353 21 C 6.556894 8.807346 3.730845 4.830851 7.747114 22 C 7.279006 9.533097 4.876348 3.507799 8.363961 23 C 7.197395 9.411606 5.083735 2.596158 8.185879 24 C 6.375567 8.542525 4.251062 3.510529 7.358382 25 C 5.544741 7.732153 2.869761 4.834174 6.657304 26 C 3.988510 4.265389 4.440656 11.390326 4.583915 27 C 4.333225 4.299913 5.228506 11.613932 4.653596 28 C 5.403695 4.840617 6.577327 12.945428 5.478954 29 C 6.098322 5.321449 7.231259 14.002263 6.168577 30 C 5.858796 5.289471 6.687531 13.825363 6.115312 31 C 4.871414 4.781318 5.349940 12.580900 5.372309 32 H 2.098717 2.151063 6.355063 9.693547 1.080430 33 H 3.230788 2.148856 6.125775 12.279005 3.148088 34 H 3.145576 4.894803 2.016341 8.194892 4.254929 35 H 5.106412 6.114408 3.321508 10.946452 6.145311 36 H 6.939913 8.957764 3.349997 7.703450 8.246775 37 H 6.922442 9.127402 4.066570 5.637161 8.140118 38 H 8.110585 10.348886 5.836208 3.483943 9.167665 39 H 6.633968 8.688469 4.894587 3.489107 7.492668 40 H 5.128606 7.204736 2.519867 5.651234 6.210892 41 H 4.121556 4.354675 4.999420 10.842342 4.442781 42 H 7.036072 6.029699 8.306868 15.014187 6.979004 43 H 6.655789 5.978702 7.432058 14.713024 6.893558 44 H 3.260000 3.978361 4.038388 10.909959 4.128253 45 H 2.507124 4.192595 2.724561 9.138772 3.744448 46 H 5.565118 6.845101 2.973394 9.621183 6.558761 47 H 6.612095 7.848070 3.468118 10.532783 7.686833 48 H 6.028839 6.828847 4.173469 11.316214 6.890282 11 12 13 14 15 11 C 0.000000 12 C 2.527759 0.000000 13 C 3.333093 1.550319 0.000000 14 C 4.758102 2.549547 1.560301 0.000000 15 C 5.823742 3.914613 2.549925 1.534542 0.000000 16 C 5.431689 2.956491 2.519679 1.506439 2.483413 17 C 7.213547 4.762820 4.813842 3.913968 4.678724 18 C 6.666379 4.352915 4.273047 3.670969 4.347469 19 C 10.383047 8.932902 8.947251 8.927248 9.260616 20 C 7.384725 5.330127 5.292816 4.938477 5.479582 21 C 8.370838 6.359679 6.527319 6.144259 6.769664 22 C 9.253765 7.440414 7.598487 7.344170 7.883868 23 C 9.254628 7.634735 7.637104 7.540718 7.923547 24 C 8.372424 6.804015 6.617550 6.603275 6.863090 25 C 7.391776 5.606840 5.359993 5.240155 5.552255 26 C 3.205591 2.505025 1.524052 2.531410 3.009704 27 C 3.568960 3.563129 2.535910 3.625779 3.681565 28 C 4.203780 4.693239 3.806624 4.772006 4.693411 29 C 4.524104 5.048761 4.346836 5.122710 5.147176 30 C 4.237591 4.365198 3.842882 4.415230 4.688743 31 C 3.584204 3.090193 2.554067 3.111780 3.648993 32 H 3.129578 4.454442 5.178453 6.607023 7.553794 33 H 1.081592 2.861481 3.526369 4.817591 5.837582 34 H 4.282348 2.622119 1.931499 2.537104 3.107137 35 H 4.895351 2.768259 2.165973 1.093323 2.160867 36 H 8.139040 5.720891 5.872189 4.950020 5.679238 37 H 8.606335 6.502528 6.806330 6.303022 7.046571 38 H 10.091964 8.299104 8.557968 8.276040 8.866053 39 H 8.626719 7.271152 6.969190 7.085003 7.206318 40 H 6.839066 5.127520 4.648664 4.614970 4.773155 41 H 3.860479 3.810879 2.736465 3.877224 3.825170 42 H 5.347302 6.093348 5.429694 6.175167 6.117623 43 H 4.902049 5.042113 4.687641 5.084851 5.405660 44 H 2.748391 1.091591 2.187477 2.818568 4.240779 45 H 3.314437 1.091662 2.179268 2.761118 4.184174 46 H 5.981597 4.192772 2.765281 2.163005 1.091749 47 H 6.787696 4.713590 3.502541 2.171214 1.092228 48 H 5.788026 4.240530 2.809507 2.172695 1.092331 16 17 18 19 20 16 C 0.000000 17 C 2.431029 0.000000 18 C 2.224312 1.366840 0.000000 19 C 7.738421 6.610112 5.703975 0.000000 20 C 3.595360 2.535430 1.474391 4.229695 0.000000 21 C 4.715795 3.026351 2.502264 3.721948 1.400505 22 C 5.972754 4.403668 3.774444 2.455340 2.420826 23 C 6.316134 5.196814 4.265359 1.438632 2.791065 24 C 5.538848 4.937566 3.764493 2.456405 2.420378 25 C 4.154583 3.757076 2.486635 3.724033 1.399846 26 C 3.861393 6.237383 5.764012 10.336137 6.785929 27 C 4.890338 7.259144 6.597009 10.623023 7.433975 28 C 6.140724 8.543421 7.946916 11.972558 8.815715 29 C 6.575317 8.973416 8.566014 12.989963 9.583845 30 C 5.852772 8.173633 7.947264 12.764148 9.096406 31 C 4.503718 6.807851 6.584490 11.500757 7.753928 32 H 6.772253 7.996984 7.092011 8.940653 7.187213 33 H 5.693949 7.604860 7.196153 11.288143 8.065531 34 H 2.522567 4.279025 3.262403 7.141980 3.856085 35 H 2.120264 4.255648 4.327190 9.806177 5.702917 36 H 3.489948 1.079694 2.208367 6.599815 2.934344 37 H 4.817280 2.738029 2.724188 4.589563 2.159723 38 H 6.862669 5.071809 4.650716 2.671078 3.405958 39 H 6.184807 5.877872 4.636286 2.673113 3.405360 40 H 3.772955 4.023254 2.683285 4.600289 2.149164 41 H 4.929930 7.191105 6.352584 9.895071 7.004712 42 H 7.641009 10.040390 9.644577 14.016403 10.657872 43 H 6.484371 8.709630 8.627186 13.633840 9.850116 44 H 3.351579 5.078398 4.945952 9.820382 6.065252 45 H 2.564361 3.917971 3.498387 8.053707 4.423058 46 H 2.756172 4.794613 4.179565 8.561906 5.075309 47 H 2.696630 4.495328 4.398181 9.428836 5.583601 48 H 3.437431 5.711953 5.402121 10.236320 6.525342 21 22 23 24 25 21 C 0.000000 22 C 1.385834 0.000000 23 C 2.407415 1.399585 0.000000 24 C 2.789461 2.426765 1.398619 0.000000 25 C 2.415815 2.790780 2.408296 1.387009 0.000000 26 C 8.043011 9.094005 9.062509 7.972074 6.755395 27 C 8.751624 9.673053 9.446041 8.242671 7.147596 28 C 10.133432 11.059406 10.815874 9.594830 8.519483 29 C 10.859886 11.884848 11.770685 10.608486 9.453251 30 C 10.304084 11.425816 11.472480 10.406324 9.166342 31 C 8.939711 10.082088 10.183214 9.165139 7.896443 32 H 7.977608 8.427571 8.140824 7.360477 6.849665 33 H 9.076617 10.046262 10.107857 9.211323 8.149100 34 H 5.175378 6.058284 5.889802 4.774661 3.598401 35 H 6.796059 8.068261 8.396121 7.547259 6.170938 36 H 2.926103 4.245374 5.259523 5.274865 4.278894 37 H 1.084876 2.136480 3.387550 3.874088 3.402183 38 H 2.150387 1.084085 2.154777 3.406699 3.874806 39 H 3.873583 3.406901 2.153903 1.084155 2.150988 40 H 3.395775 3.874562 3.393464 2.146614 1.083821 41 H 8.343960 9.150836 8.789964 7.531537 6.537503 42 H 11.939576 12.955135 12.815334 11.634057 10.498724 43 H 11.006944 12.180677 12.313590 11.297092 10.025249 44 H 7.008468 8.169307 8.492419 7.736576 6.502404 45 H 5.355224 6.448878 6.740012 6.028993 4.845412 46 H 6.432733 7.418198 7.287886 6.130914 4.899307 47 H 6.784686 7.937257 8.077927 7.109903 5.797886 48 H 7.829860 8.930989 8.922069 7.810643 6.528328 26 27 28 29 30 26 C 0.000000 27 C 1.394116 0.000000 28 C 2.403920 1.386665 0.000000 29 C 2.823230 2.431844 1.385768 0.000000 30 C 2.443809 2.791845 2.383398 1.391241 0.000000 31 C 1.394727 2.381793 2.720098 2.392762 1.384550 32 H 5.555598 5.486285 6.282130 7.062053 7.116212 33 H 3.026727 3.485357 3.853382 3.855771 3.436332 34 H 3.200868 3.615092 5.001423 5.883130 5.640106 35 H 2.739911 4.020350 4.968365 5.018267 4.062143 36 H 7.288272 8.332884 9.610470 10.006689 9.160307 37 H 8.325499 9.172406 10.535442 11.145163 10.465799 38 H 10.066500 10.690285 12.076492 12.870171 12.364548 39 H 8.213202 8.302448 9.607633 10.716210 10.653788 40 H 5.948240 6.225206 7.578050 8.564238 8.370383 41 H 2.149743 1.082334 2.147918 3.406165 3.874024 42 H 3.906175 3.404495 2.143789 1.083285 2.166723 43 H 3.409385 3.874852 3.382277 2.167262 1.083658 44 H 2.734909 3.973971 4.898788 4.949107 4.018735 45 H 3.456465 4.470844 5.687019 6.109044 5.412041 46 H 3.350145 3.701642 4.811960 5.528061 5.299295 47 H 4.010662 4.736846 5.666092 5.999894 5.444304 48 H 2.669741 3.181510 3.947182 4.292250 3.922990 31 32 33 34 35 31 C 0.000000 32 H 6.411237 0.000000 33 H 2.988128 4.162530 0.000000 34 H 4.436409 4.881249 4.865921 0.000000 35 H 2.792139 7.124625 4.746319 3.537710 0.000000 36 H 7.799080 8.816548 8.534089 5.318239 5.198839 37 H 9.083787 8.440778 9.243919 5.702536 6.800654 38 H 11.007754 9.191989 10.887179 7.080894 8.937641 39 H 9.484186 7.399919 9.494117 5.053032 8.092018 40 H 7.156033 6.464529 7.560080 2.810564 5.629279 41 H 3.371436 5.128786 4.057150 3.180247 4.515124 42 H 3.388356 7.824950 4.617082 6.935494 6.025864 43 H 2.133800 7.914092 3.969371 6.558056 4.529303 44 H 2.787724 5.162958 2.713719 3.617781 2.592759 45 H 4.094668 4.590334 3.806790 2.509914 3.091169 46 H 4.293342 7.291493 6.156604 2.658350 3.062319 47 H 4.447298 8.528492 6.766327 3.934285 2.517959 48 H 3.119548 7.773311 5.644385 3.751934 2.484720 36 37 38 39 40 36 H 0.000000 37 H 2.310200 0.000000 38 H 4.712150 2.466663 0.000000 39 H 6.288964 4.958165 4.298311 0.000000 40 H 4.746820 4.295667 4.958607 2.481834 0.000000 41 H 8.267838 8.877717 10.191097 7.486478 5.567712 42 H 11.069005 12.228306 13.944590 11.703253 9.590560 43 H 9.643977 11.082412 13.085828 11.599238 9.274049 44 H 5.966453 7.003865 8.970978 8.266851 6.075221 45 H 4.825633 5.459583 7.269439 6.603939 4.537991 46 H 5.807146 6.868321 8.446553 6.358997 4.012132 47 H 5.388189 6.974559 8.872548 7.526119 5.129236 48 H 6.710329 8.108582 9.923504 8.077357 5.684316 41 42 43 44 45 41 H 0.000000 42 H 4.286388 0.000000 43 H 4.957130 2.531513 0.000000 44 H 4.466679 5.945848 4.491599 0.000000 45 H 4.550904 7.164018 6.059270 1.779246 0.000000 46 H 3.530557 6.492624 6.135792 4.755623 4.369564 47 H 4.902353 6.922226 6.028909 4.927055 4.844641 48 H 3.520268 5.196357 4.634937 4.446734 4.747949 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775216 1.773593 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367323 0.0722996 0.0649757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1011866543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000640 0.000314 -0.000220 Rot= 1.000000 -0.000008 -0.000010 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1836. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2260 262. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1836. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1278 223. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278496 A.U. after 7 cycles NFock= 7 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 0.000011818 -0.000008549 -0.000007683 2 9 0.000001756 -0.000000271 -0.000005204 3 9 0.000014708 0.000002065 -0.000008836 4 8 0.000009326 -0.000004092 -0.000005965 5 7 -0.000016337 0.000048193 0.000002523 6 7 0.000013096 -0.000008164 0.000011165 7 7 0.000008244 0.000006383 0.000008622 8 7 -0.000011417 -0.000002830 0.000002634 9 7 -0.000009745 0.000010149 -0.000011771 10 6 -0.000015706 0.000003429 -0.000005218 11 6 -0.000014287 -0.000038632 0.000008278 12 6 0.000002923 -0.000039412 -0.000012774 13 6 -0.000027587 0.000038659 -0.000009950 14 6 0.000024292 -0.000006541 0.000002077 15 6 0.000009667 0.000003681 0.000010561 16 6 -0.000006480 -0.000004597 0.000001805 17 6 0.000001129 -0.000000691 -0.000000496 18 6 0.000004001 -0.000006596 -0.000000212 19 6 0.000023515 -0.000016406 0.000024630 20 6 0.000009610 -0.000004552 0.000004586 21 6 0.000004317 -0.000004606 -0.000025028 22 6 0.000017517 -0.000008107 -0.000011346 23 6 -0.000015855 0.000010369 -0.000006466 24 6 -0.000004751 0.000003270 0.000011034 25 6 -0.000015991 0.000007996 0.000007205 26 6 0.000002453 -0.000009545 0.000000323 27 6 0.000010817 -0.000003545 -0.000002699 28 6 -0.000031735 0.000008753 0.000027099 29 6 0.000020512 0.000000848 -0.000014174 30 6 0.000000443 -0.000003316 0.000006074 31 6 -0.000011894 0.000005205 0.000008298 32 1 -0.000003002 0.000007017 0.000002550 33 1 -0.000001403 0.000009800 -0.000000672 34 1 -0.000001632 -0.000002110 0.000003615 35 1 -0.000003760 0.000001951 -0.000003411 36 1 0.000000240 -0.000003286 -0.000003599 37 1 -0.000003906 -0.000001792 -0.000001146 38 1 0.000001968 -0.000002921 -0.000001514 39 1 0.000000572 0.000002376 0.000003634 40 1 0.000000443 0.000001981 -0.000002729 41 1 0.000002022 0.000006166 -0.000001242 42 1 -0.000002064 0.000001858 0.000004593 43 1 -0.000001369 -0.000000728 -0.000001458 44 1 -0.000005367 0.000006478 -0.000005945 45 1 0.000006473 0.000001992 0.000006727 46 1 0.000000014 0.000001747 -0.000004473 47 1 -0.000002724 -0.000007277 -0.000002103 48 1 0.000005138 -0.000001800 -0.000001920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048193 RMS 0.000011424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021220 RMS 0.000005046 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.08D-07 DEPred=-9.26D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 4.42D-03 DXMaxT set to 3.64D-01 ITU= 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00287 0.00316 0.00693 0.00972 Eigenvalues --- 0.01066 0.01105 0.01254 0.01484 0.01628 Eigenvalues --- 0.01679 0.01794 0.01862 0.02095 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02202 Eigenvalues --- 0.02204 0.02210 0.02215 0.02222 0.02233 Eigenvalues --- 0.02242 0.02258 0.02265 0.02268 0.02329 Eigenvalues --- 0.02365 0.02453 0.02466 0.02550 0.02896 Eigenvalues --- 0.03315 0.04463 0.04810 0.05010 0.05447 Eigenvalues --- 0.05590 0.05670 0.05702 0.05869 0.05974 Eigenvalues --- 0.06999 0.08096 0.08166 0.09332 0.12686 Eigenvalues --- 0.15531 0.15935 0.15982 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16022 0.16090 0.16139 0.16414 0.17468 Eigenvalues --- 0.18743 0.19185 0.20778 0.22023 0.22338 Eigenvalues --- 0.22766 0.23005 0.23384 0.23544 0.24054 Eigenvalues --- 0.24368 0.24632 0.24672 0.24827 0.24993 Eigenvalues --- 0.25000 0.25044 0.25245 0.25959 0.26384 Eigenvalues --- 0.26701 0.28358 0.28927 0.29447 0.30700 Eigenvalues --- 0.31013 0.32935 0.33816 0.34497 0.34577 Eigenvalues --- 0.34585 0.34676 0.34833 0.35011 0.35349 Eigenvalues --- 0.35426 0.35493 0.35528 0.35544 0.35556 Eigenvalues --- 0.35624 0.35732 0.35847 0.36075 0.36436 Eigenvalues --- 0.37599 0.39891 0.40327 0.41973 0.42542 Eigenvalues --- 0.43060 0.43338 0.44793 0.45802 0.46690 Eigenvalues --- 0.46816 0.46840 0.47133 0.47211 0.47489 Eigenvalues --- 0.47815 0.48183 0.49163 0.50059 0.52819 Eigenvalues --- 0.53544 0.53623 0.54270 0.56206 0.60337 Eigenvalues --- 0.64675 0.70925 1.30281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.82513701D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.32298 -0.15163 -0.13327 -0.03354 -0.01718 RFO-DIIS coefs: 0.00557 0.01347 -0.00307 -0.00334 0.00000 Iteration 1 RMS(Cart)= 0.00041570 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28084 -0.00001 -0.00001 -0.00003 -0.00004 3.28080 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00001 3.24617 R3 2.56013 -0.00000 -0.00002 -0.00000 -0.00002 2.56011 R4 2.53486 0.00002 0.00002 0.00002 0.00004 2.53490 R5 2.65168 0.00001 0.00003 0.00001 0.00003 2.65172 R6 1.83868 0.00000 0.00000 0.00001 0.00001 1.83869 R7 2.54703 0.00002 -0.00000 0.00003 0.00003 2.54706 R8 2.54511 -0.00002 -0.00000 -0.00003 -0.00004 2.54507 R9 2.73530 0.00000 0.00002 0.00001 0.00003 2.73532 R10 2.49306 -0.00000 -0.00001 -0.00000 -0.00001 2.49305 R11 2.56922 -0.00001 0.00002 -0.00002 -0.00000 2.56921 R12 2.49145 0.00001 -0.00000 0.00002 0.00002 2.49147 R13 2.45791 -0.00001 0.00001 -0.00001 0.00000 2.45791 R14 2.60998 -0.00000 -0.00000 -0.00000 -0.00001 2.60997 R15 2.18741 -0.00002 0.00001 -0.00002 -0.00001 2.18740 R16 2.04172 0.00000 -0.00001 0.00001 0.00000 2.04172 R17 2.04391 0.00000 -0.00001 0.00001 0.00001 2.04392 R18 2.92968 -0.00001 -0.00002 -0.00003 -0.00005 2.92963 R19 2.06281 0.00001 -0.00001 0.00002 0.00001 2.06282 R20 2.06294 0.00000 -0.00001 0.00001 0.00001 2.06295 R21 2.94854 -0.00001 0.00005 -0.00004 0.00001 2.94855 R22 2.88004 -0.00001 -0.00005 0.00000 -0.00005 2.87999 R23 2.89986 -0.00001 -0.00003 -0.00001 -0.00004 2.89983 R24 2.84676 0.00000 -0.00003 0.00001 -0.00002 2.84674 R25 2.06608 0.00001 -0.00001 0.00002 0.00001 2.06609 R26 2.06311 -0.00000 -0.00001 -0.00001 -0.00002 2.06309 R27 2.06401 0.00001 0.00000 0.00002 0.00002 2.06403 R28 2.06421 0.00000 -0.00001 0.00001 0.00000 2.06421 R29 2.58295 -0.00000 0.00001 -0.00000 0.00000 2.58296 R30 2.04033 -0.00000 -0.00000 0.00000 -0.00000 2.04032 R31 2.78620 -0.00000 0.00002 -0.00002 -0.00000 2.78619 R32 2.71862 0.00002 -0.00000 0.00004 0.00004 2.71866 R33 2.64657 -0.00002 -0.00001 -0.00003 -0.00004 2.64653 R34 2.64533 -0.00002 -0.00001 -0.00003 -0.00004 2.64529 R35 2.61885 0.00001 0.00002 -0.00000 0.00002 2.61887 R36 2.05012 0.00000 -0.00001 0.00001 0.00000 2.05012 R37 2.64483 -0.00002 -0.00002 -0.00002 -0.00004 2.64479 R38 2.04862 -0.00000 -0.00001 0.00000 -0.00001 2.04862 R39 2.64301 -0.00001 -0.00001 -0.00001 -0.00002 2.64299 R40 2.62107 0.00001 0.00002 -0.00000 0.00001 2.62108 R41 2.04876 -0.00000 -0.00001 -0.00000 -0.00001 2.04875 R42 2.04813 0.00000 -0.00000 0.00001 0.00000 2.04813 R43 2.63450 0.00000 0.00001 0.00000 0.00001 2.63451 R44 2.63565 0.00001 -0.00001 0.00002 0.00001 2.63566 R45 2.62042 -0.00001 -0.00002 -0.00001 -0.00003 2.62039 R46 2.04531 -0.00000 0.00001 -0.00001 -0.00000 2.04531 R47 2.61872 -0.00001 0.00001 -0.00002 -0.00001 2.61871 R48 2.62906 0.00001 -0.00001 0.00001 0.00000 2.62907 R49 2.04711 -0.00000 0.00000 -0.00001 -0.00001 2.04710 R50 2.61642 0.00000 0.00002 -0.00000 0.00001 2.61643 R51 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04782 A1 1.56155 0.00000 -0.00002 0.00003 0.00001 1.56156 A2 1.87388 -0.00000 0.00007 -0.00006 0.00001 1.87388 A3 1.91388 0.00000 0.00002 -0.00001 0.00002 1.91390 A4 2.10646 -0.00000 -0.00009 0.00002 -0.00007 2.10638 A5 2.26038 -0.00000 0.00006 -0.00003 0.00003 2.26040 A6 1.78905 -0.00001 -0.00005 0.00001 -0.00004 1.78901 A7 1.78656 -0.00000 -0.00005 0.00002 -0.00003 1.78652 A8 1.95548 0.00001 -0.00002 0.00002 0.00000 1.95548 A9 2.00826 0.00000 0.00006 -0.00002 0.00004 2.00830 A10 2.12358 0.00000 -0.00002 0.00002 -0.00000 2.12358 A11 2.15132 -0.00001 -0.00004 -0.00000 -0.00004 2.15128 A12 1.92698 0.00000 0.00002 -0.00001 0.00001 1.92699 A13 2.14263 0.00001 -0.00002 0.00005 0.00003 2.14266 A14 2.21356 -0.00001 0.00001 -0.00005 -0.00004 2.21352 A15 1.94485 0.00001 -0.00005 0.00006 0.00000 1.94485 A16 1.90658 -0.00000 0.00001 -0.00004 -0.00002 1.90656 A17 1.85663 -0.00001 -0.00005 -0.00005 -0.00010 1.85652 A18 1.93006 -0.00000 0.00005 -0.00003 0.00001 1.93008 A19 1.91870 0.00001 0.00003 0.00004 0.00007 1.91877 A20 1.90529 0.00000 0.00001 0.00003 0.00004 1.90533 A21 1.91533 0.00000 -0.00002 -0.00000 -0.00002 1.91531 A22 1.93102 -0.00000 -0.00005 -0.00006 -0.00010 1.93091 A23 1.86504 -0.00000 0.00001 -0.00005 -0.00003 1.86500 A24 1.92151 -0.00000 0.00005 0.00000 0.00005 1.92156 A25 1.90475 0.00000 -0.00002 0.00008 0.00006 1.90481 A26 1.92527 0.00000 0.00003 0.00003 0.00005 1.92532 A27 1.93656 0.00000 -0.00001 0.00001 0.00000 1.93657 A28 1.92826 0.00001 -0.00012 0.00009 -0.00003 1.92823 A29 1.88719 -0.00000 0.00006 -0.00005 0.00001 1.88720 A30 1.91110 -0.00001 0.00006 -0.00006 0.00001 1.91111 A31 1.91085 0.00000 0.00001 -0.00000 0.00000 1.91085 A32 1.88907 0.00000 0.00001 -0.00000 0.00001 1.88908 A33 1.91537 0.00000 0.00007 -0.00002 0.00006 1.91543 A34 1.92618 0.00000 -0.00004 0.00002 -0.00002 1.92617 A35 1.92812 0.00000 -0.00005 0.00002 -0.00002 1.92810 A36 1.90103 -0.00000 0.00000 -0.00000 0.00000 1.90103 A37 1.89788 -0.00000 0.00002 -0.00003 -0.00001 1.89787 A38 1.89472 -0.00000 -0.00000 -0.00000 -0.00001 1.89471 A39 1.98745 -0.00000 0.00003 -0.00002 0.00000 1.98745 A40 2.13254 0.00000 0.00001 0.00002 0.00002 2.13257 A41 2.16302 0.00000 -0.00003 0.00001 -0.00003 2.16299 A42 1.92617 -0.00000 0.00002 -0.00003 -0.00000 1.92616 A43 2.11158 0.00000 -0.00000 0.00000 -0.00000 2.11158 A44 2.24514 0.00000 -0.00002 0.00002 0.00000 2.24514 A45 1.99405 -0.00000 -0.00001 0.00001 -0.00001 1.99404 A46 2.08462 -0.00000 0.00000 -0.00001 -0.00001 2.08461 A47 2.20441 0.00000 0.00001 0.00001 0.00001 2.20443 A48 2.11159 0.00000 0.00002 -0.00000 0.00002 2.11161 A49 2.09049 0.00000 -0.00001 0.00001 -0.00001 2.09049 A50 2.08110 -0.00000 -0.00001 -0.00000 -0.00001 2.08109 A51 2.10561 0.00000 0.00000 0.00000 0.00001 2.10562 A52 2.09693 -0.00000 -0.00000 -0.00000 -0.00000 2.09692 A53 2.08047 -0.00000 -0.00000 -0.00000 -0.00000 2.08047 A54 2.08747 0.00000 -0.00000 0.00001 0.00001 2.08748 A55 2.10443 0.00000 -0.00000 0.00000 0.00000 2.10443 A56 2.09125 -0.00000 0.00000 -0.00001 -0.00001 2.09124 A57 2.09059 0.00000 -0.00000 0.00002 0.00001 2.09060 A58 2.09326 0.00000 -0.00001 0.00001 0.00000 2.09326 A59 2.09934 -0.00001 0.00001 -0.00003 -0.00002 2.09932 A60 2.08847 0.00001 -0.00001 0.00002 0.00001 2.08848 A61 2.09114 -0.00001 0.00001 -0.00002 -0.00001 2.09113 A62 2.10357 0.00000 0.00000 -0.00000 0.00000 2.10357 A63 2.10431 0.00000 0.00001 -0.00001 0.00001 2.10432 A64 2.08206 -0.00000 -0.00003 0.00000 -0.00002 2.08204 A65 2.09678 0.00000 0.00002 0.00000 0.00002 2.09680 A66 2.10526 -0.00001 0.00002 -0.00003 -0.00002 2.10524 A67 2.12998 0.00000 -0.00003 0.00003 0.00000 2.12998 A68 2.04742 0.00000 0.00001 0.00000 0.00001 2.04743 A69 2.08821 -0.00000 -0.00000 -0.00001 -0.00002 2.08819 A70 2.09343 0.00000 0.00002 0.00002 0.00003 2.09347 A71 2.10150 -0.00000 -0.00001 -0.00000 -0.00001 2.10149 A72 2.07006 -0.00000 -0.00001 -0.00001 -0.00001 2.07005 A73 2.07333 -0.00001 0.00000 -0.00003 -0.00003 2.07330 A74 2.13980 0.00001 0.00000 0.00004 0.00004 2.13983 A75 2.06374 -0.00001 0.00000 -0.00003 -0.00002 2.06372 A76 2.09470 0.00001 0.00000 0.00003 0.00003 2.09473 A77 2.12475 0.00000 -0.00001 -0.00000 -0.00001 2.12474 A78 2.07844 0.00000 -0.00000 0.00002 0.00001 2.07846 A79 2.12513 -0.00000 -0.00001 -0.00001 -0.00002 2.12511 A80 2.07961 -0.00000 0.00002 -0.00001 0.00001 2.07962 A81 2.07969 0.00001 -0.00001 0.00003 0.00002 2.07971 A82 2.05467 -0.00000 0.00001 -0.00002 -0.00000 2.05466 A83 2.14876 -0.00001 -0.00000 -0.00001 -0.00002 2.14874 A84 3.14026 0.00000 0.00002 0.00000 0.00003 3.14028 A85 3.14343 -0.00000 -0.00002 -0.00002 -0.00004 3.14339 D1 -0.00092 0.00000 -0.00005 0.00013 0.00008 -0.00083 D2 3.12141 0.00000 0.00015 0.00002 0.00017 3.12158 D3 0.00747 -0.00000 0.00003 -0.00013 -0.00010 0.00737 D4 -3.10998 -0.00000 0.00002 -0.00007 -0.00004 -3.11002 D5 1.18001 -0.00000 -0.00009 0.00017 0.00007 1.18008 D6 -0.94376 0.00000 -0.00011 0.00020 0.00009 -0.94366 D7 -3.04011 0.00000 -0.00012 0.00023 0.00011 -3.04000 D8 0.00761 0.00000 0.00001 0.00018 0.00019 0.00780 D9 3.08058 -0.00000 -0.00018 -0.00004 -0.00023 3.08036 D10 -0.00953 -0.00000 -0.00001 -0.00021 -0.00022 -0.00975 D11 3.13772 -0.00000 0.00005 -0.00007 -0.00002 3.13771 D12 -3.07463 0.00000 0.00021 0.00004 0.00025 -3.07437 D13 0.07263 0.00001 0.00027 0.00018 0.00045 0.07308 D14 -1.58528 -0.00000 -0.00008 0.00002 -0.00006 -1.58534 D15 2.56018 0.00000 -0.00011 0.00005 -0.00006 2.56012 D16 0.50577 0.00000 -0.00011 0.00007 -0.00004 0.50574 D17 1.47253 -0.00001 -0.00032 -0.00025 -0.00057 1.47196 D18 -0.66520 -0.00001 -0.00035 -0.00022 -0.00057 -0.66577 D19 -2.71961 -0.00000 -0.00034 -0.00021 -0.00055 -2.72015 D20 -0.00352 -0.00000 -0.00001 -0.00010 -0.00011 -0.00363 D21 3.13145 -0.00000 0.00000 -0.00009 -0.00009 3.13136 D22 -0.00194 -0.00000 0.00000 -0.00002 -0.00001 -0.00195 D23 -3.13679 -0.00000 -0.00001 -0.00003 -0.00003 -3.13683 D24 0.00677 0.00000 0.00000 0.00013 0.00014 0.00690 D25 -3.14077 -0.00000 -0.00006 -0.00001 -0.00007 -3.14084 D26 -0.00591 -0.00000 0.00005 -0.00009 -0.00004 -0.00596 D27 -3.12785 -0.00000 -0.00015 0.00002 -0.00014 -3.12798 D28 0.01202 -0.00000 -0.00003 -0.00001 -0.00004 0.01199 D29 3.13940 0.00000 -0.00002 0.00002 0.00000 3.13940 D30 0.92600 -0.00000 -0.00009 -0.00001 -0.00010 0.92590 D31 3.05545 -0.00000 -0.00013 -0.00008 -0.00022 3.05523 D32 -1.11227 0.00000 -0.00009 -0.00000 -0.00009 -1.11236 D33 3.05017 -0.00000 -0.00008 -0.00005 -0.00013 3.05004 D34 -1.10357 -0.00001 -0.00012 -0.00012 -0.00024 -1.10381 D35 1.01189 -0.00000 -0.00007 -0.00004 -0.00011 1.01178 D36 -1.12793 0.00000 -0.00002 -0.00001 -0.00002 -1.12795 D37 1.00152 -0.00000 -0.00006 -0.00008 -0.00014 1.00138 D38 3.11698 0.00000 -0.00001 0.00001 -0.00001 3.11697 D39 -0.99861 0.00000 0.00023 -0.00001 0.00023 -0.99838 D40 1.12442 -0.00000 0.00022 -0.00001 0.00022 1.12464 D41 -3.09439 0.00000 0.00020 0.00002 0.00021 -3.09418 D42 -3.11873 0.00000 0.00026 0.00003 0.00029 -3.11844 D43 -0.99570 0.00000 0.00025 0.00003 0.00028 -0.99542 D44 1.06867 0.00000 0.00022 0.00005 0.00028 1.06895 D45 1.06131 -0.00000 0.00024 -0.00008 0.00015 1.06146 D46 -3.09885 -0.00000 0.00022 -0.00008 0.00014 -3.09870 D47 -1.03448 -0.00000 0.00020 -0.00006 0.00014 -1.03434 D48 -0.02939 -0.00000 -0.00008 -0.00004 -0.00011 -0.02951 D49 -3.13486 -0.00000 -0.00004 0.00001 -0.00003 -3.13489 D50 2.04058 -0.00000 -0.00010 -0.00002 -0.00013 2.04045 D51 -1.06489 0.00000 -0.00007 0.00002 -0.00005 -1.06493 D52 -2.12943 0.00000 -0.00004 0.00004 0.00000 -2.12943 D53 1.04828 0.00000 -0.00001 0.00009 0.00008 1.04837 D54 1.01076 0.00000 0.00034 -0.00002 0.00032 1.01108 D55 3.10594 0.00000 0.00036 -0.00002 0.00034 3.10629 D56 -1.08174 0.00000 0.00030 0.00001 0.00031 -1.08142 D57 -1.12229 -0.00000 0.00046 -0.00011 0.00035 -1.12194 D58 0.97289 -0.00000 0.00048 -0.00010 0.00038 0.97327 D59 3.06840 -0.00000 0.00042 -0.00007 0.00034 3.06874 D60 3.09241 -0.00000 0.00040 -0.00007 0.00034 3.09274 D61 -1.09560 0.00000 0.00043 -0.00007 0.00036 -1.09524 D62 0.99991 0.00000 0.00036 -0.00004 0.00033 1.00024 D63 2.35307 -0.00000 -0.00079 0.00006 -0.00073 2.35233 D64 -0.80977 -0.00000 -0.00058 -0.00006 -0.00063 -0.81040 D65 -1.79211 0.00000 -0.00085 0.00010 -0.00075 -1.79286 D66 1.32824 -0.00000 -0.00063 -0.00002 -0.00065 1.32759 D67 0.28985 -0.00000 -0.00080 0.00007 -0.00073 0.28912 D68 -2.87298 -0.00000 -0.00058 -0.00005 -0.00064 -2.87362 D69 -0.01248 0.00000 -0.00001 0.00011 0.00010 -0.01238 D70 -3.13871 0.00000 -0.00002 0.00007 0.00005 -3.13865 D71 3.10261 0.00000 -0.00000 0.00004 0.00004 3.10264 D72 -0.02362 0.00000 -0.00001 0.00000 -0.00001 -0.02363 D73 2.85399 0.00000 0.00009 0.00008 0.00017 2.85416 D74 -0.28977 0.00000 0.00011 0.00006 0.00017 -0.28960 D75 -0.30369 0.00000 0.00010 0.00012 0.00022 -0.30347 D76 2.83573 0.00000 0.00013 0.00010 0.00022 2.83595 D77 3.12676 0.00000 0.00004 -0.00001 0.00003 3.12679 D78 -0.03511 -0.00000 0.00005 -0.00002 0.00003 -0.03508 D79 -0.01268 0.00000 0.00001 0.00001 0.00003 -0.01265 D80 3.10864 0.00000 0.00002 0.00000 0.00003 3.10866 D81 -3.13018 -0.00000 -0.00003 0.00001 -0.00002 -3.13020 D82 0.00449 0.00000 -0.00002 0.00001 -0.00001 0.00448 D83 0.00929 -0.00000 -0.00001 -0.00001 -0.00002 0.00927 D84 -3.13923 -0.00000 0.00001 -0.00001 -0.00001 -3.13924 D85 0.00701 -0.00000 -0.00000 -0.00001 -0.00002 0.00699 D86 3.13874 -0.00000 -0.00001 -0.00000 -0.00001 3.13873 D87 -3.11449 0.00000 -0.00001 -0.00000 -0.00002 -3.11451 D88 0.01724 0.00000 -0.00002 0.00001 -0.00001 0.01723 D89 3.14014 0.00000 -0.00002 0.00002 -0.00000 3.14014 D90 0.00213 0.00000 -0.00001 0.00001 -0.00000 0.00213 D91 0.00833 0.00000 -0.00001 0.00001 -0.00001 0.00833 D92 -3.12968 0.00000 -0.00000 -0.00000 -0.00000 -3.12968 D93 3.13972 -0.00000 0.00003 -0.00001 0.00001 3.13973 D94 0.00089 0.00000 0.00001 0.00000 0.00001 0.00090 D95 -0.00546 0.00000 0.00002 -0.00001 0.00001 -0.00545 D96 3.13890 0.00000 0.00000 0.00001 0.00001 3.13891 D97 -0.00032 0.00000 -0.00001 0.00001 0.00000 -0.00031 D98 -3.13492 -0.00000 -0.00002 0.00001 -0.00001 -3.13493 D99 3.13849 -0.00000 0.00001 -0.00001 0.00000 3.13849 D100 0.00388 -0.00000 -0.00000 -0.00001 -0.00001 0.00387 D101 -3.10773 0.00000 0.00001 0.00006 0.00007 -3.10766 D102 0.02448 -0.00000 0.00004 -0.00001 0.00004 0.02452 D103 -0.00061 -0.00000 -0.00002 0.00002 -0.00000 -0.00061 D104 3.13161 -0.00000 0.00001 -0.00005 -0.00004 3.13157 D105 -0.02324 -0.00000 -0.00005 -0.00000 -0.00005 -0.02329 D106 3.10538 -0.00000 0.00001 -0.00006 -0.00005 3.10533 D107 -3.12984 0.00000 -0.00002 0.00005 0.00003 -3.12982 D108 -0.00122 0.00000 0.00004 -0.00002 0.00002 -0.00120 D109 3.14150 -0.00000 0.00001 -0.00004 -0.00003 3.14148 D110 0.00205 0.00000 -0.00002 0.00001 -0.00001 0.00204 D111 0.00933 0.00000 -0.00002 0.00003 0.00001 0.00934 D112 -3.13013 0.00000 -0.00005 0.00008 0.00003 -3.13010 D113 -3.14107 0.00000 0.00002 0.00000 0.00002 -3.14105 D114 -0.00098 0.00000 -0.00002 0.00005 0.00003 -0.00095 D115 -0.00161 -0.00000 0.00005 -0.00005 -0.00000 -0.00161 D116 3.13847 0.00000 0.00001 -0.00000 0.00001 3.13848 D117 -0.00022 0.00000 -0.00003 0.00005 0.00002 -0.00020 D118 3.14042 0.00000 -0.00003 0.00004 0.00001 3.14043 D119 -3.14027 0.00000 0.00001 0.00000 0.00001 -3.14026 D120 0.00037 -0.00000 0.00000 -0.00001 -0.00001 0.00036 D121 3.13045 -0.00000 0.00004 -0.00008 -0.00004 3.13041 D122 0.00165 -0.00000 -0.00001 -0.00002 -0.00003 0.00162 D123 -0.01022 -0.00000 0.00005 -0.00007 -0.00002 -0.01024 D124 -3.13901 -0.00000 -0.00001 -0.00001 -0.00002 -3.13903 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002523 0.000006 NO RMS Displacement 0.000416 0.000004 NO Predicted change in Energy=-2.356943D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963341 7.933918 6.651549 2 9 0 -2.033518 10.791832 2.892956 3 9 0 2.330517 9.571091 -0.073228 4 8 0 1.107498 8.410662 4.415990 5 7 0 1.140028 11.152438 5.064382 6 7 0 2.168928 10.875509 5.889831 7 7 0 2.738278 12.508841 4.434904 8 7 0 -0.478870 7.355687 6.488245 9 7 0 3.706979 4.241857 12.056817 10 6 0 3.100278 11.713434 5.476399 11 6 0 1.499861 12.121600 4.201194 12 6 0 -0.086665 10.386903 5.130376 13 6 0 -0.047059 9.169665 4.171119 14 6 0 -1.327787 8.298170 4.357631 15 6 0 -1.293531 7.068781 3.439924 16 6 0 -1.457875 7.852408 5.790707 17 6 0 -2.195242 7.250187 8.027550 18 6 0 -0.874464 7.014096 7.766667 19 6 0 2.936052 4.714131 11.333985 20 6 0 0.108859 6.431834 8.698262 21 6 0 -0.140543 6.388740 10.075688 22 6 0 0.781046 5.824022 10.943058 23 6 0 1.975838 5.299639 10.436827 24 6 0 2.241099 5.346621 9.064406 25 6 0 1.310380 5.910400 8.204330 26 6 0 0.048640 9.668740 2.734308 27 6 0 1.163769 9.371599 1.952151 28 6 0 1.248289 9.869855 0.660876 29 6 0 0.260994 10.665115 0.101286 30 6 0 -0.856149 10.968407 0.873014 31 6 0 -0.940077 10.468435 2.161417 32 1 0 4.072637 11.757210 5.945367 33 1 0 0.833357 12.505007 3.440524 34 1 0 1.010943 8.011460 5.298049 35 1 0 -2.197003 8.913598 4.110502 36 1 0 -2.752033 7.042213 8.928919 37 1 0 -1.053067 6.816051 10.477765 38 1 0 0.588045 5.793628 12.009388 39 1 0 3.170180 4.940394 8.680779 40 1 0 1.505262 5.945284 7.138742 41 1 0 1.961133 8.762185 2.357451 42 1 0 0.371516 11.034305 -0.911127 43 1 0 -1.661416 11.585961 0.492898 44 1 0 -0.929875 11.037322 4.890504 45 1 0 -0.180481 10.044442 6.162680 46 1 0 -0.400344 6.476956 3.649335 47 1 0 -2.176653 6.447358 3.603981 48 1 0 -1.273775 7.375020 2.391585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812408 0.000000 3 F 8.713661 5.416018 0.000000 4 O 4.668697 4.225587 4.795358 0.000000 5 N 5.451202 3.862191 5.505720 2.817588 0.000000 6 N 5.964340 5.162248 6.106201 3.061750 1.347847 7 N 7.638841 5.300543 5.396286 4.410769 2.188716 8 N 2.556094 5.210578 7.473526 2.814920 4.366180 9 N 9.345662 12.642461 13.320412 9.083968 10.160685 10 C 7.241076 5.820600 5.998378 4.000493 2.080158 11 C 6.592503 3.995565 5.046363 3.737801 1.346792 12 C 4.075091 2.993368 5.795327 2.417003 1.447471 13 C 4.022972 2.865510 4.881444 1.403228 2.477595 14 C 2.840736 2.976857 5.885237 2.438579 3.838808 15 C 3.721728 3.835083 5.633606 2.918611 5.023676 16 C 1.736122 4.167558 7.189681 2.963550 4.262257 17 C 1.717802 6.239669 9.565129 5.029727 5.927221 18 C 2.540269 6.274373 8.847265 4.135892 5.337265 19 C 8.191158 11.527621 12.412947 8.053980 9.164356 20 C 3.985436 7.569739 9.577564 4.821918 6.045866 21 C 4.698988 8.634942 10.919432 6.138237 7.031776 22 C 6.073643 9.869400 11.738823 7.028506 7.942274 23 C 6.757458 10.156235 11.350434 6.832493 7.988554 24 C 6.293026 9.274129 10.067299 5.681652 7.135829 25 C 4.976992 7.951147 9.108200 4.543566 6.112877 26 C 5.237023 2.371051 3.619221 2.352020 2.970140 27 C 6.417499 3.622819 2.345903 2.645197 3.585795 28 C 7.574553 4.074614 1.341412 4.031123 4.587766 29 C 7.794980 3.615834 2.347396 4.941234 5.063842 30 C 6.858561 2.344683 3.605926 4.790684 4.646090 31 C 5.538832 1.354749 4.061484 3.675608 3.636193 32 H 8.038734 6.894512 6.636082 4.725509 3.121231 33 H 6.754291 3.384342 4.816203 4.217861 2.135510 34 H 4.199155 4.773225 5.746681 0.972991 3.152302 35 H 2.829128 2.244306 6.199543 3.356485 4.130141 36 H 2.454833 7.142042 10.642659 6.093862 6.853958 37 H 4.420260 8.619597 11.417633 6.629928 7.274519 38 H 6.774926 10.722126 12.778696 8.048503 8.789462 39 H 7.120326 9.737387 9.938865 5.872465 7.469226 40 H 4.915327 7.351102 8.114188 3.694548 5.617012 41 H 6.586027 4.512590 2.588238 2.256069 3.703377 42 H 8.827669 4.507109 2.584715 5.983590 6.025884 43 H 7.277459 2.555265 4.507297 5.756741 5.379079 44 H 4.106991 2.295319 6.117076 3.357885 2.080380 45 H 3.526699 3.831897 6.739119 2.716441 2.043932 46 H 4.207729 4.675203 5.557765 2.569156 5.122034 47 H 3.480864 4.404600 6.602587 3.911466 5.938932 48 H 4.616741 3.535984 4.887632 3.292602 5.219115 6 7 8 9 10 6 N 0.000000 7 N 2.260254 0.000000 8 N 4.445006 6.412585 0.000000 9 N 9.187092 11.286052 7.630614 0.000000 10 C 1.319264 1.359570 5.729231 9.974690 0.000000 11 C 2.202700 1.318428 5.644459 11.343392 2.086644 12 C 2.429651 3.600917 3.344534 10.006444 3.469296 13 C 3.282448 4.356349 2.974231 10.027977 4.252087 14 C 4.606226 5.853939 2.479607 10.053856 5.702931 15 C 5.699284 6.843956 3.168319 10.356034 6.710111 16 C 4.722569 6.413133 1.300670 8.886840 5.981894 17 C 6.062902 8.056064 2.307927 7.753790 7.380479 18 C 5.262628 7.371891 1.381139 6.861509 6.567166 19 C 8.257716 10.411241 6.490047 1.157522 9.128445 20 C 5.646009 7.875283 2.466395 5.387240 6.871992 21 C 6.556382 8.806912 3.730844 4.830880 7.746531 22 C 7.278657 9.532767 4.876346 3.507818 8.363514 23 C 7.197415 9.411535 5.083722 2.596174 8.185779 24 C 6.375872 8.542651 4.251021 3.510531 7.358552 25 C 5.544937 7.732199 2.869707 4.834188 6.657368 26 C 3.988639 4.265250 4.440779 11.390508 4.583921 27 C 4.333291 4.299469 5.228605 11.614062 4.653449 28 C 5.403784 4.840207 6.577412 12.945539 5.478860 29 C 6.098502 5.321326 7.231387 14.002420 6.168659 30 C 5.859024 5.289603 6.687668 13.825558 6.115516 31 C 4.871621 4.781453 5.350080 12.581111 5.372485 32 H 2.098712 2.151037 6.354868 9.693507 1.080430 33 H 3.230807 2.148844 6.125850 12.279164 3.148064 34 H 3.145459 4.894400 2.016469 8.195088 4.254614 35 H 5.106511 6.114574 3.321555 10.946510 6.145400 36 H 6.938737 8.956770 3.349990 7.703543 8.245589 37 H 6.921675 9.126792 4.066594 5.637191 8.139305 38 H 8.110098 10.348450 5.836211 3.483962 9.167080 39 H 6.634568 8.688809 4.894529 3.489088 7.493131 40 H 5.129070 7.204954 2.519755 5.651254 6.211201 41 H 4.121532 4.353987 4.999531 10.842465 4.442450 42 H 7.036259 6.029583 8.306991 15.014335 6.979101 43 H 6.656062 5.978998 7.432215 14.713251 6.893857 44 H 3.259972 3.978478 4.038641 10.910307 4.128260 45 H 2.506959 4.192569 2.724781 9.139102 3.744315 46 H 5.564912 6.844831 2.972834 9.620370 6.558446 47 H 6.611936 7.847838 3.467926 10.532417 7.686579 48 H 6.028544 6.828458 4.173113 11.315535 6.889866 11 12 13 14 15 11 C 0.000000 12 C 2.527769 0.000000 13 C 3.332835 1.550294 0.000000 14 C 4.758012 2.549573 1.560306 0.000000 15 C 5.823535 3.914600 2.549913 1.534522 0.000000 16 C 5.431460 2.956336 2.519649 1.506431 2.483397 17 C 7.212868 4.762217 4.813642 3.913957 4.678921 18 C 6.666080 4.352757 4.273061 3.670951 4.347334 19 C 10.383157 8.933192 8.947479 8.927215 9.260127 20 C 7.384575 5.330161 5.292925 4.938446 5.479281 21 C 8.370561 6.359585 6.527344 6.144237 6.769431 22 C 9.253590 7.440436 7.598569 7.344144 7.883547 23 C 9.254665 7.634959 7.637297 7.540673 7.923086 24 C 8.372611 6.804375 6.617824 6.603206 6.862525 25 C 7.391889 5.607140 5.360247 5.240083 5.551736 26 C 3.205359 2.505037 1.524028 2.531439 3.009834 27 C 3.568426 3.563080 2.535882 3.625800 3.681679 28 C 4.203273 4.693173 3.806573 4.772039 4.693610 29 C 4.523869 5.048763 4.346816 5.122804 5.147492 30 C 4.237620 4.365247 3.842863 4.415332 4.689074 31 C 3.584264 3.090255 2.554053 3.111868 3.649268 32 H 3.129551 4.454407 5.178343 6.606848 7.553435 33 H 1.081595 2.861539 3.526104 4.817582 5.837483 34 H 4.281984 2.622135 1.931522 2.536975 3.106746 35 H 4.895540 2.768447 2.165989 1.093326 2.160853 36 H 8.138192 5.720147 5.871934 4.950009 5.679525 37 H 8.605907 6.502268 6.806272 6.303031 7.046482 38 H 10.091707 8.299050 8.558005 8.276022 8.865780 39 H 8.627072 7.271648 6.969533 7.084912 7.205644 40 H 6.839306 5.127938 4.648992 4.614848 4.772499 41 H 3.859772 3.810814 2.736470 3.877244 3.825206 42 H 5.347075 6.093342 5.429670 6.175263 6.117958 43 H 4.902249 5.042200 4.687638 5.084981 5.406036 44 H 2.748532 1.091598 2.187469 2.818730 4.240960 45 H 3.314448 1.091665 2.179300 2.761155 4.184117 46 H 5.981417 4.192800 2.765457 2.163020 1.091739 47 H 6.787522 4.713592 3.502538 2.171191 1.092238 48 H 5.787726 4.240477 2.809328 2.172662 1.092332 16 17 18 19 20 16 C 0.000000 17 C 2.431018 0.000000 18 C 2.224310 1.366841 0.000000 19 C 7.738430 6.610164 5.704001 0.000000 20 C 3.595353 2.535437 1.474389 4.229723 0.000000 21 C 4.715798 3.026343 2.502256 3.721970 1.400486 22 C 5.972758 4.403683 3.774447 2.455348 2.420822 23 C 6.316126 5.196842 4.265365 1.438653 2.791072 24 C 5.538816 4.937586 3.764483 2.456418 2.420371 25 C 4.154541 3.757083 2.486612 3.724057 1.399827 26 C 3.861376 6.237212 5.764017 10.336331 6.786010 27 C 4.890344 7.259050 6.597030 10.623172 7.434047 28 C 6.140731 8.543328 7.946931 11.972689 8.815774 29 C 6.575358 8.973321 8.566054 12.990137 9.583935 30 C 5.852797 8.173477 7.947287 12.764352 9.096496 31 C 4.503716 6.807649 6.584497 11.500974 7.754016 32 H 6.771850 7.995940 7.091409 8.940581 7.186766 33 H 5.693837 7.604364 7.195990 11.288304 8.065491 34 H 2.522513 4.278941 3.262449 7.142195 3.856219 35 H 2.120265 4.255608 4.327212 9.806247 5.702955 36 H 3.489934 1.079692 2.208367 6.599895 2.934360 37 H 4.817304 2.737991 2.724183 4.589581 2.159705 38 H 6.862679 5.071813 4.650715 2.671071 3.405948 39 H 6.184758 5.877891 4.636268 2.673108 3.405346 40 H 3.772864 4.023243 2.683234 4.600321 2.149133 41 H 4.929965 7.191079 6.352641 9.895219 7.004808 42 H 7.641055 10.040306 9.644619 14.016569 10.657959 43 H 6.484414 8.709472 8.627223 13.634072 9.850224 44 H 3.351541 5.077854 4.945881 9.820722 6.065353 45 H 2.564197 3.917252 3.498197 8.054029 4.423102 46 H 2.756033 4.794613 4.179203 8.561129 5.074740 47 H 2.696772 4.495870 4.398278 9.428509 5.583503 48 H 3.437416 5.712162 5.401966 10.235697 6.524987 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.407412 1.399563 0.000000 24 C 2.789430 2.426727 1.398610 0.000000 25 C 2.415775 2.790751 2.408299 1.387016 0.000000 26 C 8.043013 9.094056 9.062667 7.972310 6.755609 27 C 8.751601 9.673065 9.446165 8.242891 7.147806 28 C 10.133395 11.059401 10.815980 9.595032 8.519674 29 C 10.859894 11.884892 11.770829 10.608709 9.453457 30 C 10.304109 11.425887 11.472646 10.406552 9.166542 31 C 8.939734 10.082166 10.183390 9.165376 7.896648 32 H 7.976899 8.426993 8.140640 7.360611 6.849684 33 H 9.076486 10.046209 10.107960 9.211530 8.149248 34 H 5.175420 6.058372 5.889995 4.774945 3.598693 35 H 6.796130 8.068338 8.396171 7.547267 6.170929 36 H 2.926087 4.245397 5.259574 5.274918 4.278929 37 H 1.084879 2.136490 3.387543 3.874060 3.402146 38 H 2.150394 1.084081 2.154749 3.406659 3.874774 39 H 3.873546 3.406856 2.153883 1.084150 2.150993 40 H 3.395729 3.874534 3.393473 2.146633 1.083823 41 H 8.343948 9.150850 8.790094 7.531780 6.537748 42 H 11.939581 12.955172 12.815472 11.634275 10.498926 43 H 11.006999 12.180781 12.313781 11.297334 10.025456 44 H 7.008459 8.169404 8.492695 7.736964 6.502732 45 H 5.355127 6.448914 6.740267 6.029394 4.845752 46 H 6.432207 7.417574 7.287137 6.130079 4.898525 47 H 6.784702 7.937165 8.077638 7.109458 5.797494 48 H 7.829585 8.930598 8.921497 7.809948 6.527709 26 27 28 29 30 26 C 0.000000 27 C 1.394121 0.000000 28 C 2.403898 1.386649 0.000000 29 C 2.823236 2.431849 1.385760 0.000000 30 C 2.443807 2.791846 2.383376 1.391243 0.000000 31 C 1.394732 2.381808 2.720086 2.392779 1.384557 32 H 5.555643 5.486203 6.282109 7.062193 7.116453 33 H 3.026374 3.484634 3.852615 3.855297 3.436230 34 H 3.200839 3.615019 5.001334 5.883082 5.640080 35 H 2.739902 4.020327 4.968339 5.018304 4.062199 36 H 7.288047 8.332757 9.610342 10.006541 9.160076 37 H 8.325426 9.172310 10.535335 11.145105 10.465758 38 H 10.066507 10.690246 12.076435 12.870169 12.364581 39 H 8.213513 8.302752 9.607919 10.716506 10.654082 40 H 5.948522 6.225510 7.578328 8.564508 8.370627 41 H 2.149766 1.082332 2.147894 3.406156 3.874022 42 H 3.906177 3.404500 2.143798 1.083281 2.166717 43 H 3.409391 3.874854 3.382251 2.167251 1.083659 44 H 2.734902 3.973901 4.898687 4.949072 4.018757 45 H 3.456499 4.470825 5.686978 6.109061 5.412098 46 H 3.350574 3.702140 4.812551 5.528715 5.299892 47 H 4.010680 4.736891 5.666179 6.000039 5.444428 48 H 2.669717 3.181359 3.947196 4.292517 3.923379 31 32 33 34 35 31 C 0.000000 32 H 6.411436 0.000000 33 H 2.988111 4.162496 0.000000 34 H 4.436402 4.880947 4.865584 0.000000 35 H 2.792188 7.124693 4.746596 3.537660 0.000000 36 H 7.798799 8.815266 8.533442 5.318143 5.198777 37 H 9.083739 8.439818 9.243678 5.702508 6.800760 38 H 11.007794 9.191249 10.887067 7.080939 8.937735 39 H 9.484489 7.400399 9.494440 5.053377 8.091998 40 H 7.156281 6.464832 7.560308 2.810976 5.629200 41 H 3.371460 5.128525 4.056310 3.180183 4.515110 42 H 3.388365 7.825113 4.616615 6.935440 6.025899 43 H 2.133811 7.914424 3.969513 6.558051 4.529398 44 H 2.787768 5.162955 2.713951 3.617832 2.593110 45 H 4.094736 4.590187 3.806886 2.509999 3.091375 46 H 4.293847 7.291118 6.156543 2.657948 3.062334 47 H 4.447378 8.528203 6.766239 3.934088 2.517800 48 H 3.119863 7.772842 5.644204 3.751336 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.310099 0.000000 38 H 4.712152 2.466671 0.000000 39 H 6.289024 4.958131 4.298263 0.000000 40 H 4.746846 4.295621 4.958576 2.481861 0.000000 41 H 8.267795 8.877632 10.191055 7.486812 5.568079 42 H 11.068870 12.228245 13.944580 11.703544 9.590825 43 H 9.643731 11.082405 13.085899 11.599538 9.274284 44 H 5.965732 7.003698 8.971005 8.267356 6.075633 45 H 4.824763 5.459292 7.269391 6.604473 4.538450 46 H 5.807234 6.867932 8.445966 6.358073 4.011231 47 H 5.388867 6.974761 8.872530 7.525520 5.128656 48 H 6.710645 8.108482 9.923171 8.076516 5.683546 41 42 43 44 45 41 H 0.000000 42 H 4.286376 0.000000 43 H 4.957130 2.531486 0.000000 44 H 4.466602 5.945801 4.491669 0.000000 45 H 4.550875 7.164027 6.059363 1.779279 0.000000 46 H 3.530978 6.493305 6.136394 4.755822 4.369462 47 H 4.902401 6.922387 6.029059 4.927207 4.844652 48 H 3.519946 5.196658 4.635440 4.446945 4.747869 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775201 1.773598 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367513 0.0722981 0.0649767 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1224414860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000431 0.000242 -0.000208 Rot= 1.000000 -0.000007 -0.000005 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1294. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1107 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1294. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2067 1015. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278498 A.U. after 6 cycles NFock= 6 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 0.000005771 -0.000000151 -0.000002192 2 9 -0.000000085 -0.000003030 0.000002416 3 9 0.000002248 0.000004323 0.000000228 4 8 0.000009868 0.000000244 0.000002668 5 7 -0.000017694 0.000002332 -0.000005730 6 7 0.000001132 0.000015100 0.000008684 7 7 0.000000861 -0.000007746 0.000007662 8 7 -0.000005189 0.000000603 0.000000315 9 7 -0.000004926 0.000005253 -0.000005519 10 6 0.000009042 0.000005421 -0.000001616 11 6 -0.000016993 -0.000003735 0.000011278 12 6 0.000004867 -0.000011452 -0.000011340 13 6 -0.000012989 0.000004091 0.000001363 14 6 0.000017314 0.000005412 0.000001919 15 6 -0.000002899 -0.000001332 0.000001144 16 6 -0.000006943 -0.000010884 0.000000584 17 6 -0.000001263 -0.000008889 -0.000001658 18 6 0.000003320 0.000000251 -0.000001172 19 6 0.000010484 -0.000005029 0.000008970 20 6 0.000002304 -0.000000859 -0.000000091 21 6 0.000002779 -0.000005171 -0.000004096 22 6 -0.000000892 0.000000148 -0.000007399 23 6 -0.000000012 0.000000597 0.000000014 24 6 -0.000005911 0.000004665 -0.000000516 25 6 0.000002082 0.000000167 0.000001490 26 6 -0.000001229 -0.000000528 -0.000004751 27 6 0.000005038 -0.000002435 0.000002966 28 6 -0.000006294 0.000005569 0.000003101 29 6 0.000008956 0.000001868 -0.000006198 30 6 0.000000643 -0.000001897 0.000006048 31 6 -0.000003423 0.000002784 -0.000001920 32 1 -0.000002303 0.000004881 0.000003796 33 1 -0.000001914 0.000005466 0.000000093 34 1 0.000000634 -0.000001126 0.000000546 35 1 -0.000002149 0.000002332 -0.000002882 36 1 -0.000001135 -0.000004818 -0.000003119 37 1 -0.000001896 -0.000002725 -0.000000120 38 1 -0.000000299 -0.000002382 0.000000493 39 1 0.000003641 0.000001556 0.000000658 40 1 0.000002911 0.000000664 -0.000000781 41 1 0.000000409 0.000005390 0.000000668 42 1 0.000000067 0.000001876 0.000002526 43 1 -0.000002242 -0.000000652 0.000000384 44 1 -0.000007078 0.000001186 -0.000002673 45 1 -0.000000694 -0.000001943 0.000001539 46 1 0.000004383 0.000001366 -0.000001692 47 1 0.000003383 -0.000003880 -0.000002613 48 1 0.000004317 -0.000002882 -0.000003476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017694 RMS 0.000005132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013881 RMS 0.000002910 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= -2.02D-08 DEPred=-2.36D-08 R= 8.58D-01 Trust test= 8.58D-01 RLast= 2.52D-03 DXMaxT set to 3.64D-01 ITU= 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00131 0.00289 0.00315 0.00675 0.00944 Eigenvalues --- 0.01047 0.01105 0.01248 0.01433 0.01616 Eigenvalues --- 0.01675 0.01795 0.01865 0.02096 0.02101 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02202 Eigenvalues --- 0.02204 0.02209 0.02215 0.02223 0.02233 Eigenvalues --- 0.02242 0.02262 0.02267 0.02276 0.02362 Eigenvalues --- 0.02382 0.02455 0.02509 0.02736 0.03003 Eigenvalues --- 0.03469 0.04533 0.04809 0.05032 0.05512 Eigenvalues --- 0.05612 0.05669 0.05868 0.06056 0.06159 Eigenvalues --- 0.07008 0.08166 0.08235 0.09390 0.12657 Eigenvalues --- 0.15442 0.15936 0.15984 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16011 0.16023 0.16260 0.16431 0.17228 Eigenvalues --- 0.18748 0.19084 0.20763 0.22027 0.22226 Eigenvalues --- 0.22773 0.23005 0.23200 0.23553 0.23936 Eigenvalues --- 0.24410 0.24497 0.24670 0.24812 0.24995 Eigenvalues --- 0.25003 0.25049 0.25224 0.25971 0.26115 Eigenvalues --- 0.27175 0.28273 0.29030 0.29369 0.30695 Eigenvalues --- 0.30995 0.33074 0.34078 0.34546 0.34581 Eigenvalues --- 0.34627 0.34693 0.34887 0.35101 0.35345 Eigenvalues --- 0.35423 0.35493 0.35539 0.35542 0.35565 Eigenvalues --- 0.35617 0.35746 0.35830 0.36077 0.36755 Eigenvalues --- 0.37624 0.39849 0.40220 0.41955 0.42528 Eigenvalues --- 0.42954 0.43497 0.44607 0.45801 0.46707 Eigenvalues --- 0.46774 0.46946 0.47115 0.47185 0.47339 Eigenvalues --- 0.47803 0.48140 0.49462 0.50079 0.52790 Eigenvalues --- 0.53315 0.53627 0.54199 0.56140 0.60211 Eigenvalues --- 0.64721 0.70517 1.29831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.59971396D-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: 1.25201 -0.25201 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019643 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28080 -0.00000 -0.00001 -0.00001 -0.00003 3.28077 R2 3.24617 0.00000 -0.00000 0.00000 -0.00000 3.24617 R3 2.56011 0.00000 -0.00001 -0.00000 -0.00001 2.56010 R4 2.53490 0.00000 0.00001 0.00001 0.00002 2.53492 R5 2.65172 0.00001 0.00001 0.00002 0.00003 2.65175 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54706 0.00001 0.00001 0.00002 0.00002 2.54708 R8 2.54507 -0.00001 -0.00001 -0.00001 -0.00002 2.54505 R9 2.73532 -0.00000 0.00001 0.00000 0.00001 2.73533 R10 2.49305 0.00000 -0.00000 0.00000 -0.00000 2.49305 R11 2.56921 -0.00001 -0.00000 -0.00001 -0.00001 2.56920 R12 2.49147 0.00001 0.00000 0.00001 0.00001 2.49148 R13 2.45791 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 -0.00001 -0.00001 2.60997 R15 2.18740 -0.00001 -0.00000 -0.00001 -0.00001 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92963 -0.00001 -0.00001 -0.00003 -0.00004 2.92959 R19 2.06282 0.00001 0.00000 0.00001 0.00002 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94855 -0.00001 0.00000 -0.00002 -0.00001 2.94854 R22 2.87999 -0.00000 -0.00001 -0.00000 -0.00001 2.87998 R23 2.89983 0.00000 -0.00001 0.00001 -0.00000 2.89982 R24 2.84674 0.00000 -0.00000 0.00000 -0.00000 2.84674 R25 2.06609 0.00001 0.00000 0.00001 0.00001 2.06610 R26 2.06309 -0.00000 -0.00000 -0.00000 -0.00001 2.06308 R27 2.06403 0.00000 0.00001 0.00000 0.00001 2.06404 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71866 0.00000 0.00001 0.00001 0.00002 2.71868 R33 2.64653 -0.00000 -0.00001 -0.00000 -0.00001 2.64652 R34 2.64529 -0.00000 -0.00001 -0.00000 -0.00001 2.64528 R35 2.61887 -0.00000 0.00000 -0.00000 0.00000 2.61887 R36 2.05012 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00001 -0.00000 -0.00001 2.64478 R38 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 -0.00000 -0.00001 2.64298 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63451 -0.00000 0.00000 -0.00000 0.00000 2.63451 R44 2.63566 -0.00000 0.00000 -0.00001 -0.00000 2.63566 R45 2.62039 0.00000 -0.00001 0.00000 -0.00001 2.62038 R46 2.04531 -0.00000 -0.00000 -0.00001 -0.00001 2.04531 R47 2.61871 -0.00000 -0.00000 -0.00000 -0.00001 2.61870 R48 2.62907 0.00000 0.00000 0.00001 0.00001 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00001 2.04710 R50 2.61643 -0.00000 0.00000 -0.00001 -0.00000 2.61643 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00001 0.00002 1.87390 A3 1.91390 -0.00001 0.00000 -0.00001 -0.00000 1.91390 A4 2.10638 0.00001 -0.00002 0.00001 -0.00001 2.10638 A5 2.26040 -0.00000 0.00001 -0.00001 -0.00000 2.26040 A6 1.78901 0.00001 -0.00001 0.00001 -0.00000 1.78901 A7 1.78652 0.00001 -0.00001 0.00001 0.00000 1.78653 A8 1.95548 0.00000 0.00000 0.00001 0.00001 1.95549 A9 2.00830 -0.00001 0.00001 -0.00001 0.00000 2.00831 A10 2.12358 0.00001 -0.00000 0.00001 0.00001 2.12359 A11 2.15128 0.00000 -0.00001 0.00000 -0.00001 2.15127 A12 1.92699 -0.00000 0.00000 0.00000 0.00000 1.92700 A13 2.14266 0.00000 0.00001 0.00003 0.00003 2.14269 A14 2.21352 -0.00000 -0.00001 -0.00003 -0.00004 2.21348 A15 1.94485 0.00001 0.00000 0.00003 0.00003 1.94488 A16 1.90656 -0.00000 -0.00001 -0.00001 -0.00002 1.90654 A17 1.85652 -0.00000 -0.00003 -0.00000 -0.00003 1.85650 A18 1.93008 -0.00000 0.00000 -0.00002 -0.00002 1.93006 A19 1.91877 -0.00000 0.00002 0.00000 0.00002 1.91880 A20 1.90533 0.00000 0.00001 0.00001 0.00002 1.90535 A21 1.91531 0.00000 -0.00001 0.00001 0.00001 1.91532 A22 1.93091 0.00000 -0.00003 0.00004 0.00002 1.93093 A23 1.86500 0.00000 -0.00001 0.00003 0.00002 1.86502 A24 1.92156 -0.00000 0.00001 -0.00003 -0.00002 1.92154 A25 1.90481 0.00000 0.00001 -0.00002 -0.00000 1.90480 A26 1.92532 -0.00000 0.00001 -0.00003 -0.00002 1.92530 A27 1.93657 0.00000 0.00000 0.00002 0.00002 1.93658 A28 1.92823 0.00001 -0.00001 0.00004 0.00003 1.92826 A29 1.88720 -0.00000 0.00000 -0.00002 -0.00002 1.88718 A30 1.91111 -0.00001 0.00000 -0.00002 -0.00002 1.91109 A31 1.91085 0.00000 0.00000 -0.00001 -0.00000 1.91084 A32 1.88908 0.00000 0.00000 -0.00001 -0.00000 1.88908 A33 1.91543 -0.00000 0.00001 -0.00001 -0.00000 1.91543 A34 1.92617 0.00000 -0.00000 0.00001 0.00001 1.92617 A35 1.92810 0.00000 -0.00001 0.00002 0.00002 1.92812 A36 1.90103 0.00000 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Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000903 0.000006 NO RMS Displacement 0.000196 0.000004 NO Predicted change in Energy=-7.555561D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963203 7.934291 6.651682 2 9 0 -2.033528 10.791710 2.892988 3 9 0 2.330508 9.571138 -0.073256 4 8 0 1.107633 8.410823 4.416093 5 7 0 1.139922 11.152673 5.064316 6 7 0 2.168768 10.875976 5.889929 7 7 0 2.738261 12.508821 4.434516 8 7 0 -0.478835 7.355695 6.488313 9 7 0 3.706820 4.241379 12.056760 10 6 0 3.100192 11.713690 5.476239 11 6 0 1.499803 12.121622 4.200924 12 6 0 -0.086705 10.387025 5.130309 13 6 0 -0.046987 9.169740 4.171148 14 6 0 -1.327665 8.298194 4.357690 15 6 0 -1.293353 7.068746 3.440069 16 6 0 -1.457800 7.852498 5.790783 17 6 0 -2.195186 7.250391 8.027644 18 6 0 -0.874431 7.014172 7.766749 19 6 0 2.935927 4.713756 11.333965 20 6 0 0.108851 6.431802 8.698316 21 6 0 -0.140590 6.388577 10.075723 22 6 0 0.780960 5.823755 10.943068 23 6 0 1.975748 5.299386 10.436832 24 6 0 2.241042 5.346496 9.064426 25 6 0 1.310368 5.910382 8.204374 26 6 0 0.048675 9.668729 2.734312 27 6 0 1.163814 9.371627 1.952152 28 6 0 1.248271 9.869859 0.660867 29 6 0 0.260936 10.665053 0.101262 30 6 0 -0.856214 10.968298 0.873007 31 6 0 -0.940096 10.468358 2.161424 32 1 0 4.072543 11.757562 5.945218 33 1 0 0.833361 12.504887 3.440125 34 1 0 1.011056 8.011580 5.298133 35 1 0 -2.196902 8.913581 4.110496 36 1 0 -2.751996 7.042486 8.929017 37 1 0 -1.053116 6.815870 10.477822 38 1 0 0.587924 5.793263 12.009390 39 1 0 3.170123 4.940276 8.680790 40 1 0 1.505285 5.945363 7.138794 41 1 0 1.961233 8.762290 2.357453 42 1 0 0.371412 11.034220 -0.911161 43 1 0 -1.661529 11.585789 0.492886 44 1 0 -0.929960 11.037365 4.890344 45 1 0 -0.180513 10.044649 6.162644 46 1 0 -0.400175 6.476943 3.649565 47 1 0 -2.176481 6.447322 3.604115 48 1 0 -1.273530 7.374900 2.391704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812163 0.000000 3 F 8.713635 5.416014 0.000000 4 O 4.668688 4.225560 4.795415 0.000000 5 N 5.450995 3.862090 5.505760 2.817619 0.000000 6 N 5.964135 5.162175 6.106419 3.061892 1.347859 7 N 7.638641 5.300448 5.395948 4.410541 2.188715 8 N 2.556081 5.210531 7.473606 2.815009 4.366370 9 N 9.345677 12.642513 13.320580 9.084043 10.161163 10 C 7.240876 5.820508 5.998320 4.000392 2.080164 11 C 6.592297 3.995471 5.046153 3.737663 1.346782 12 C 4.074889 2.993241 5.795315 2.417006 1.447475 13 C 4.022897 2.865453 4.881451 1.403246 2.477604 14 C 2.840740 2.976779 5.885228 2.438601 3.838796 15 C 3.721831 3.835051 5.633630 2.918652 5.023691 16 C 1.736109 4.167451 7.189712 2.963603 4.262285 17 C 1.717801 6.239532 9.565164 5.029764 5.927231 18 C 2.540268 6.274300 8.847338 4.135953 5.337411 19 C 8.191175 11.527666 12.413114 8.054063 9.164813 20 C 3.985436 7.569704 9.577665 4.821984 6.046130 21 C 4.698983 8.634957 10.919561 6.138319 7.032107 22 C 6.073641 9.869433 11.738969 7.028588 7.942667 23 C 6.757465 10.156254 11.350581 6.832567 7.988962 24 C 6.293027 9.274101 10.067415 5.681701 7.136179 25 C 4.976994 7.951089 9.108292 4.543609 6.113153 26 C 5.236933 2.371040 3.619216 2.352042 2.970156 27 C 6.417459 3.622817 2.345903 2.645241 3.585841 28 C 7.574483 4.074601 1.341421 4.031164 4.587779 29 C 7.794878 3.615845 2.347390 4.941276 5.063822 30 C 6.858402 2.344691 3.605921 4.790702 4.646033 31 C 5.538670 1.354746 4.061484 3.675618 3.636143 32 H 8.038545 6.894424 6.636051 4.725418 3.121241 33 H 6.754135 3.384285 4.815826 4.217712 2.135523 34 H 4.199143 4.773189 5.746738 0.972994 3.152419 35 H 2.829108 2.244189 6.199484 3.356501 4.130097 36 H 2.454828 7.141885 10.642690 6.093896 6.853946 37 H 4.420254 8.619641 11.417778 6.630028 7.274842 38 H 6.774920 10.722185 12.778860 8.048595 8.789882 39 H 7.120329 9.737345 9.938971 5.872495 7.469570 40 H 4.915333 7.350996 8.114241 3.694554 5.617208 41 H 6.586050 4.512588 2.588232 2.256138 3.703456 42 H 8.827560 4.507117 2.584715 5.983633 6.025858 43 H 7.277263 2.555276 4.507293 5.756753 5.379004 44 H 4.106757 2.295134 6.117009 3.357889 2.080378 45 H 3.526490 3.831764 6.739132 2.716459 2.043916 46 H 4.207812 4.675197 5.557884 2.569230 5.122097 47 H 3.481044 4.404525 6.602593 3.911527 5.938943 48 H 4.616852 3.536025 4.887594 3.292601 5.219116 6 7 8 9 10 6 N 0.000000 7 N 2.260250 0.000000 8 N 4.445250 6.412683 0.000000 9 N 9.187670 11.286598 7.630613 0.000000 10 C 1.319263 1.359564 5.729385 9.975304 0.000000 11 C 2.202700 1.318433 5.644574 11.343867 2.086644 12 C 2.429661 3.600913 3.344683 10.006774 3.469297 13 C 3.282533 4.356194 2.974308 10.028095 4.252021 14 C 4.606275 5.853805 2.479592 10.053828 5.702867 15 C 5.699395 6.843775 3.168213 10.355824 6.710048 16 C 4.722632 6.413091 1.300667 8.886841 5.981893 17 C 6.062903 8.056088 2.307919 7.753812 7.380498 18 C 5.262798 7.372007 1.381134 6.861519 6.567308 19 C 8.258269 10.411748 6.490052 1.157518 9.129021 20 C 5.646325 7.875529 2.466387 5.387251 6.872281 21 C 6.556734 8.807292 3.730849 4.830893 7.746919 22 C 7.279091 9.533225 4.876347 3.507831 8.363994 23 C 7.197913 9.411970 5.083718 2.596180 8.186279 24 C 6.376347 8.542962 4.250996 3.510534 7.358967 25 C 5.545325 7.732406 2.869675 4.834194 6.657671 26 C 3.988754 4.265054 4.440824 11.390618 4.583862 27 C 4.333485 4.299186 5.228674 11.614190 4.653387 28 C 5.403951 4.839899 6.577465 12.945680 5.478790 29 C 6.098605 5.321063 7.231427 14.002558 6.168581 30 C 5.859058 5.289406 6.687674 13.825666 6.115432 31 C 4.871646 4.781291 5.350084 12.581206 5.372409 32 H 2.098716 2.151027 6.355031 9.694210 1.080431 33 H 3.230821 2.148831 6.125968 12.279606 3.148059 34 H 3.145677 4.894308 2.016554 8.195157 4.254625 35 H 5.106511 6.114456 3.321563 10.946530 6.145330 36 H 6.938704 8.956800 3.349984 7.703588 8.245601 37 H 6.921977 9.127200 4.066619 5.637201 8.139684 38 H 8.110539 10.348979 5.836219 3.483977 9.167607 39 H 6.635069 8.689086 4.894496 3.489080 7.493542 40 H 5.129407 7.205021 2.519701 5.651256 6.211394 41 H 4.121787 4.353671 4.999645 10.842614 4.442389 42 H 7.036360 6.029319 8.307027 15.014480 6.979026 43 H 6.656056 5.978845 7.432201 14.713351 6.893777 44 H 3.259959 3.978543 4.038776 10.910668 4.128295 45 H 2.506911 4.192591 2.724983 9.139469 3.744313 46 H 5.565087 6.844668 2.972690 9.620087 6.558417 47 H 6.612043 7.847676 3.467815 10.532170 7.686531 48 H 6.028643 6.828227 4.173023 11.315306 6.889768 11 12 13 14 15 11 C 0.000000 12 C 2.527764 0.000000 13 C 3.332724 1.550274 0.000000 14 C 4.757915 2.549537 1.560298 0.000000 15 C 5.823417 3.914574 2.549919 1.534519 0.000000 16 C 5.431435 2.956342 2.519671 1.506431 2.483378 17 C 7.212879 4.762218 4.813650 3.913955 4.678904 18 C 6.666194 4.352869 4.273112 3.670942 4.347256 19 C 10.383602 8.933512 8.947598 8.927196 9.259934 20 C 7.384804 5.330358 5.293000 4.938424 5.479146 21 C 8.370899 6.359844 6.527453 6.144240 6.769299 22 C 9.253992 7.440729 7.598685 7.344137 7.883386 23 C 9.255052 7.635246 7.637402 7.540647 7.922901 24 C 8.372898 6.804603 6.617888 6.603147 6.862324 25 C 7.392090 5.607319 5.360293 5.240023 5.551556 26 C 3.205216 2.505010 1.524020 2.531410 3.009825 27 C 3.568240 3.563076 2.535890 3.625788 3.681688 28 C 4.203060 4.693137 3.806564 4.772010 4.693619 29 C 4.523673 5.048709 4.346808 5.122778 5.147511 30 C 4.237453 4.365162 3.842836 4.415284 4.689073 31 C 3.584124 3.090172 2.554024 3.111817 3.649258 32 H 3.129551 4.454412 5.178288 6.606794 7.553384 33 H 1.081597 2.861569 3.525990 4.817491 5.837340 34 H 4.281961 2.622210 1.931550 2.536967 3.106709 35 H 4.895440 2.768391 2.165971 1.093333 2.160853 36 H 8.138198 5.720131 5.871933 4.950005 5.679514 37 H 8.606268 6.502538 6.806404 6.303069 7.046391 38 H 10.092164 8.299369 8.558139 8.276030 8.865626 39 H 8.627334 7.271857 6.969579 7.084836 7.205425 40 H 6.839392 5.128041 4.648987 4.614755 4.772309 41 H 3.859587 3.810845 2.736503 3.877265 3.825243 42 H 5.346880 6.093283 5.429660 6.175232 6.117976 43 H 4.902110 5.042102 4.687606 5.084924 5.406026 44 H 2.748574 1.091606 2.187443 2.818678 4.240907 45 H 3.314457 1.091668 2.179301 2.761145 4.184116 46 H 5.981331 4.192805 2.765493 2.163016 1.091736 47 H 6.787409 4.713565 3.502547 2.171196 1.092242 48 H 5.787575 4.240449 2.809320 2.172672 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431012 0.000000 18 C 2.224309 1.366843 0.000000 19 C 7.738437 6.610189 5.704014 0.000000 20 C 3.595347 2.535445 1.474387 4.229738 0.000000 21 C 4.715806 3.026338 2.502250 3.721982 1.400478 22 C 5.972762 4.403684 3.774443 2.455357 2.420819 23 C 6.316123 5.196855 4.265368 1.438663 2.791077 24 C 5.538792 4.937596 3.764477 2.456427 2.420364 25 C 4.154514 3.757096 2.486607 3.724070 1.399821 26 C 3.861370 6.237198 5.764045 10.336441 6.786064 27 C 4.890368 7.259072 6.597088 10.623302 7.434127 28 C 6.140733 8.543326 7.946973 11.972828 8.815844 29 C 6.575345 8.973292 8.566077 12.990270 9.583991 30 C 5.852746 8.173403 7.947271 12.764453 9.096517 31 C 4.503664 6.807576 6.584480 11.501065 7.754033 32 H 6.771859 7.995969 7.091564 8.941235 7.187080 33 H 5.693833 7.604417 7.196122 11.288720 8.065721 34 H 2.522551 4.278976 3.262507 7.142271 3.856283 35 H 2.120267 4.255615 4.327224 9.806272 5.702966 36 H 3.489925 1.079691 2.208374 6.599941 2.934383 37 H 4.817334 2.737975 2.724182 4.589589 2.159703 38 H 6.862690 5.071807 4.650710 2.671076 3.405944 39 H 6.184726 5.877905 4.636263 2.673107 3.405340 40 H 3.772820 4.023263 2.683232 4.600331 2.149130 41 H 4.930037 7.191156 6.352747 9.895374 7.004930 42 H 7.641036 10.040270 9.644637 14.016708 10.658013 43 H 6.484341 8.709365 8.627183 13.634164 9.850224 44 H 3.351535 5.077856 4.945995 9.821067 6.065558 45 H 2.564229 3.917270 3.498351 8.054388 4.423350 46 H 2.756000 4.794566 4.179083 8.560864 5.074547 47 H 2.696764 4.495874 4.398201 9.428284 5.583356 48 H 3.437411 5.712161 5.401899 10.235490 6.524858 21 22 23 24 25 21 C 0.000000 22 C 1.385844 0.000000 23 C 2.407410 1.399556 0.000000 24 C 2.789414 2.426709 1.398607 0.000000 25 C 2.415760 2.790739 2.408302 1.387016 0.000000 26 C 8.043105 9.094160 9.062758 7.972359 6.755636 27 C 8.751712 9.673187 9.446279 8.242969 7.147864 28 C 10.133498 11.059521 10.816097 9.595114 8.519731 29 C 10.859988 11.885005 11.770938 10.608778 9.453497 30 C 10.304171 11.425970 11.472721 10.406584 9.166544 31 C 8.939796 10.082244 10.183457 9.165399 7.896643 32 H 7.977315 8.427520 8.141203 7.361088 6.850030 33 H 9.076838 10.046613 10.108324 9.211780 8.149423 34 H 5.175500 6.058450 5.890065 4.774987 3.598730 35 H 6.796176 8.068378 8.396187 7.547242 6.170898 36 H 2.926085 4.245407 5.259607 5.274955 4.278968 37 H 1.084881 2.136488 3.387539 3.874045 3.402136 38 H 2.150395 1.084082 2.154740 3.406643 3.874763 39 H 3.873530 3.406837 2.153875 1.084150 2.150992 40 H 3.395717 3.874524 3.393476 2.146634 1.083824 41 H 8.344092 9.151002 8.790239 7.531894 6.537851 42 H 11.939672 12.955286 12.815583 11.634348 10.498968 43 H 11.007045 12.180849 12.313843 11.297351 10.025440 44 H 7.008744 8.169727 8.493002 7.737196 6.502908 45 H 5.355431 6.449250 6.740599 6.029669 4.845983 46 H 6.432006 7.417339 7.286882 6.129816 4.898288 47 H 6.784542 7.936972 8.077424 7.109242 5.797309 48 H 7.829466 8.930443 8.921304 7.809728 6.527516 26 27 28 29 30 26 C 0.000000 27 C 1.394123 0.000000 28 C 2.403884 1.386646 0.000000 29 C 2.823237 2.431858 1.385756 0.000000 30 C 2.443800 2.791850 2.383365 1.391248 0.000000 31 C 1.394731 2.381816 2.720077 2.392787 1.384556 32 H 5.555597 5.486161 6.282062 7.062135 7.116384 33 H 3.026168 3.484333 3.852245 3.854953 3.435966 34 H 3.200859 3.615058 5.001371 5.883117 5.640090 35 H 2.739844 4.020281 4.968261 5.018224 4.062098 36 H 7.288023 8.332772 9.610332 10.006498 9.159983 37 H 8.325545 9.172443 10.535457 11.145220 10.465845 38 H 10.066633 10.690386 12.076575 12.870305 12.364689 39 H 8.213543 8.302813 9.607990 10.716563 10.654103 40 H 5.948498 6.225523 7.578343 8.564504 8.370582 41 H 2.149775 1.082329 2.147889 3.406158 3.874023 42 H 3.906175 3.404509 2.143802 1.083278 2.166718 43 H 3.409385 3.874859 3.382242 2.167255 1.083660 44 H 2.734842 3.973857 4.898595 4.948954 4.018608 45 H 3.456487 4.470841 5.686962 6.109020 5.412020 46 H 3.350620 3.702225 4.812648 5.528814 5.299955 47 H 4.010653 4.736888 5.666162 6.000019 5.444380 48 H 2.669692 3.181315 3.947163 4.292530 3.923404 31 32 33 34 35 31 C 0.000000 32 H 6.411372 0.000000 33 H 2.987921 4.162486 0.000000 34 H 4.436405 4.880963 4.865550 0.000000 35 H 2.792091 7.124631 4.746511 3.537666 0.000000 36 H 7.798711 8.815289 8.533495 5.318178 5.198776 37 H 9.083827 8.440213 9.244073 5.702605 6.800844 38 H 11.007896 9.191823 10.887536 7.081027 8.937794 39 H 9.484498 7.400885 9.494649 5.053399 8.091952 40 H 7.156227 6.465067 7.560356 2.810969 5.629129 41 H 3.371468 5.128483 4.056020 3.180252 4.515100 42 H 3.388368 7.825058 4.616270 6.935476 6.025810 43 H 2.133808 7.914355 3.969311 6.558054 4.529285 44 H 2.787629 5.162991 2.714048 3.617901 2.593022 45 H 4.094662 4.590189 3.806944 2.510097 3.091351 46 H 4.293888 7.291102 6.156426 2.657905 3.062334 47 H 4.447329 8.528171 6.766101 3.934081 2.517791 48 H 3.119886 7.772753 5.644018 3.751270 2.484834 36 37 38 39 40 36 H 0.000000 37 H 2.310053 0.000000 38 H 4.712146 2.466665 0.000000 39 H 6.289069 4.958117 4.298246 0.000000 40 H 4.746896 4.295615 4.958567 2.481861 0.000000 41 H 8.267872 8.877795 10.191221 7.486908 5.568141 42 H 11.068817 12.228356 13.944717 11.703608 9.590825 43 H 9.643600 11.082474 13.085995 11.599545 9.274223 44 H 5.965715 7.004006 8.971365 8.267566 6.075725 45 H 4.824761 5.459598 7.269746 6.604728 4.538604 46 H 5.807195 6.867772 8.445734 6.357797 4.010994 47 H 5.388879 6.974641 8.872337 7.525289 5.128481 48 H 6.710650 8.108416 9.923027 8.076264 5.683332 41 42 43 44 45 41 H 0.000000 42 H 4.286377 0.000000 43 H 4.957132 2.531487 0.000000 44 H 4.466598 5.945674 4.491503 0.000000 45 H 4.550934 7.163979 6.059264 1.779299 0.000000 46 H 3.531093 6.493408 6.136444 4.755802 4.369479 47 H 4.902440 6.922363 6.028994 4.927138 4.844659 48 H 3.519902 5.196669 4.635476 4.446897 4.747866 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367588 0.0722956 0.0649761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1232430306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000412 0.000076 -0.000028 Rot= 1.000000 -0.000001 -0.000005 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2366 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2070 952. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278498 A.U. after 6 cycles NFock= 6 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 -0.000001664 -0.000008882 -0.000003546 2 9 -0.000004174 -0.000000065 -0.000001127 3 9 -0.000002094 0.000005284 0.000004107 4 8 0.000001159 0.000004730 0.000001270 5 7 -0.000018346 0.000003297 0.000010728 6 7 0.000002748 -0.000000864 -0.000010337 7 7 -0.000006457 0.000000302 0.000010303 8 7 0.000000363 -0.000002211 -0.000002524 9 7 0.000001107 0.000001904 0.000000492 10 6 0.000006317 0.000011401 0.000008016 11 6 -0.000002514 -0.000006980 -0.000007576 12 6 0.000000681 0.000006902 -0.000000079 13 6 -0.000002338 -0.000007401 0.000004907 14 6 0.000005996 0.000005172 0.000001183 15 6 -0.000003065 -0.000002714 -0.000002452 16 6 0.000000976 -0.000000150 0.000000363 17 6 0.000001064 -0.000000750 0.000001205 18 6 0.000000089 -0.000004099 -0.000003081 19 6 -0.000000544 0.000001153 -0.000001949 20 6 -0.000001359 -0.000000538 -0.000002378 21 6 0.000000347 -0.000003633 0.000002769 22 6 -0.000004902 0.000001207 -0.000001971 23 6 0.000005887 -0.000002292 0.000002545 24 6 -0.000001482 0.000002847 -0.000002901 25 6 0.000006427 -0.000001474 -0.000001223 26 6 0.000003852 -0.000000638 -0.000003987 27 6 -0.000000944 0.000000642 0.000004665 28 6 0.000006057 0.000002879 -0.000005932 29 6 0.000000795 0.000001736 0.000001134 30 6 -0.000000738 0.000000138 0.000002808 31 6 0.000000668 0.000000463 -0.000005605 32 1 -0.000003250 0.000004120 0.000004355 33 1 -0.000002932 0.000002138 0.000001563 34 1 -0.000001411 0.000001439 -0.000002457 35 1 0.000001465 -0.000001813 -0.000001163 36 1 -0.000000934 -0.000004140 -0.000002190 37 1 -0.000000576 -0.000003442 -0.000000901 38 1 -0.000000899 -0.000002107 0.000000028 39 1 0.000003570 0.000001761 -0.000000096 40 1 0.000002791 0.000000265 0.000000295 41 1 0.000001147 0.000003315 0.000002029 42 1 0.000001218 0.000002233 0.000000994 43 1 -0.000001474 -0.000000454 0.000000531 44 1 -0.000004128 -0.000003252 0.000002225 45 1 -0.000003093 -0.000003308 -0.000000245 46 1 0.000005951 -0.000000143 -0.000000385 47 1 0.000005402 -0.000002089 -0.000002342 48 1 0.000003240 -0.000001889 -0.000002067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018346 RMS 0.000003905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008282 RMS 0.000001956 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= -4.80D-09 DEPred=-7.56D-09 R= 6.35D-01 Trust test= 6.35D-01 RLast= 9.72D-04 DXMaxT set to 3.64D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00128 0.00288 0.00312 0.00664 0.00849 Eigenvalues --- 0.01010 0.01106 0.01251 0.01392 0.01609 Eigenvalues --- 0.01665 0.01794 0.01867 0.02095 0.02101 Eigenvalues --- 0.02151 0.02157 0.02185 0.02186 0.02202 Eigenvalues --- 0.02203 0.02209 0.02216 0.02223 0.02233 Eigenvalues --- 0.02245 0.02262 0.02268 0.02280 0.02362 Eigenvalues --- 0.02432 0.02454 0.02514 0.02850 0.03236 Eigenvalues --- 0.04204 0.04580 0.04830 0.05029 0.05538 Eigenvalues --- 0.05608 0.05679 0.05865 0.06327 0.06566 Eigenvalues --- 0.07010 0.08195 0.08268 0.09493 0.12698 Eigenvalues --- 0.15321 0.15783 0.15952 0.15990 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16008 0.16026 0.16226 0.16524 0.17025 Eigenvalues --- 0.18919 0.19129 0.20746 0.22020 0.22351 Eigenvalues --- 0.22871 0.22988 0.23270 0.23551 0.23949 Eigenvalues --- 0.24420 0.24585 0.24684 0.24840 0.24998 Eigenvalues --- 0.25008 0.25071 0.25216 0.25976 0.26123 Eigenvalues --- 0.27954 0.28639 0.29039 0.29423 0.30668 Eigenvalues --- 0.31320 0.33083 0.34476 0.34535 0.34582 Eigenvalues --- 0.34672 0.34689 0.34842 0.35050 0.35328 Eigenvalues --- 0.35401 0.35493 0.35540 0.35549 0.35582 Eigenvalues --- 0.35603 0.35724 0.35808 0.36081 0.36528 Eigenvalues --- 0.37897 0.39945 0.40006 0.41956 0.42530 Eigenvalues --- 0.43001 0.43508 0.44894 0.45799 0.46692 Eigenvalues --- 0.46715 0.46915 0.47163 0.47254 0.47629 Eigenvalues --- 0.47754 0.48118 0.49933 0.51059 0.52605 Eigenvalues --- 0.53475 0.53634 0.54528 0.56234 0.60077 Eigenvalues --- 0.64769 0.68057 1.29684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.39420061D-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=T Rises=F RFO-DIIS coefs: 0.75926 0.24074 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013084 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 3.28077 0.00000 0.00001 -0.00001 -0.00000 3.28077 R2 3.24617 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53492 -0.00000 -0.00000 0.00000 -0.00000 2.53491 R5 2.65175 -0.00000 -0.00001 0.00001 0.00000 2.65175 R6 1.83869 -0.00000 -0.00000 0.00000 -0.00000 1.83869 R7 2.54708 0.00001 -0.00001 0.00001 0.00001 2.54709 R8 2.54505 0.00000 0.00000 -0.00001 -0.00000 2.54505 R9 2.73533 -0.00000 -0.00000 -0.00000 -0.00000 2.73533 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00001 -0.00001 2.56920 R12 2.49148 0.00000 -0.00000 0.00001 0.00001 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 -0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92959 0.00000 0.00001 -0.00002 -0.00001 2.92959 R19 2.06284 -0.00000 -0.00000 0.00001 0.00000 2.06284 R20 2.06295 0.00000 -0.00000 0.00000 0.00000 2.06295 R21 2.94854 -0.00000 0.00000 -0.00002 -0.00002 2.94852 R22 2.87998 0.00001 0.00000 0.00001 0.00001 2.87999 R23 2.89982 0.00000 0.00000 0.00001 0.00001 2.89983 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84674 R25 2.06610 -0.00000 -0.00000 0.00001 0.00000 2.06610 R26 2.06308 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06404 -0.00000 -0.00000 -0.00000 -0.00000 2.06404 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 -0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71868 -0.00000 -0.00000 0.00000 -0.00000 2.71868 R33 2.64652 0.00000 0.00000 -0.00000 0.00000 2.64652 R34 2.64528 0.00000 0.00000 0.00000 0.00000 2.64528 R35 2.61887 -0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 0.00000 0.00000 2.05013 R37 2.64478 0.00000 0.00000 -0.00000 0.00000 2.64478 R38 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R39 2.64298 0.00000 0.00000 -0.00000 0.00000 2.64298 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62108 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63451 -0.00000 -0.00000 -0.00000 -0.00000 2.63451 R44 2.63566 0.00000 0.00000 0.00000 0.00000 2.63566 R45 2.62038 0.00000 0.00000 0.00000 0.00001 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 -0.00000 0.00001 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61643 -0.00000 0.00000 -0.00001 -0.00001 2.61643 R51 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87390 -0.00000 -0.00000 -0.00001 -0.00001 1.87389 A3 1.91390 -0.00001 0.00000 -0.00002 -0.00002 1.91388 A4 2.10638 0.00000 0.00000 0.00001 0.00002 2.10639 A5 2.26040 0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78901 0.00001 0.00000 0.00002 0.00002 1.78903 A7 1.78653 0.00001 -0.00000 0.00001 0.00001 1.78654 A8 1.95549 0.00000 -0.00000 0.00001 0.00000 1.95549 A9 2.00831 -0.00001 -0.00000 -0.00002 -0.00002 2.00829 A10 2.12359 0.00000 -0.00000 0.00001 0.00001 2.12359 A11 2.15127 0.00000 0.00000 0.00001 0.00001 2.15129 A12 1.92700 -0.00000 -0.00000 0.00000 0.00000 1.92700 A13 2.14269 0.00000 -0.00001 0.00002 0.00001 2.14270 A14 2.21348 -0.00000 0.00001 -0.00002 -0.00001 2.21347 A15 1.94488 -0.00000 -0.00001 0.00001 0.00000 1.94488 A16 1.90654 0.00000 0.00000 0.00001 0.00001 1.90656 A17 1.85650 0.00000 0.00001 -0.00000 0.00001 1.85650 A18 1.93006 0.00000 0.00000 -0.00001 -0.00000 1.93005 A19 1.91880 -0.00000 -0.00001 -0.00001 -0.00002 1.91878 A20 1.90535 -0.00000 -0.00000 0.00000 -0.00000 1.90535 A21 1.91532 -0.00000 -0.00000 -0.00001 -0.00001 1.91531 A22 1.93093 0.00000 -0.00000 0.00002 0.00002 1.93095 A23 1.86502 -0.00000 -0.00000 -0.00000 -0.00001 1.86501 A24 1.92154 -0.00000 0.00000 -0.00002 -0.00001 1.92153 A25 1.90480 0.00000 0.00000 0.00001 0.00001 1.90481 A26 1.92530 0.00000 0.00000 -0.00000 0.00000 1.92530 A27 1.93658 0.00000 -0.00000 0.00001 0.00001 1.93659 A28 1.92826 0.00000 -0.00001 0.00002 0.00001 1.92828 A29 1.88718 -0.00000 0.00001 -0.00001 -0.00000 1.88717 A30 1.91109 -0.00000 0.00000 -0.00003 -0.00002 1.91106 A31 1.91084 0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91543 -0.00000 0.00000 -0.00002 -0.00002 1.91541 A34 1.92617 0.00000 -0.00000 0.00001 0.00001 1.92618 A35 1.92812 0.00000 -0.00000 0.00002 0.00001 1.92813 A36 1.90103 0.00000 0.00000 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2.10443 -0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 -0.00000 0.00001 0.00000 2.09061 A58 2.09326 -0.00000 -0.00000 0.00000 0.00000 2.09327 A59 2.09931 -0.00000 0.00000 -0.00001 -0.00000 2.09930 A60 2.08849 0.00000 -0.00000 0.00001 0.00000 2.08849 A61 2.09112 -0.00000 0.00000 -0.00001 -0.00000 2.09112 A62 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 0.00000 -0.00000 -0.00000 2.10432 A64 2.08204 0.00000 -0.00000 0.00001 0.00001 2.08205 A65 2.09680 -0.00000 -0.00000 -0.00000 -0.00000 2.09680 A66 2.10526 -0.00001 -0.00000 -0.00001 -0.00001 2.10525 A67 2.12995 0.00001 0.00001 0.00000 0.00001 2.12996 A68 2.04744 -0.00000 -0.00000 0.00000 0.00000 2.04744 A69 2.08818 0.00000 0.00000 -0.00001 -0.00000 2.08818 A70 2.09348 -0.00000 -0.00000 0.00000 -0.00000 2.09348 A71 2.10149 0.00000 -0.00000 0.00000 0.00000 2.10149 A72 2.07004 0.00000 0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 0.00000 0.00000 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-3.03988 0.00000 -0.00003 0.00006 0.00003 -3.03984 D8 0.00765 0.00001 0.00004 0.00007 0.00011 0.00775 D9 3.08009 0.00000 0.00006 -0.00003 0.00004 3.08013 D10 -0.00959 -0.00001 -0.00004 -0.00006 -0.00010 -0.00969 D11 3.13777 -0.00000 -0.00002 -0.00002 -0.00004 3.13773 D12 -3.07409 -0.00000 -0.00007 0.00004 -0.00003 -3.07412 D13 0.07327 0.00000 -0.00005 0.00008 0.00004 0.07330 D14 -1.58547 0.00000 0.00003 -0.00000 0.00003 -1.58544 D15 2.56001 0.00000 0.00003 -0.00001 0.00002 2.56003 D16 0.50563 -0.00000 0.00002 -0.00001 0.00001 0.50564 D17 1.47169 -0.00000 0.00006 -0.00012 -0.00006 1.47164 D18 -0.66601 -0.00000 0.00006 -0.00012 -0.00006 -0.66608 D19 -2.72039 -0.00000 0.00006 -0.00013 -0.00007 -2.72047 D20 -0.00353 -0.00000 -0.00002 -0.00005 -0.00008 -0.00361 D21 3.13140 -0.00000 -0.00001 -0.00002 -0.00003 3.13136 D22 -0.00196 0.00000 0.00000 0.00002 0.00002 -0.00194 D23 -3.13677 -0.00000 -0.00001 -0.00001 -0.00003 -3.13679 D24 0.00681 0.00000 0.00002 0.00003 0.00005 0.00686 D25 -3.14083 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3.09268 D61 -1.09520 -0.00000 -0.00001 -0.00009 -0.00010 -1.09530 D62 1.00029 0.00000 -0.00001 -0.00008 -0.00009 1.00020 D63 2.35209 0.00000 0.00006 0.00014 0.00019 2.35229 D64 -0.81057 0.00000 0.00004 0.00008 0.00012 -0.81045 D65 -1.79307 0.00000 0.00005 0.00015 0.00020 -1.79287 D66 1.32745 0.00000 0.00003 0.00009 0.00012 1.32757 D67 0.28889 0.00000 0.00006 0.00014 0.00019 0.28908 D68 -2.87377 -0.00000 0.00004 0.00008 0.00011 -2.87366 D69 -0.01248 0.00000 0.00002 0.00002 0.00004 -0.01244 D70 -3.13870 0.00000 0.00001 0.00001 0.00002 -3.13868 D71 3.10263 0.00000 0.00000 0.00001 0.00001 3.10264 D72 -0.02360 -0.00000 -0.00001 0.00000 -0.00000 -0.02360 D73 2.85432 0.00000 -0.00004 0.00006 0.00002 2.85435 D74 -0.28945 0.00000 -0.00004 0.00006 0.00002 -0.28942 D75 -0.30335 0.00000 -0.00003 0.00007 0.00004 -0.30331 D76 2.83606 0.00000 -0.00003 0.00007 0.00004 2.83610 D77 3.12679 -0.00000 0.00000 -0.00001 -0.00000 3.12678 D78 -0.03509 -0.00000 0.00000 -0.00001 -0.00001 -0.03510 D79 -0.01264 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0.00000 -0.00032 D98 -3.13494 0.00000 0.00000 0.00000 0.00000 -3.13493 D99 3.13849 -0.00000 0.00000 -0.00000 0.00000 3.13849 D100 0.00387 0.00000 0.00000 0.00000 0.00000 0.00387 D101 -3.10763 -0.00000 -0.00001 0.00001 -0.00000 -3.10763 D102 0.02453 -0.00000 -0.00000 -0.00001 -0.00001 0.02452 D103 -0.00062 0.00000 0.00000 -0.00000 -0.00000 -0.00062 D104 3.13154 0.00000 0.00001 -0.00001 -0.00001 3.13154 D105 -0.02332 -0.00000 0.00001 -0.00001 -0.00001 -0.02332 D106 3.10530 -0.00000 0.00001 -0.00001 -0.00000 3.10530 D107 -3.12981 -0.00000 -0.00000 -0.00000 -0.00001 -3.12981 D108 -0.00119 -0.00000 -0.00000 -0.00000 -0.00000 -0.00119 D109 3.14148 0.00000 -0.00000 0.00001 0.00001 3.14149 D110 0.00205 0.00000 -0.00000 0.00001 0.00000 0.00205 D111 0.00936 0.00000 -0.00001 0.00002 0.00001 0.00938 D112 -3.13007 0.00000 -0.00001 0.00002 0.00001 -3.13006 D113 -3.14105 -0.00000 0.00000 -0.00001 -0.00001 -3.14106 D114 -0.00094 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00162 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D116 3.13848 -0.00000 -0.00000 -0.00000 -0.00000 3.13848 D117 -0.00019 0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 3.14044 0.00000 -0.00000 0.00001 0.00001 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00036 0.00000 -0.00000 0.00000 0.00000 0.00036 D121 3.13040 0.00000 0.00000 0.00001 0.00001 3.13041 D122 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D123 -0.01025 -0.00000 0.00000 -0.00000 0.00000 -0.01025 D124 -3.13905 0.00000 0.00000 -0.00001 -0.00000 -3.13905 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000666 0.000006 NO RMS Displacement 0.000131 0.000004 NO Predicted change in Energy=-2.980126D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963297 7.934087 6.651641 2 9 0 -2.033512 10.791801 2.892943 3 9 0 2.330490 9.570976 -0.073248 4 8 0 1.107577 8.410828 4.416109 5 7 0 1.139952 11.152635 5.064365 6 7 0 2.168776 10.875880 5.889993 7 7 0 2.738388 12.508701 4.434624 8 7 0 -0.478863 7.355764 6.488317 9 7 0 3.706935 4.241559 12.056732 10 6 0 3.100245 11.713586 5.476380 11 6 0 1.499936 12.121523 4.200949 12 6 0 -0.086715 10.387052 5.130310 13 6 0 -0.047028 9.169765 4.171157 14 6 0 -1.327730 8.298273 4.357714 15 6 0 -1.293503 7.068835 3.440067 16 6 0 -1.457853 7.852524 5.790792 17 6 0 -2.195236 7.250234 8.027604 18 6 0 -0.874455 7.014138 7.766725 19 6 0 2.936019 4.713896 11.333936 20 6 0 0.108862 6.431815 8.698288 21 6 0 -0.140627 6.388473 10.075684 22 6 0 0.780948 5.823694 10.943027 23 6 0 1.975815 5.299486 10.436806 24 6 0 2.241156 5.346720 9.064412 25 6 0 1.310458 5.910561 8.204359 26 6 0 0.048652 9.668729 2.734308 27 6 0 1.163781 9.371563 1.952162 28 6 0 1.248266 9.869766 0.660864 29 6 0 0.260972 10.664993 0.101239 30 6 0 -0.856170 10.968302 0.872974 31 6 0 -0.940082 10.468391 2.161398 32 1 0 4.072573 11.757428 5.945411 33 1 0 0.833559 12.504811 3.440104 34 1 0 1.010973 8.011576 5.298142 35 1 0 -2.196946 8.913708 4.110560 36 1 0 -2.752049 7.042245 8.928955 37 1 0 -1.053213 6.815642 10.477778 38 1 0 0.587873 5.793110 12.009340 39 1 0 3.170299 4.940629 8.680787 40 1 0 1.505421 5.945631 7.138791 41 1 0 1.961172 8.762206 2.357485 42 1 0 0.371470 11.034134 -0.911191 43 1 0 -1.661459 11.585818 0.492840 44 1 0 -0.929938 11.037427 4.890320 45 1 0 -0.180580 10.044666 6.162637 46 1 0 -0.400287 6.477051 3.649470 47 1 0 -2.176597 6.447389 3.604198 48 1 0 -1.273787 7.374991 2.391700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812363 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668715 4.225577 4.795392 0.000000 5 N 5.451160 3.862142 5.505823 2.817586 0.000000 6 N 5.964262 5.162228 6.106486 3.061855 1.347863 7 N 7.638813 5.300524 5.396065 4.410493 2.188718 8 N 2.556079 5.210566 7.473538 2.814960 4.366283 9 N 9.345681 12.642524 13.320424 9.083974 10.160983 10 C 7.241021 5.820592 5.998472 4.000388 2.080185 11 C 6.592493 3.995534 5.046174 3.737579 1.346781 12 C 4.075072 2.993267 5.795332 2.416998 1.447473 13 C 4.022975 2.865475 4.881448 1.403246 2.477603 14 C 2.840741 2.976804 5.885216 2.438606 3.838775 15 C 3.721704 3.835027 5.633597 2.918696 5.023690 16 C 1.736109 4.167524 7.189686 2.963594 4.262279 17 C 1.717803 6.239679 9.565137 5.029757 5.927310 18 C 2.540271 6.274384 8.847275 4.135919 5.337391 19 C 8.191181 11.527685 12.412966 8.053995 9.164646 20 C 3.985441 7.569760 9.577568 4.821927 6.046047 21 C 4.698985 8.635049 10.919504 6.138300 7.032101 22 C 6.073642 9.869505 11.738890 7.028557 7.942618 23 C 6.757471 10.156283 11.350447 6.832502 7.988814 24 C 6.293033 9.274089 10.067231 5.681592 7.135943 25 C 4.977004 7.951086 9.108122 4.543494 6.112935 26 C 5.237014 2.371046 3.619214 2.352040 2.970198 27 C 6.417492 3.622820 2.345903 2.645222 3.585888 28 C 7.574531 4.074603 1.341419 4.031148 4.587843 29 C 7.794967 3.615846 2.347387 4.941265 5.063893 30 C 6.858530 2.344688 3.605919 4.790697 4.646099 31 C 5.538807 1.354748 4.061482 3.675622 3.636200 32 H 8.038666 6.894510 6.636240 4.725430 3.121263 33 H 6.754376 3.384358 4.815789 4.217626 2.135528 34 H 4.199141 4.773208 5.746711 0.972994 3.152386 35 H 2.829141 2.244223 6.199510 3.356505 4.130064 36 H 2.454825 7.142052 10.642666 6.093892 6.854053 37 H 4.420256 8.619776 11.417769 6.630043 7.274924 38 H 6.774919 10.722279 12.778808 8.048584 8.789880 39 H 7.120339 9.737299 9.938739 5.872358 7.469260 40 H 4.915354 7.350961 8.114023 3.694384 5.616912 41 H 6.586042 4.512590 2.588237 2.256108 3.703478 42 H 8.827649 4.507116 2.584712 5.983620 6.025933 43 H 7.277414 2.555266 4.507294 5.756750 5.379070 44 H 4.107009 2.295152 6.117015 3.357881 2.080386 45 H 3.526639 3.831771 6.739148 2.716457 2.043918 46 H 4.207732 4.675128 5.557710 2.569218 5.122045 47 H 3.480816 4.404574 6.602593 3.911534 5.938933 48 H 4.616722 3.535960 4.887651 3.292732 5.219182 6 7 8 9 10 6 N 0.000000 7 N 2.260235 0.000000 8 N 4.445132 6.412575 0.000000 9 N 9.187426 11.286285 7.630623 0.000000 10 C 1.319266 1.359560 5.729279 9.974983 0.000000 11 C 2.202691 1.318436 5.644480 11.343633 2.086654 12 C 2.429673 3.600913 3.344649 10.006707 3.469318 13 C 3.282532 4.356197 2.974275 10.028048 4.252054 14 C 4.606245 5.853796 2.479591 10.053838 5.702871 15 C 5.699395 6.843787 3.168248 10.355905 6.710089 16 C 4.722601 6.413081 1.300666 8.886850 5.981882 17 C 6.062944 8.056155 2.307916 7.753813 7.380540 18 C 5.262740 7.371957 1.381133 6.861522 6.567247 19 C 8.258039 10.411462 6.490062 1.157518 9.128723 20 C 5.646191 7.875390 2.466388 5.387253 6.872129 21 C 6.556689 8.807240 3.730852 4.830892 7.746849 22 C 7.278997 9.533111 4.876352 3.507832 8.363863 23 C 7.197701 9.411720 5.083728 2.596179 8.186015 24 C 6.376032 8.542607 4.251003 3.510536 7.358600 25 C 5.545033 7.732098 2.869683 4.834195 6.657350 26 C 3.988795 4.265113 4.440795 11.390557 4.583952 27 C 4.333532 4.299260 5.228616 11.614081 4.653501 28 C 5.404016 4.840011 6.577415 12.945561 5.478931 29 C 6.098677 5.321191 7.231398 14.002463 6.168724 30 C 5.859123 5.289520 6.687666 13.825608 6.115554 31 C 4.871701 4.781377 5.350084 12.581170 5.372509 32 H 2.098723 2.151032 6.354916 9.693823 1.080432 33 H 3.230817 2.148828 6.125907 12.279409 3.148067 34 H 3.145637 4.894257 2.016486 8.195107 4.254610 35 H 5.106469 6.114451 3.321555 10.946526 6.145324 36 H 6.938773 8.956899 3.349982 7.703590 8.245668 37 H 6.922031 9.127259 4.066621 5.637198 8.139720 38 H 8.110500 10.348923 5.836224 3.483978 9.167531 39 H 6.634665 8.688622 4.894506 3.489080 7.493069 40 H 5.129024 7.204624 2.519717 5.651253 6.210988 41 H 4.121812 4.353711 4.999562 10.842477 4.442481 42 H 7.036438 6.029460 8.306997 15.014373 6.979178 43 H 6.656124 5.978966 7.432203 14.713307 6.893897 44 H 3.259980 3.978557 4.038775 10.910631 4.128320 45 H 2.506935 4.192597 2.724928 9.139429 3.744336 46 H 5.565045 6.844600 2.972771 9.620225 6.558400 47 H 6.612009 7.847687 3.467794 10.532187 7.686544 48 H 6.028724 6.828327 4.173074 11.315424 6.889906 11 12 13 14 15 11 C 0.000000 12 C 2.527758 0.000000 13 C 3.332696 1.550271 0.000000 14 C 4.757889 2.549514 1.560288 0.000000 15 C 5.823392 3.914565 2.549921 1.534524 0.000000 16 C 5.431433 2.956365 2.519677 1.506432 2.483362 17 C 7.212978 4.762332 4.813687 3.913956 4.678838 18 C 6.666174 4.352904 4.273111 3.670943 4.347248 19 C 10.383389 8.933454 8.947555 8.927205 9.260008 20 C 7.384708 5.330349 5.292975 4.938425 5.479170 21 C 8.370891 6.359896 6.527464 6.144244 6.769300 22 C 9.253930 7.440751 7.598682 7.344142 7.883409 23 C 9.254867 7.635199 7.637363 7.540656 7.922966 24 C 8.372612 6.804491 6.617810 6.603153 6.862416 25 C 7.391836 5.607214 5.360215 5.240027 5.551638 26 C 3.205223 2.505022 1.524025 2.531407 3.009805 27 C 3.568238 3.563085 2.535886 3.625776 3.681665 28 C 4.203088 4.693155 3.806565 4.772006 4.693588 29 C 4.523730 5.048731 4.346815 5.122783 5.147476 30 C 4.237519 4.365182 3.842844 4.415295 4.689037 31 C 3.584174 3.090192 2.554037 3.111830 3.649230 32 H 3.129565 4.454435 5.178329 6.606800 7.553437 33 H 1.081598 2.861573 3.525961 4.817482 5.837313 34 H 4.281890 2.622208 1.931544 2.536953 3.106736 35 H 4.895425 2.768340 2.165960 1.093335 2.160862 36 H 8.138334 5.720267 5.871978 4.950004 5.679433 37 H 8.606365 6.502654 6.806451 6.303074 7.046362 38 H 10.092158 8.299424 8.558155 8.276036 8.865635 39 H 8.626952 7.271696 6.969473 7.084844 7.205549 40 H 6.839049 5.127876 4.648870 4.614766 4.772433 41 H 3.859548 3.810843 2.736490 3.877244 3.825231 42 H 5.346945 6.093306 5.429666 6.175238 6.117939 43 H 4.902190 5.042121 4.687613 5.084936 5.405985 44 H 2.748596 1.091607 2.187438 2.818665 4.240888 45 H 3.314466 1.091668 2.179285 2.761085 4.184083 46 H 5.981224 4.192771 2.765440 2.163010 1.091739 47 H 6.787400 4.713552 3.502547 2.171206 1.092241 48 H 5.787614 4.240475 2.809379 2.172687 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431011 0.000000 18 C 2.224310 1.366844 0.000000 19 C 7.738445 6.610190 5.704018 0.000000 20 C 3.595350 2.535447 1.474388 4.229741 0.000000 21 C 4.715806 3.026331 2.502249 3.721983 1.400480 22 C 5.972764 4.403678 3.774442 2.455360 2.420820 23 C 6.316132 5.196858 4.265372 1.438662 2.791080 24 C 5.538801 4.937602 3.764480 2.456428 2.420364 25 C 4.154524 3.757107 2.486614 3.724071 1.399823 26 C 3.861380 6.237238 5.764044 10.336385 6.786036 27 C 4.890350 7.259065 6.597045 10.623199 7.434055 28 C 6.140725 8.543332 7.946938 11.972717 8.815777 29 C 6.575360 8.973338 8.566073 12.990185 9.583954 30 C 5.852780 8.173485 7.947298 12.764404 9.096512 31 C 4.503704 6.807667 6.584517 11.501036 7.754041 32 H 6.771838 7.995984 7.091479 8.940877 7.186897 33 H 5.693863 7.604560 7.196142 11.288546 8.065665 34 H 2.522519 4.278946 3.262457 7.142220 3.856221 35 H 2.120271 4.255629 4.327227 9.806268 5.702963 36 H 3.489923 1.079691 2.208377 6.599944 2.934389 37 H 4.817332 2.737962 2.724181 4.589588 2.159705 38 H 6.862690 5.071797 4.650709 2.671079 3.405946 39 H 6.184739 5.877916 4.636269 2.673105 3.405340 40 H 3.772842 4.023287 2.683248 4.600328 2.149135 41 H 4.929995 7.191108 6.352669 9.895241 7.004823 42 H 7.641050 10.040316 9.644632 14.016613 10.657973 43 H 6.484384 8.709471 8.627227 13.634129 9.850236 44 H 3.351589 5.078028 4.946073 9.821041 6.065590 45 H 2.564212 3.917371 3.498380 8.054354 4.423346 46 H 2.756018 4.794551 4.179125 8.560997 5.074627 47 H 2.696701 4.495713 4.398115 9.428292 5.583307 48 H 3.437404 5.712096 5.401905 10.235598 6.524902 21 22 23 24 25 21 C 0.000000 22 C 1.385843 0.000000 23 C 2.407411 1.399557 0.000000 24 C 2.789411 2.426707 1.398607 0.000000 25 C 2.415762 2.790740 2.408305 1.387014 0.000000 26 C 8.043115 9.094153 9.062710 7.972268 6.755549 27 C 8.751680 9.673138 9.446184 8.242827 7.147728 28 C 10.133472 11.059474 10.815998 9.594967 8.519594 29 C 10.859993 11.884987 11.770866 10.608658 9.453391 30 C 10.304208 11.425985 11.472685 10.406501 9.166473 31 C 8.939843 10.082270 10.183438 9.165337 7.896589 32 H 7.977210 8.427346 8.140887 7.360667 6.849670 33 H 9.076869 10.046589 10.108180 9.211538 8.149214 34 H 5.175476 6.058422 5.890010 4.774893 3.598618 35 H 6.796173 8.068373 8.396185 7.547238 6.170896 36 H 2.926078 4.245400 5.259612 5.274965 4.278985 37 H 1.084881 2.136484 3.387539 3.874043 3.402138 38 H 2.150394 1.084083 2.154742 3.406643 3.874765 39 H 3.873528 3.406836 2.153874 1.084151 2.150991 40 H 3.395721 3.874525 3.393475 2.146629 1.083824 41 H 8.344025 9.150919 8.790112 7.531720 6.537678 42 H 11.939675 12.955263 12.815504 11.634219 10.498855 43 H 11.007099 12.180881 12.313821 11.297283 10.025386 44 H 7.008836 8.169787 8.492990 7.737120 6.502844 45 H 5.355491 6.449285 6.740570 6.029577 4.845890 46 H 6.432068 7.417423 7.287005 6.129965 4.898425 47 H 6.784451 7.936907 8.077422 7.109286 5.797346 48 H 7.829488 8.930490 8.921399 7.809852 6.527624 26 27 28 29 30 26 C 0.000000 27 C 1.394121 0.000000 28 C 2.403884 1.386649 0.000000 29 C 2.823238 2.431860 1.385755 0.000000 30 C 2.443800 2.791850 2.383364 1.391250 0.000000 31 C 1.394733 2.381817 2.720077 2.392788 1.384553 32 H 5.555698 5.486297 6.282230 7.062299 7.116519 33 H 3.026150 3.484287 3.852222 3.854971 3.436014 34 H 3.200853 3.615037 5.001352 5.883105 5.640085 35 H 2.739861 4.020298 4.968293 5.018268 4.062143 36 H 7.288072 8.332772 9.610345 10.006556 9.160083 37 H 8.325595 9.172454 10.535477 11.145274 10.465929 38 H 10.066648 10.690361 12.076554 12.870314 12.364729 39 H 8.213417 8.302631 9.607797 10.716397 10.653978 40 H 5.948370 6.225339 7.578159 8.564354 8.370472 41 H 2.149771 1.082329 2.147893 3.406160 3.874022 42 H 3.906175 3.404510 2.143801 1.083277 2.166721 43 H 3.409383 3.874859 3.382244 2.167259 1.083660 44 H 2.734841 3.973856 4.898602 4.948966 4.018617 45 H 3.456489 4.470847 5.686976 6.109036 5.412029 46 H 3.350504 3.702075 4.812484 5.528658 5.299821 47 H 4.010670 4.736891 5.666177 6.000053 5.444426 48 H 2.669730 3.181388 3.947207 4.292529 3.923368 31 32 33 34 35 31 C 0.000000 32 H 6.411481 0.000000 33 H 2.987959 4.162494 0.000000 34 H 4.436408 4.880959 4.865484 0.000000 35 H 2.792128 7.124625 4.746524 3.537645 0.000000 36 H 7.798816 8.815325 8.533680 5.318152 5.198792 37 H 9.083917 8.440217 9.244209 5.702609 6.800843 38 H 11.007946 9.191706 10.887566 7.081016 8.937789 39 H 9.484399 7.400346 9.494312 5.053286 8.091950 40 H 7.156136 6.464627 7.560061 2.810800 5.629137 41 H 3.371467 5.128604 4.055942 3.180218 4.515105 42 H 3.388368 7.825235 4.616295 6.935462 6.025857 43 H 2.133803 7.914487 3.969386 6.558051 4.529329 44 H 2.787637 5.163016 2.714086 3.617903 2.592975 45 H 4.094668 4.590212 3.806964 2.510100 3.091249 46 H 4.293778 7.291104 6.156305 2.657920 3.062334 47 H 4.447370 8.528184 6.766116 3.934047 2.517846 48 H 3.119858 7.772913 5.644032 3.751369 2.484824 36 37 38 39 40 36 H 0.000000 37 H 2.310031 0.000000 38 H 4.712132 2.466661 0.000000 39 H 6.289085 4.958115 4.298246 0.000000 40 H 4.746925 4.295621 4.958569 2.481854 0.000000 41 H 8.267825 8.877769 10.191162 7.486694 5.567916 42 H 11.068876 12.228410 13.944722 11.703431 9.590668 43 H 9.643728 11.082578 13.086051 11.599436 9.274131 44 H 5.965915 7.004167 8.971458 8.267438 6.075605 45 H 4.824884 5.459718 7.269813 6.604594 4.538453 46 H 5.807167 6.867805 8.445807 6.357974 4.011171 47 H 5.388696 6.974504 8.872248 7.525382 5.128583 48 H 6.710565 8.108402 9.923060 8.076425 5.683480 41 42 43 44 45 41 H 0.000000 42 H 4.286380 0.000000 43 H 4.957131 2.531494 0.000000 44 H 4.466587 5.945687 4.491513 0.000000 45 H 4.550933 7.163997 6.059270 1.779299 0.000000 46 H 3.530955 6.493246 6.136316 4.755762 4.369457 47 H 4.902428 6.922399 6.029044 4.927141 4.844595 48 H 3.520013 5.196661 4.635410 4.446883 4.747866 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775186 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367528 0.0722970 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1223442982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000090 -0.000054 0.000040 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3588 3342. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2789 2670. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 5 cycles NFock= 5 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000045 -0.000004582 -0.000001046 2 9 -0.000002549 -0.000001098 -0.000000742 3 9 -0.000000482 0.000005027 0.000003365 4 8 -0.000000797 0.000003151 0.000000231 5 7 -0.000004171 -0.000000900 0.000002849 6 7 -0.000004170 0.000003480 0.000004133 7 7 -0.000006567 0.000002774 0.000003794 8 7 0.000001717 -0.000000967 -0.000001726 9 7 0.000002079 0.000000917 0.000001361 10 6 -0.000002168 0.000002359 0.000000879 11 6 -0.000001831 0.000003405 -0.000001061 12 6 0.000000049 0.000004330 0.000001306 13 6 0.000000955 -0.000005690 0.000001757 14 6 0.000001910 0.000000570 -0.000000528 15 6 0.000000456 -0.000001906 -0.000002952 16 6 0.000000726 -0.000003183 -0.000001752 17 6 0.000000164 -0.000004265 -0.000000530 18 6 -0.000000497 -0.000002192 -0.000001277 19 6 -0.000001331 0.000002499 -0.000002488 20 6 -0.000000826 -0.000000536 -0.000001956 21 6 -0.000000234 -0.000002853 0.000001600 22 6 -0.000002895 0.000000063 -0.000000525 23 6 0.000004032 -0.000001654 0.000001300 24 6 0.000000955 0.000001435 -0.000001617 25 6 0.000004027 -0.000000478 -0.000001034 26 6 0.000002298 0.000000166 -0.000001395 27 6 -0.000000642 0.000002007 0.000002254 28 6 0.000005144 0.000002181 -0.000003915 29 6 -0.000000397 0.000001948 0.000002377 30 6 -0.000000627 0.000000509 0.000000566 31 6 0.000000434 -0.000000522 -0.000002861 32 1 -0.000004322 0.000003757 0.000003812 33 1 -0.000003474 0.000001643 0.000002015 34 1 -0.000000588 0.000001299 -0.000001128 35 1 0.000001634 -0.000002516 -0.000001223 36 1 -0.000000822 -0.000004708 -0.000002210 37 1 -0.000000598 -0.000003693 -0.000001232 38 1 -0.000000865 -0.000002029 -0.000000654 39 1 0.000002764 0.000002032 -0.000000019 40 1 0.000002388 0.000000436 -0.000000047 41 1 0.000001343 0.000002955 0.000001538 42 1 0.000001132 0.000002394 0.000000645 43 1 -0.000000883 -0.000000473 0.000000225 44 1 -0.000002143 -0.000002248 0.000002342 45 1 -0.000002407 -0.000001724 -0.000000140 46 1 0.000004593 -0.000000207 -0.000000523 47 1 0.000004542 -0.000001954 -0.000002203 48 1 0.000002988 -0.000000960 -0.000001565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006567 RMS 0.000002340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003858 RMS 0.000000834 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= -3.28D-09 DEPred=-2.98D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 6.02D-04 DXMaxT set to 3.64D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00286 0.00313 0.00630 0.00722 Eigenvalues --- 0.00993 0.01107 0.01247 0.01442 0.01606 Eigenvalues --- 0.01657 0.01795 0.01867 0.02095 0.02100 Eigenvalues --- 0.02151 0.02157 0.02185 0.02186 0.02203 Eigenvalues --- 0.02204 0.02209 0.02216 0.02223 0.02233 Eigenvalues --- 0.02243 0.02265 0.02266 0.02283 0.02361 Eigenvalues --- 0.02442 0.02466 0.02538 0.02914 0.03355 Eigenvalues --- 0.04529 0.04730 0.04837 0.05094 0.05543 Eigenvalues --- 0.05566 0.05678 0.05875 0.06439 0.06560 Eigenvalues --- 0.07022 0.08221 0.08296 0.09475 0.12707 Eigenvalues --- 0.15344 0.15579 0.15970 0.15992 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16019 0.16051 0.16169 0.16444 0.17109 Eigenvalues --- 0.18734 0.19181 0.20653 0.22011 0.22358 Eigenvalues --- 0.22866 0.23069 0.23443 0.23589 0.23995 Eigenvalues --- 0.24463 0.24663 0.24694 0.24871 0.24994 Eigenvalues --- 0.25004 0.25081 0.25246 0.25983 0.26081 Eigenvalues --- 0.27808 0.28718 0.29018 0.29537 0.30616 Eigenvalues --- 0.31193 0.33162 0.34166 0.34552 0.34565 Eigenvalues --- 0.34617 0.34698 0.34993 0.35082 0.35367 Eigenvalues --- 0.35428 0.35493 0.35546 0.35554 0.35570 Eigenvalues --- 0.35625 0.35735 0.35838 0.36102 0.36397 Eigenvalues --- 0.37878 0.39955 0.40687 0.41990 0.42540 Eigenvalues --- 0.43098 0.43527 0.45389 0.45801 0.46597 Eigenvalues --- 0.46732 0.46964 0.47206 0.47327 0.47639 Eigenvalues --- 0.47759 0.48122 0.50096 0.50503 0.52698 Eigenvalues --- 0.53399 0.53638 0.54484 0.56327 0.60241 Eigenvalues --- 0.64821 0.70227 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.86292927D-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= 1.52699483D-03 Quartic linear search produced a step of 0.09712. Iteration 1 RMS(Cart)= 0.00007068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53491 R5 2.65175 -0.00000 0.00000 -0.00001 -0.00001 2.65175 R6 1.83869 -0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 0.00000 0.00000 2.54710 R8 2.54505 0.00000 -0.00000 0.00000 0.00000 2.54505 R9 2.73533 -0.00000 -0.00000 -0.00001 -0.00001 2.73532 R10 2.49305 -0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 -0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R15 2.18739 0.00000 -0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92959 0.00000 -0.00000 0.00001 0.00001 2.92959 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94852 -0.00000 -0.00000 -0.00001 -0.00001 2.94851 R22 2.87999 0.00000 0.00000 0.00001 0.00001 2.88000 R23 2.89983 0.00000 0.00000 0.00000 0.00001 2.89984 R24 2.84674 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06404 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 -0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71868 -0.00000 -0.00000 -0.00000 -0.00000 2.71867 R33 2.64652 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64528 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64478 0.00000 0.00000 0.00000 0.00000 2.64478 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64298 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62108 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63451 -0.00000 -0.00000 -0.00000 -0.00000 2.63450 R44 2.63566 0.00000 0.00000 0.00000 0.00001 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04530 0.00000 -0.00000 -0.00000 -0.00000 2.04530 R47 2.61870 0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61643 -0.00000 -0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 -0.00000 0.00000 0.00000 1.56156 A2 1.87389 -0.00000 -0.00000 -0.00001 -0.00001 1.87388 A3 1.91388 0.00000 -0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 -0.00000 0.00000 0.00000 2.26040 A6 1.78903 -0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00001 1.78655 A8 1.95549 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00829 -0.00000 -0.00000 -0.00000 -0.00001 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00001 0.00001 2.15129 A12 1.92700 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00001 0.00001 2.14271 A14 2.21347 0.00000 -0.00000 -0.00000 -0.00001 2.21346 A15 1.94488 0.00000 0.00000 0.00001 0.00001 1.94489 A16 1.90656 0.00000 0.00000 0.00001 0.00001 1.90656 A17 1.85650 0.00000 0.00000 -0.00000 -0.00000 1.85650 A18 1.93005 0.00000 -0.00000 0.00001 0.00001 1.93006 A19 1.91878 -0.00000 -0.00000 -0.00001 -0.00001 1.91876 A20 1.90535 -0.00000 -0.00000 -0.00001 -0.00001 1.90534 A21 1.91531 -0.00000 -0.00000 -0.00001 -0.00001 1.91530 A22 1.93095 0.00000 0.00000 -0.00000 -0.00000 1.93095 A23 1.86501 -0.00000 -0.00000 -0.00001 -0.00001 1.86500 A24 1.92153 -0.00000 -0.00000 -0.00000 -0.00000 1.92153 A25 1.90481 0.00000 0.00000 0.00002 0.00002 1.90483 A26 1.92530 0.00000 0.00000 0.00000 0.00000 1.92530 A27 1.93659 -0.00000 0.00000 -0.00000 0.00000 1.93659 A28 1.92828 0.00000 0.00000 0.00001 0.00001 1.92829 A29 1.88717 -0.00000 -0.00000 -0.00001 -0.00001 1.88717 A30 1.91106 -0.00000 -0.00000 -0.00001 -0.00001 1.91105 A31 1.91085 0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91541 -0.00000 -0.00000 -0.00001 -0.00001 1.91540 A34 1.92618 0.00000 0.00000 0.00000 0.00001 1.92619 A35 1.92813 0.00000 0.00000 0.00001 0.00001 1.92814 A36 1.90103 0.00000 -0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 -0.00000 -0.00000 -0.00000 1.89784 A38 1.89471 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 -0.00000 -0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00001 0.00001 2.13260 A41 2.16297 -0.00000 -0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11157 0.00000 -0.00000 -0.00000 -0.00000 2.11156 A44 2.24516 0.00000 0.00000 0.00001 0.00001 2.24516 A45 1.99403 0.00000 -0.00000 0.00000 0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 -0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 -0.00000 -0.00000 -0.00000 -0.00000 2.11160 A49 2.09049 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 0.00000 -0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 0.00000 0.00000 2.10562 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08046 -0.00000 -0.00000 -0.00000 -0.00000 2.08046 A54 2.08748 -0.00000 0.00000 0.00000 0.00000 2.08749 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 -0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 -0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 0.00000 -0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08850 A61 2.09112 0.00000 -0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 -0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 -0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09680 -0.00000 -0.00000 -0.00000 -0.00000 2.09680 A66 2.10525 -0.00000 -0.00000 -0.00001 -0.00001 2.10524 A67 2.12996 0.00000 0.00000 0.00001 0.00001 2.12997 A68 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 0.00000 -0.00000 0.00000 0.00000 2.08818 A70 2.09348 -0.00000 -0.00000 -0.00000 -0.00000 2.09348 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 0.00000 -0.00000 0.00000 0.00000 2.07004 A73 2.07329 0.00000 -0.00000 0.00000 0.00000 2.07329 A74 2.13986 -0.00000 0.00000 -0.00000 -0.00000 2.13986 A75 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 A76 2.09475 -0.00000 0.00000 -0.00000 -0.00000 2.09475 A77 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A78 2.07847 0.00000 0.00000 0.00000 0.00000 2.07847 A79 2.12511 0.00000 0.00000 0.00000 0.00000 2.12511 A80 2.07961 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 0.00000 0.00000 0.00000 0.00001 2.07971 A82 2.05468 -0.00000 -0.00000 -0.00001 -0.00001 2.05467 A83 2.14873 0.00000 -0.00000 0.00000 0.00000 2.14873 A84 3.14029 -0.00000 -0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 0.00000 -0.00000 0.00000 -0.00000 3.14339 D1 -0.00089 -0.00000 0.00001 -0.00001 -0.00000 -0.00089 D2 3.12152 0.00000 -0.00000 -0.00000 -0.00000 3.12152 D3 0.00742 0.00000 -0.00000 0.00000 -0.00000 0.00742 D4 -3.11001 -0.00000 -0.00000 -0.00000 -0.00001 -3.11002 D5 1.18023 -0.00000 0.00000 0.00005 0.00005 1.18028 D6 -0.94350 0.00000 0.00000 0.00005 0.00006 -0.94344 D7 -3.03984 0.00000 0.00000 0.00006 0.00006 -3.03978 D8 0.00775 -0.00000 0.00001 -0.00003 -0.00002 0.00773 D9 3.08013 -0.00000 0.00000 -0.00005 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0.00000 -0.00000 -0.00000 0.00449 D83 0.00927 0.00000 0.00000 0.00000 0.00000 0.00927 D84 -3.13924 -0.00000 0.00000 -0.00000 -0.00000 -3.13924 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D87 -3.11451 -0.00000 0.00000 -0.00000 -0.00000 -3.11451 D88 0.01723 0.00000 0.00000 0.00000 0.00000 0.01723 D89 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D90 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D91 0.00833 0.00000 0.00000 0.00000 0.00000 0.00833 D92 -3.12968 -0.00000 0.00000 -0.00000 -0.00000 -3.12968 D93 3.13972 -0.00000 -0.00000 -0.00000 -0.00000 3.13972 D94 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D95 -0.00546 -0.00000 -0.00000 -0.00000 -0.00000 -0.00546 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D98 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13493 D99 3.13849 -0.00000 0.00000 -0.00000 -0.00000 3.13849 D100 0.00387 0.00000 0.00000 0.00000 0.00000 0.00387 D101 -3.10763 -0.00000 -0.00000 -0.00000 -0.00000 -3.10764 D102 0.02452 -0.00000 -0.00000 -0.00001 -0.00001 0.02451 D103 -0.00062 0.00000 -0.00000 0.00001 0.00001 -0.00061 D104 3.13154 0.00000 -0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 -0.00000 -0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 -0.00000 -0.00000 -0.00000 3.10530 D107 -3.12981 -0.00000 -0.00000 -0.00001 -0.00001 -3.12982 D108 -0.00119 -0.00000 -0.00000 -0.00001 -0.00001 -0.00121 D109 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13006 0.00000 0.00000 0.00001 0.00001 -3.13005 D113 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00163 -0.00000 -0.00000 -0.00001 -0.00001 -0.00163 D116 3.13848 -0.00000 -0.00000 -0.00001 -0.00001 3.13848 D117 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00001 3.14045 D119 -3.14027 0.00000 -0.00000 0.00000 0.00000 -3.14027 D120 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00161 0.00000 0.00000 0.00001 0.00001 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13905 0.00000 -0.00000 0.00001 0.00001 -3.13904 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-6.823440D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963324 7.934063 6.651666 2 9 0 -2.033503 10.791862 2.892882 3 9 0 2.330511 9.570849 -0.073214 4 8 0 1.107539 8.410848 4.416131 5 7 0 1.139939 11.152661 5.064386 6 7 0 2.168748 10.875934 5.890047 7 7 0 2.738409 12.508663 4.434600 8 7 0 -0.478883 7.355792 6.488329 9 7 0 3.706984 4.241571 12.056685 10 6 0 3.100249 11.713582 5.476386 11 6 0 1.499954 12.121495 4.200922 12 6 0 -0.086726 10.387082 5.130333 13 6 0 -0.047057 9.169793 4.171175 14 6 0 -1.327762 8.298319 4.357739 15 6 0 -1.293560 7.068885 3.440081 16 6 0 -1.457881 7.852546 5.790812 17 6 0 -2.195251 7.250198 8.027618 18 6 0 -0.874466 7.014132 7.766731 19 6 0 2.936060 4.713907 11.333897 20 6 0 0.108865 6.431815 8.698281 21 6 0 -0.140653 6.388378 10.075671 22 6 0 0.780934 5.823605 10.943003 23 6 0 1.975845 5.299495 10.436781 24 6 0 2.241215 5.346825 9.064395 25 6 0 1.310505 5.910659 8.204351 26 6 0 0.048643 9.668733 2.734313 27 6 0 1.163770 9.371514 1.952186 28 6 0 1.248288 9.869686 0.660876 29 6 0 0.261027 10.664933 0.101223 30 6 0 -0.856118 10.968290 0.872937 31 6 0 -0.940065 10.468406 2.161367 32 1 0 4.072570 11.757429 5.945432 33 1 0 0.833598 12.504768 3.440050 34 1 0 1.010896 8.011566 5.298145 35 1 0 -2.196969 8.913772 4.110599 36 1 0 -2.752063 7.042189 8.928965 37 1 0 -1.053273 6.815469 10.477770 38 1 0 0.587834 5.792948 12.009310 39 1 0 3.170392 4.940810 8.680769 40 1 0 1.505495 5.945799 7.138791 41 1 0 1.961138 8.762146 2.357538 42 1 0 0.371553 11.034053 -0.911212 43 1 0 -1.661387 11.585821 0.492781 44 1 0 -0.929955 11.037457 4.890370 45 1 0 -0.180577 10.044681 6.162658 46 1 0 -0.400311 6.477130 3.649435 47 1 0 -2.176623 6.447410 3.604261 48 1 0 -1.273910 7.375041 2.391712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812488 0.000000 3 F 8.713654 5.416015 0.000000 4 O 4.668712 4.225595 4.795360 0.000000 5 N 5.451202 3.862167 5.505862 2.817591 0.000000 6 N 5.964297 5.162264 6.106545 3.061901 1.347865 7 N 7.638855 5.300513 5.396065 4.410461 2.188716 8 N 2.556076 5.210630 7.473487 2.814939 4.366281 9 N 9.345680 12.642578 13.320297 9.083945 10.160961 10 C 7.241061 5.820606 5.998488 4.000385 2.080190 11 C 6.592541 3.995524 5.046172 3.737540 1.346782 12 C 4.075117 2.993321 5.795358 2.416993 1.447469 13 C 4.022995 2.865503 4.881445 1.403243 2.477609 14 C 2.840748 2.976849 5.885205 2.438599 3.838771 15 C 3.721683 3.835036 5.633556 2.918701 5.023694 16 C 1.736108 4.167604 7.189665 2.963584 4.262291 17 C 1.717803 6.239796 9.565114 5.029748 5.927348 18 C 2.540269 6.274473 8.847226 4.135902 5.337407 19 C 8.191179 11.527741 12.412846 8.053965 9.164625 20 C 3.985439 7.569836 9.577493 4.821901 6.046048 21 C 4.698981 8.635161 10.919461 6.138302 7.032160 22 C 6.073637 9.869604 11.738827 7.028553 7.942661 23 C 6.757472 10.156346 11.350340 6.832474 7.988799 24 C 6.293035 9.274115 10.067087 5.681533 7.135868 25 C 4.977008 7.951115 9.107989 4.543429 6.112859 26 C 5.237049 2.371053 3.619214 2.352030 2.970221 27 C 6.417498 3.622823 2.345904 2.645197 3.585922 28 C 7.574555 4.074606 1.341416 4.031124 4.587883 29 C 7.795024 3.615845 2.347385 4.941246 5.063926 30 C 6.858613 2.344684 3.605918 4.790687 4.646126 31 C 5.538887 1.354749 4.061481 3.675621 3.636226 32 H 8.038700 6.894526 6.636263 4.725439 3.121267 33 H 6.754439 3.384332 4.815771 4.217576 2.135534 34 H 4.199101 4.773228 5.746672 0.972993 3.152423 35 H 2.829161 2.244277 6.199525 3.356494 4.130047 36 H 2.454823 7.142176 10.642645 6.093884 6.854096 37 H 4.420251 8.619923 11.417765 6.630068 7.275035 38 H 6.774912 10.722397 12.778765 8.048594 8.789955 39 H 7.120343 9.737297 9.938554 5.872279 7.469140 40 H 4.915366 7.350957 8.113855 3.694281 5.616778 41 H 6.586014 4.512593 2.588241 2.256069 3.703506 42 H 8.827710 4.507114 2.584710 5.983599 6.025965 43 H 7.277517 2.555255 4.507295 5.756742 5.379092 44 H 4.107044 2.295232 6.117086 3.357880 2.080388 45 H 3.526687 3.831846 6.739152 2.716433 2.043913 46 H 4.207741 4.675104 5.557571 2.569183 5.122015 47 H 3.480763 4.404636 6.602572 3.911514 5.938934 48 H 4.616691 3.535933 4.887667 3.292790 5.219221 6 7 8 9 10 6 N 0.000000 7 N 2.260230 0.000000 8 N 4.445143 6.412554 0.000000 9 N 9.187403 11.286236 7.630625 0.000000 10 C 1.319266 1.359558 5.729271 9.974939 0.000000 11 C 2.202691 1.318436 5.644462 11.343597 2.086658 12 C 2.429672 3.600908 3.344647 10.006692 3.469317 13 C 3.282564 4.356175 2.974270 10.028034 4.252055 14 C 4.606262 5.853772 2.479591 10.053837 5.702865 15 C 5.699432 6.843758 3.168254 10.355917 6.710090 16 C 4.722623 6.413080 1.300666 8.886851 5.981890 17 C 6.062975 8.056192 2.307917 7.753812 7.380576 18 C 5.262758 7.371963 1.381133 6.861522 6.567258 19 C 8.258017 10.411416 6.490063 1.157518 9.128682 20 C 5.646193 7.875377 2.466388 5.387254 6.872122 21 C 6.556748 8.807302 3.730859 4.830890 7.746913 22 C 7.279040 9.533154 4.876357 3.507832 8.363908 23 C 7.197685 9.411683 5.083730 2.596177 8.185983 24 C 6.375954 8.542489 4.250999 3.510536 7.358488 25 C 5.544956 7.731984 2.869677 4.834195 6.657243 26 C 3.988839 4.265093 4.440790 11.390530 4.583958 27 C 4.333590 4.299252 5.228579 11.614007 4.653517 28 C 5.404074 4.840006 6.577385 12.945475 5.478946 29 C 6.098721 5.321176 7.231390 14.002402 6.168729 30 C 5.859158 5.289501 6.687681 13.825588 6.115557 31 C 4.871740 4.781360 5.350108 12.581171 5.372518 32 H 2.098723 2.151035 6.354909 9.693771 1.080433 33 H 3.230821 2.148825 6.125893 12.279379 3.148069 34 H 3.145723 4.894272 2.016437 8.195097 4.254655 35 H 5.106466 6.114424 3.321554 10.946524 6.145309 36 H 6.938805 8.956949 3.349985 7.703595 8.245712 37 H 6.922138 9.127388 4.066634 5.637195 8.139846 38 H 8.110575 10.349011 5.836231 3.483979 9.167619 39 H 6.634540 8.688438 4.894500 3.489080 7.492892 40 H 5.128889 7.204437 2.519709 5.651250 6.210809 41 H 4.121871 4.353703 4.999497 10.842372 4.442495 42 H 7.036478 6.029443 8.306988 15.014302 6.979179 43 H 6.656151 5.978945 7.432231 14.713303 6.893897 44 H 3.259970 3.978576 4.038762 10.910607 4.128329 45 H 2.506916 4.192597 2.724917 9.139408 3.744331 46 H 5.565059 6.844518 2.972800 9.620262 6.558361 47 H 6.612026 7.847662 3.467755 10.532142 7.686534 48 H 6.028805 6.828336 4.173093 11.315460 6.889951 11 12 13 14 15 11 C 0.000000 12 C 2.527756 0.000000 13 C 3.332667 1.550275 0.000000 14 C 4.757862 2.549511 1.560282 0.000000 15 C 5.823355 3.914567 2.549918 1.534527 0.000000 16 C 5.431434 2.956378 2.519681 1.506435 2.483357 17 C 7.213022 4.762371 4.813703 3.913963 4.678826 18 C 6.666185 4.352921 4.273115 3.670946 4.347245 19 C 10.383356 8.933440 8.947541 8.927204 9.260018 20 C 7.384703 5.330352 5.292970 4.938425 5.479172 21 C 8.370956 6.359945 6.527488 6.144254 6.769294 22 C 9.253976 7.440786 7.598698 7.344149 7.883406 23 C 9.254841 7.635190 7.637353 7.540658 7.922977 24 C 8.372514 6.804436 6.617770 6.603145 6.862436 25 C 7.391740 5.607156 5.360172 5.240019 5.551659 26 C 3.205197 2.505048 1.524031 2.531410 3.009788 27 C 3.568225 3.563108 2.535883 3.625763 3.681630 28 C 4.203083 4.693188 3.806569 4.772004 4.693555 29 C 4.523720 5.048770 4.346822 5.122796 5.147453 30 C 4.237505 4.365225 3.842856 4.415319 4.689023 31 C 3.584157 3.090237 2.554053 3.111854 3.649221 32 H 3.129570 4.454434 5.178336 6.606799 7.553448 33 H 1.081598 2.861581 3.525925 4.817452 5.837261 34 H 4.281892 2.622216 1.931532 2.536910 3.106697 35 H 4.895395 2.768326 2.165950 1.093334 2.160867 36 H 8.138390 5.720309 5.871995 4.950011 5.679418 37 H 8.606492 6.502746 6.806501 6.303092 7.046348 38 H 10.092244 8.299483 8.558185 8.276046 8.865627 39 H 8.626797 7.271608 6.969412 7.084832 7.205580 40 H 6.838883 5.127774 4.648796 4.614753 4.772472 41 H 3.859531 3.810848 2.736476 3.877216 3.825191 42 H 5.346936 6.093345 5.429673 6.175253 6.117916 43 H 4.902176 5.042164 4.687625 5.084965 5.405976 44 H 2.748625 1.091606 2.187446 2.818656 4.240885 45 H 3.314476 1.091669 2.179280 2.761077 4.184079 46 H 5.981137 4.192746 2.765400 2.163005 1.091741 47 H 6.787376 4.713553 3.502544 2.171211 1.092240 48 H 5.787607 4.240501 2.809411 2.172695 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224312 1.366844 0.000000 19 C 7.738447 6.610190 5.704018 0.000000 20 C 3.595350 2.535447 1.474388 4.229741 0.000000 21 C 4.715813 3.026323 2.502250 3.721982 1.400481 22 C 5.972768 4.403671 3.774442 2.455361 2.420821 23 C 6.316135 5.196860 4.265375 1.438660 2.791083 24 C 5.538799 4.937608 3.764481 2.456427 2.420363 25 C 4.154522 3.757117 2.486617 3.724070 1.399825 26 C 3.861391 6.237263 5.764050 10.336359 6.786029 27 C 4.890334 7.259054 6.597014 10.623126 7.434007 28 C 6.140721 8.543335 7.946915 11.972636 8.815732 29 C 6.575378 8.973374 8.566079 12.990130 9.583937 30 C 5.852818 8.173552 7.947333 12.764388 9.096528 31 C 4.503747 6.807735 6.584559 11.501039 7.754068 32 H 6.771847 7.996012 7.091486 8.940828 7.186884 33 H 5.693867 7.604617 7.196161 11.288519 8.065667 34 H 2.522473 4.278911 3.262419 7.142206 3.856189 35 H 2.120275 4.255645 4.327233 9.806267 5.702965 36 H 3.489926 1.079691 2.208380 6.599950 2.934396 37 H 4.817344 2.737946 2.724183 4.589585 2.159707 38 H 6.862697 5.071786 4.650708 2.671082 3.405947 39 H 6.184736 5.877925 4.636270 2.673104 3.405341 40 H 3.772841 4.023306 2.683255 4.600325 2.149139 41 H 4.929953 7.191061 6.352604 9.895137 7.004740 42 H 7.641069 10.040354 9.644637 14.016548 10.657953 43 H 6.484435 8.709558 8.627278 13.634130 9.850269 44 H 3.351591 5.078054 4.946077 9.821018 6.065581 45 H 2.564221 3.917413 3.498394 8.054334 4.423343 46 H 2.756034 4.794573 4.179153 8.561032 5.074659 47 H 2.696665 4.495653 4.398061 9.428246 5.583255 48 H 3.437403 5.712082 5.401910 10.235631 6.524918 21 22 23 24 25 21 C 0.000000 22 C 1.385841 0.000000 23 C 2.407411 1.399559 0.000000 24 C 2.789409 2.426708 1.398608 0.000000 25 C 2.415763 2.790742 2.408307 1.387013 0.000000 26 C 8.043140 9.094166 9.062690 7.972214 6.755496 27 C 8.751664 9.673108 9.446118 8.242725 7.147630 28 C 10.133461 11.059446 10.815928 9.594858 8.519494 29 C 10.860013 11.884989 11.770823 10.608575 9.453317 30 C 10.304261 11.426021 11.472679 10.406456 9.166434 31 C 8.939905 10.082319 10.183450 9.165311 7.896568 32 H 7.977269 8.427387 8.140846 7.360546 6.849557 33 H 9.076940 10.046641 10.108161 9.211448 8.149126 34 H 5.175476 6.058422 5.889994 4.774847 3.598556 35 H 6.796185 8.068381 8.396186 7.547229 6.170888 36 H 2.926067 4.245393 5.259621 5.274981 4.279005 37 H 1.084881 2.136481 3.387538 3.874041 3.402141 38 H 2.150393 1.084084 2.154743 3.406644 3.874767 39 H 3.873528 3.406837 2.153874 1.084152 2.150990 40 H 3.395724 3.874526 3.393475 2.146626 1.083824 41 H 8.343972 9.150854 8.790013 7.531586 6.537547 42 H 11.939691 12.955260 12.815453 11.634127 10.498775 43 H 11.007171 12.180936 12.313833 11.297253 10.025363 44 H 7.008871 8.169808 8.492971 7.737060 6.502783 45 H 5.355541 6.449317 6.740554 6.029511 4.845820 46 H 6.432091 7.417450 7.287043 6.130011 4.898473 47 H 6.784379 7.936838 8.077377 7.109264 5.797326 48 H 7.829495 8.930504 8.921430 7.809894 6.527663 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403887 1.386651 0.000000 29 C 2.823240 2.431860 1.385754 0.000000 30 C 2.443801 2.791849 2.383364 1.391251 0.000000 31 C 1.394736 2.381816 2.720079 2.392788 1.384552 32 H 5.555711 5.486321 6.282251 7.062307 7.116524 33 H 3.026106 3.484255 3.852199 3.854944 3.435983 34 H 3.200839 3.615007 5.001323 5.883083 5.640074 35 H 2.739873 4.020303 4.968316 5.018307 4.062190 36 H 7.288100 8.332763 9.610351 10.006598 9.160157 37 H 8.325651 9.172471 10.535504 11.145334 10.466022 38 H 10.066678 10.690349 12.076545 12.870337 12.364788 39 H 8.213337 8.302499 9.607652 10.716277 10.653897 40 H 5.948284 6.225204 7.578023 8.564245 8.370398 41 H 2.149766 1.082329 2.147897 3.406161 3.874021 42 H 3.906177 3.404510 2.143799 1.083277 2.166722 43 H 3.409383 3.874858 3.382245 2.167262 1.083661 44 H 2.734894 3.973911 4.898679 4.949054 4.018707 45 H 3.456505 4.470849 5.686993 6.109068 5.412075 46 H 3.350423 3.701953 4.812359 5.528550 5.299738 47 H 4.010678 4.736873 5.666173 6.000076 5.444468 48 H 2.669746 3.181410 3.947219 4.292524 3.923349 31 32 33 34 35 31 C 0.000000 32 H 6.411492 0.000000 33 H 2.987922 4.162497 0.000000 34 H 4.436405 4.881016 4.865472 0.000000 35 H 2.792168 7.124613 4.746496 3.537603 0.000000 36 H 7.798890 8.815360 8.533752 5.318120 5.198807 37 H 9.084015 8.440339 9.244344 5.702627 6.800866 38 H 11.008014 9.191792 10.887659 7.081029 8.937802 39 H 9.484343 7.400154 9.494165 5.053227 8.091936 40 H 7.156080 6.464443 7.559907 2.810693 5.629125 41 H 3.371466 5.128630 4.055909 3.180173 4.515093 42 H 3.388368 7.825238 4.616272 6.935438 6.025901 43 H 2.133799 7.914487 3.969359 6.558042 4.529382 44 H 2.787719 5.163020 2.714139 3.617900 2.592953 45 H 4.094715 4.590202 3.806989 2.510089 3.091236 46 H 4.293712 7.291078 6.156199 2.657864 3.062331 47 H 4.447408 8.528176 6.766091 3.933968 2.517883 48 H 3.119843 7.772972 5.643997 3.751380 2.484814 36 37 38 39 40 36 H 0.000000 37 H 2.309998 0.000000 38 H 4.712117 2.466657 0.000000 39 H 6.289107 4.958115 4.298247 0.000000 40 H 4.746956 4.295626 4.958570 2.481850 0.000000 41 H 8.267779 8.877747 10.191114 7.486531 5.567747 42 H 11.068922 12.228470 13.944742 11.703298 9.590552 43 H 9.643825 11.082692 13.086130 11.599370 9.274073 44 H 5.965945 7.004244 8.971503 8.267349 6.075508 45 H 4.824931 5.459817 7.269871 6.604496 4.538338 46 H 5.807190 6.867823 8.445830 6.358027 4.011236 47 H 5.388632 6.974418 8.872169 7.525379 5.128597 48 H 6.710543 8.108398 9.923068 8.076480 5.683536 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957130 2.531499 0.000000 44 H 4.466620 5.945779 4.491602 0.000000 45 H 4.550909 7.164031 6.059325 1.779294 0.000000 46 H 3.530826 6.493136 6.136245 4.755736 4.369438 47 H 4.902386 6.922427 6.029100 4.927148 4.844580 48 H 3.520052 5.196655 4.635380 4.446896 4.747882 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775186 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722973 0.0649764 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1207407757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000029 -0.000020 0.000027 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2399 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2065 700. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 5 cycles NFock= 5 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 -0.000000874 -0.000004181 -0.000001581 2 9 -0.000000507 -0.000002591 0.000000690 3 9 0.000001119 0.000004453 0.000002300 4 8 0.000000790 0.000001770 0.000001910 5 7 -0.000001196 0.000000704 0.000002816 6 7 -0.000003312 -0.000000936 0.000000861 7 7 -0.000004125 0.000001850 -0.000000579 8 7 0.000001408 -0.000001380 -0.000001179 9 7 0.000002037 0.000000955 0.000001184 10 6 -0.000007214 0.000005574 0.000005213 11 6 -0.000001087 0.000004546 0.000001335 12 6 -0.000002318 0.000001890 0.000000858 13 6 0.000002551 -0.000002568 -0.000000746 14 6 -0.000000926 -0.000001299 -0.000001449 15 6 0.000002850 -0.000001625 -0.000002608 16 6 0.000001259 -0.000001947 -0.000001252 17 6 0.000000410 -0.000003942 -0.000002168 18 6 0.000000132 -0.000002148 -0.000001002 19 6 -0.000000398 0.000002028 -0.000001239 20 6 0.000000153 -0.000001147 -0.000001537 21 6 -0.000000348 -0.000002244 0.000000111 22 6 -0.000001181 -0.000000954 0.000000000 23 6 0.000001930 -0.000000529 -0.000000193 24 6 0.000002295 0.000000698 -0.000000608 25 6 0.000002047 0.000000104 -0.000000578 26 6 -0.000001015 0.000001754 0.000000372 27 6 0.000000400 0.000002882 0.000000543 28 6 0.000003432 0.000002426 -0.000000836 29 6 -0.000000706 0.000001912 0.000002038 30 6 -0.000000266 0.000000509 -0.000000536 31 6 0.000000163 -0.000000948 -0.000000016 32 1 -0.000004359 0.000003871 0.000003264 33 1 -0.000003736 0.000001007 0.000002194 34 1 0.000001138 0.000000519 0.000000595 35 1 0.000000410 -0.000002401 -0.000001323 36 1 -0.000000539 -0.000004852 -0.000002306 37 1 -0.000000746 -0.000003710 -0.000001378 38 1 -0.000000767 -0.000002032 -0.000000901 39 1 0.000002330 0.000002177 0.000000123 40 1 0.000002174 0.000000597 -0.000000117 41 1 0.000001425 0.000002937 0.000000932 42 1 0.000000911 0.000002451 0.000000601 43 1 -0.000000563 -0.000000539 0.000000019 44 1 -0.000002856 -0.000001450 0.000000749 45 1 -0.000002316 -0.000001451 -0.000000357 46 1 0.000003343 -0.000000225 -0.000000955 47 1 0.000003753 -0.000001997 -0.000002130 48 1 0.000002892 -0.000000518 -0.000001137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007214 RMS 0.000002083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003785 RMS 0.000000671 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= -5.67D-10 DEPred=-6.82D-10 R= 8.31D-01 Trust test= 8.31D-01 RLast= 3.62D-04 DXMaxT set to 3.64D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00266 0.00311 0.00452 0.00707 Eigenvalues --- 0.00987 0.01107 0.01244 0.01448 0.01610 Eigenvalues --- 0.01666 0.01795 0.01867 0.02098 0.02100 Eigenvalues --- 0.02151 0.02157 0.02185 0.02186 0.02203 Eigenvalues --- 0.02204 0.02209 0.02216 0.02223 0.02233 Eigenvalues --- 0.02243 0.02264 0.02267 0.02286 0.02361 Eigenvalues --- 0.02443 0.02482 0.02656 0.03052 0.03721 Eigenvalues --- 0.04573 0.04790 0.04909 0.05262 0.05509 Eigenvalues --- 0.05591 0.05673 0.05883 0.06495 0.06909 Eigenvalues --- 0.07060 0.08237 0.08374 0.09449 0.12699 Eigenvalues --- 0.15524 0.15580 0.15973 0.15992 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16010 Eigenvalues --- 0.16027 0.16065 0.16160 0.16579 0.17159 Eigenvalues --- 0.19058 0.19155 0.20587 0.22012 0.22313 Eigenvalues --- 0.22854 0.23096 0.23346 0.23560 0.23982 Eigenvalues --- 0.24495 0.24659 0.24690 0.24883 0.24977 Eigenvalues --- 0.25008 0.25088 0.25325 0.25988 0.26167 Eigenvalues --- 0.28229 0.28979 0.29377 0.30293 0.30814 Eigenvalues --- 0.32750 0.33180 0.34435 0.34561 0.34610 Eigenvalues --- 0.34701 0.34784 0.35121 0.35181 0.35371 Eigenvalues --- 0.35440 0.35493 0.35545 0.35557 0.35583 Eigenvalues --- 0.35650 0.35763 0.35858 0.36102 0.36529 Eigenvalues --- 0.38037 0.39917 0.40809 0.42003 0.42538 Eigenvalues --- 0.43013 0.43704 0.45746 0.45803 0.46673 Eigenvalues --- 0.46904 0.47069 0.47309 0.47425 0.47660 Eigenvalues --- 0.48031 0.48532 0.49366 0.50302 0.53019 Eigenvalues --- 0.53216 0.53712 0.54227 0.56318 0.60375 Eigenvalues --- 0.64869 0.73540 1.30179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.50102926D-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= 1.56158625D-03 Quartic linear search produced a step of -0.17299. Iteration 1 RMS(Cart)= 0.00005133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 0.00000 0.00000 2.56011 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53491 R5 2.65175 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54710 -0.00000 -0.00000 0.00000 0.00000 2.54710 R8 2.54505 0.00000 -0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56919 0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R15 2.18739 0.00000 -0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92959 0.00000 -0.00000 0.00001 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00001 -0.00000 2.94850 R22 2.88000 -0.00000 -0.00000 0.00001 0.00000 2.88001 R23 2.89984 0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 -0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 -0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 -0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 -0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64478 0.00000 -0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 -0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 -0.00000 0.00000 0.00000 2.62039 R46 2.04530 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61870 0.00000 0.00000 -0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 -0.00000 0.00000 0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 -0.00000 -0.00000 1.78903 A7 1.78655 -0.00000 -0.00000 0.00000 0.00000 1.78655 A8 1.95550 -0.00000 -0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14271 -0.00000 -0.00000 0.00000 0.00000 2.14271 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94489 -0.00000 -0.00000 0.00000 0.00000 1.94489 A16 1.90656 0.00000 -0.00000 0.00001 0.00001 1.90657 A17 1.85650 0.00000 0.00000 -0.00000 -0.00000 1.85650 A18 1.93006 0.00000 -0.00000 0.00000 0.00000 1.93006 A19 1.91876 -0.00000 0.00000 -0.00001 -0.00001 1.91876 A20 1.90534 -0.00000 0.00000 -0.00000 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D118 3.14045 -0.00000 -0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 0.00000 0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 -0.00000 0.00001 0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 -0.00000 0.00001 0.00001 -3.13904 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.222292D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963328 7.934045 6.651665 2 9 0 -2.033478 10.791879 2.892918 3 9 0 2.330466 9.570802 -0.073254 4 8 0 1.107553 8.410857 4.416149 5 7 0 1.139954 11.152677 5.064380 6 7 0 2.168742 10.875983 5.890079 7 7 0 2.738459 12.508615 4.434546 8 7 0 -0.478879 7.355806 6.488341 9 7 0 3.706980 4.241573 12.056693 10 6 0 3.100252 11.713617 5.476411 11 6 0 1.500005 12.121452 4.200863 12 6 0 -0.086710 10.387100 5.130331 13 6 0 -0.047040 9.169801 4.171182 14 6 0 -1.327753 8.298342 4.357750 15 6 0 -1.293577 7.068915 3.440081 16 6 0 -1.457877 7.852557 5.790821 17 6 0 -2.195260 7.250171 8.027614 18 6 0 -0.874470 7.014125 7.766735 19 6 0 2.936057 4.713910 11.333904 20 6 0 0.108861 6.431811 8.698286 21 6 0 -0.140691 6.388304 10.075668 22 6 0 0.780895 5.823535 10.943001 23 6 0 1.975843 5.299496 10.436788 24 6 0 2.241248 5.346895 9.064411 25 6 0 1.310538 5.910726 8.204366 26 6 0 0.048650 9.668729 2.734313 27 6 0 1.163758 9.371491 1.952168 28 6 0 1.248261 9.869656 0.660852 29 6 0 0.261000 10.664916 0.101216 30 6 0 -0.856128 10.968288 0.872947 31 6 0 -0.940059 10.468408 2.161379 32 1 0 4.072560 11.757481 5.945482 33 1 0 0.833674 12.504687 3.439950 34 1 0 1.010896 8.011570 5.298160 35 1 0 -2.196950 8.913813 4.110619 36 1 0 -2.752080 7.042147 8.928953 37 1 0 -1.053341 6.815337 10.477762 38 1 0 0.587766 5.792823 12.009301 39 1 0 3.170452 4.940936 8.680792 40 1 0 1.505556 5.945916 7.138813 41 1 0 1.961125 8.762115 2.357509 42 1 0 0.371515 11.034033 -0.911221 43 1 0 -1.661396 11.585829 0.492805 44 1 0 -0.929944 11.037469 4.890370 45 1 0 -0.180557 10.044700 6.162656 46 1 0 -0.400314 6.477168 3.649402 47 1 0 -2.176627 6.447430 3.604290 48 1 0 -1.273968 7.375076 2.391714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812486 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668720 4.225586 4.795387 0.000000 5 N 5.451238 3.862136 5.505900 2.817593 0.000000 6 N 5.964323 5.162238 6.106635 3.061933 1.347866 7 N 7.638893 5.300489 5.396061 4.410422 2.188716 8 N 2.556076 5.210609 7.473497 2.814938 4.366293 9 N 9.345677 12.642553 13.320327 9.083934 10.160976 10 C 7.241090 5.820585 5.998584 4.000403 2.080189 11 C 6.592583 3.995495 5.046143 3.737498 1.346783 12 C 4.075153 2.993287 5.795376 2.416993 1.447467 13 C 4.023012 2.865490 4.881452 1.403243 2.477611 14 C 2.840750 2.976828 5.885195 2.438603 3.838767 15 C 3.721665 3.835010 5.633529 2.918723 5.023698 16 C 1.736109 4.167586 7.189666 2.963588 4.262304 17 C 1.717803 6.239790 9.565124 5.029756 5.927391 18 C 2.540268 6.274458 8.847239 4.135904 5.337438 19 C 8.191177 11.527716 12.412873 8.053954 9.164641 20 C 3.985437 7.569816 9.577511 4.821898 6.046073 21 C 4.698977 8.635161 10.919502 6.138320 7.032233 22 C 6.073633 9.869599 11.738870 7.028565 7.942724 23 C 6.757471 10.156324 11.350366 6.832465 7.988818 24 C 6.293035 9.274074 10.067088 5.681501 7.135839 25 C 4.977010 7.951074 9.107986 4.543395 6.112827 26 C 5.237059 2.371050 3.619213 2.352040 2.970229 27 C 6.417505 3.622821 2.345904 2.645219 3.585953 28 C 7.574557 4.074607 1.341414 4.031148 4.587912 29 C 7.795020 3.615846 2.347385 4.941263 5.063938 30 C 6.858608 2.344686 3.605918 4.790697 4.646122 31 C 5.538888 1.354750 4.061480 3.675625 3.636219 32 H 8.038723 6.894507 6.636388 4.725465 3.121266 33 H 6.754488 3.384304 4.815669 4.217514 2.135536 34 H 4.199100 4.773209 5.746700 0.972993 3.152438 35 H 2.829169 2.244249 6.199510 3.356494 4.130025 36 H 2.454822 7.142171 10.642655 6.093893 6.854145 37 H 4.420245 8.619943 11.417823 6.630105 7.275147 38 H 6.774906 10.722403 12.778821 8.048616 8.790044 39 H 7.120345 9.737243 9.938539 5.872229 7.469075 40 H 4.915373 7.350901 8.113827 3.694216 5.616698 41 H 6.586024 4.512589 2.588242 2.256096 3.703547 42 H 8.827704 4.507117 2.584709 5.983618 6.025976 43 H 7.277507 2.555257 4.507296 5.756749 5.379078 44 H 4.107074 2.295195 6.117103 3.357882 2.080392 45 H 3.526728 3.831811 6.739168 2.716423 2.043911 46 H 4.207745 4.675064 5.557508 2.569186 5.122009 47 H 3.480721 4.404632 6.602551 3.911522 5.938933 48 H 4.616662 3.535902 4.887660 3.292844 5.219237 6 7 8 9 10 6 N 0.000000 7 N 2.260231 0.000000 8 N 4.445161 6.412548 0.000000 9 N 9.187421 11.286237 7.630623 0.000000 10 C 1.319266 1.359558 5.729283 9.974952 0.000000 11 C 2.202693 1.318436 5.644459 11.343603 2.086659 12 C 2.429668 3.600905 3.344657 10.006702 3.469314 13 C 3.282583 4.356151 2.974271 10.028030 4.252066 14 C 4.606272 5.853749 2.479592 10.053837 5.702870 15 C 5.699466 6.843728 3.168269 10.355938 6.710114 16 C 4.722639 6.413080 1.300666 8.886850 5.981903 17 C 6.063009 8.056237 2.307918 7.753810 7.380612 18 C 5.262786 7.371985 1.381134 6.861521 6.567284 19 C 8.258036 10.411418 6.490061 1.157518 9.128696 20 C 5.646220 7.875393 2.466387 5.387253 6.872144 21 C 6.556820 8.807381 3.730864 4.830889 7.746988 22 C 7.279105 9.533223 4.876359 3.507832 8.363976 23 C 7.197707 9.411689 5.083730 2.596176 8.185999 24 C 6.375927 8.542429 4.250994 3.510536 7.358449 25 C 5.544926 7.731923 2.869671 4.834194 6.657203 26 C 3.988873 4.265070 4.440791 11.390530 4.583987 27 C 4.333663 4.299237 5.228586 11.614021 4.653585 28 C 5.404146 4.839997 6.577392 12.945494 5.479021 29 C 6.098767 5.321163 7.231389 14.002412 6.168779 30 C 5.859178 5.289485 6.687674 13.825586 6.115581 31 C 4.871751 4.781341 5.350100 12.581164 5.372530 32 H 2.098721 2.151036 6.354922 9.693783 1.080433 33 H 3.230823 2.148823 6.125884 12.279382 3.148069 34 H 3.145765 4.894254 2.016429 8.195091 4.254683 35 H 5.106452 6.114392 3.321553 10.946520 6.145294 36 H 6.938843 8.957008 3.349987 7.703598 8.245754 37 H 6.922246 9.127520 4.066644 5.637193 8.139962 38 H 8.110664 10.349118 5.836236 3.483980 9.167717 39 H 6.634477 8.688325 4.894492 3.489080 7.492809 40 H 5.128812 7.204313 2.519699 5.651248 6.210717 41 H 4.121964 4.353687 4.999510 10.842393 4.442580 42 H 7.036525 6.029432 8.306987 15.014315 6.979232 43 H 6.656155 5.978928 7.432219 14.713295 6.893906 44 H 3.259961 3.978596 4.038764 10.910612 4.128328 45 H 2.506897 4.192600 2.724925 9.139415 3.744318 46 H 5.565093 6.844466 2.972836 9.620307 6.558378 47 H 6.612045 7.847635 3.467743 10.532130 7.686548 48 H 6.028860 6.828320 4.173115 11.315499 6.889999 11 12 13 14 15 11 C 0.000000 12 C 2.527756 0.000000 13 C 3.332638 1.550277 0.000000 14 C 4.757835 2.549506 1.560280 0.000000 15 C 5.823317 3.914566 2.549919 1.534528 0.000000 16 C 5.431436 2.956392 2.519687 1.506436 2.483359 17 C 7.213071 4.762411 4.813720 3.913966 4.678819 18 C 6.666211 4.352948 4.273123 3.670948 4.347251 19 C 10.383363 8.933450 8.947538 8.927204 9.260038 20 C 7.384722 5.330372 5.292973 4.938426 5.479184 21 C 8.371034 6.360003 6.527515 6.144261 6.769297 22 C 9.254043 7.440833 7.598717 7.344154 7.883414 23 C 9.254852 7.635203 7.637352 7.540659 7.922996 24 C 8.372465 6.804413 6.617746 6.603140 6.862465 25 C 7.391688 5.607131 5.360145 5.240014 5.551687 26 C 3.205160 2.505051 1.524033 2.531402 3.009770 27 C 3.568190 3.563124 2.535889 3.625756 3.681609 28 C 4.203051 4.693201 3.806576 4.771995 4.693529 29 C 4.523685 5.048770 4.346824 5.122782 5.147422 30 C 4.237472 4.365215 3.842855 4.415302 4.688993 31 C 3.584125 3.090224 2.554050 3.111838 3.649193 32 H 3.129571 4.454429 5.178352 6.606808 7.553484 33 H 1.081598 2.861585 3.525879 4.817412 5.837193 34 H 4.281872 2.622223 1.931530 2.536906 3.106711 35 H 4.895362 2.768303 2.165943 1.093334 2.160868 36 H 8.138452 5.720353 5.872013 4.950013 5.679407 37 H 8.606619 6.502837 6.806548 6.303106 7.046344 38 H 10.092345 8.299550 8.558216 8.276054 8.865630 39 H 8.626702 7.271560 6.969371 7.084823 7.205616 40 H 6.838774 5.127712 4.648744 4.614744 4.772514 41 H 3.859499 3.810872 2.736484 3.877212 3.825177 42 H 5.346903 6.093344 5.429675 6.175239 6.117886 43 H 4.902146 5.042145 4.687621 5.084947 5.405945 44 H 2.748652 1.091606 2.187450 2.818644 4.240871 45 H 3.314486 1.091669 2.179276 2.761070 4.184080 46 H 5.981076 4.192740 2.765381 2.163002 1.091741 47 H 6.787345 4.713551 3.502544 2.171213 1.092239 48 H 5.787575 4.240506 2.809429 2.172697 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431017 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610188 5.704016 0.000000 20 C 3.595350 2.535446 1.474387 4.229740 0.000000 21 C 4.715816 3.026316 2.502249 3.721981 1.400482 22 C 5.972770 4.403665 3.774440 2.455361 2.420821 23 C 6.316135 5.196860 4.265375 1.438659 2.791084 24 C 5.538795 4.937611 3.764480 2.456427 2.420364 25 C 4.154519 3.757123 2.486618 3.724069 1.399826 26 C 3.861392 6.237275 5.764056 10.336359 6.786033 27 C 4.890337 7.259067 6.597025 10.623139 7.434019 28 C 6.140721 8.543344 7.946925 11.972653 8.815745 29 C 6.575371 8.973377 8.566081 12.990138 9.583942 30 C 5.852809 8.173551 7.947330 12.764386 9.096525 31 C 4.503739 6.807738 6.584557 11.501032 7.754064 32 H 6.771859 7.996041 7.091508 8.940840 7.186904 33 H 5.693866 7.604673 7.196186 11.288523 8.065685 34 H 2.522467 4.278912 3.262417 7.142199 3.856185 35 H 2.120276 4.255650 4.327234 9.806263 5.702963 36 H 3.489928 1.079692 2.208383 6.599953 2.934400 37 H 4.817352 2.737934 2.724184 4.589583 2.159708 38 H 6.862700 5.071777 4.650707 2.671083 3.405947 39 H 6.184731 5.877931 4.636271 2.673104 3.405341 40 H 3.772837 4.023318 2.683259 4.600322 2.149141 41 H 4.929960 7.191078 6.352621 9.895157 7.004759 42 H 7.641063 10.040355 9.644639 14.016559 10.657958 43 H 6.484421 8.709552 8.627270 13.634122 9.850260 44 H 3.351595 5.078086 4.946095 9.821023 6.065594 45 H 2.564234 3.917460 3.498424 8.054342 4.423364 46 H 2.756051 4.794592 4.179185 8.561077 5.074697 47 H 2.696647 4.495613 4.398034 9.428232 5.583233 48 H 3.437404 5.712071 5.401920 10.235667 6.524938 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789410 2.426709 1.398609 0.000000 25 C 2.415764 2.790743 2.408307 1.387012 0.000000 26 C 8.043166 9.094188 9.062692 7.972193 6.755474 27 C 8.751700 9.673141 9.446132 8.242715 7.147616 28 C 10.133497 11.059481 10.815945 9.594852 8.519484 29 C 10.860039 11.885014 11.770831 10.608562 9.453300 30 C 10.304279 11.426037 11.472677 10.406434 9.166410 31 C 8.939921 10.082331 10.183444 9.165285 7.896539 32 H 7.977341 8.427453 8.140861 7.360505 6.849515 33 H 9.077019 10.046709 10.108169 9.211395 8.149072 34 H 5.175492 6.058434 5.889988 4.774819 3.598522 35 H 6.796190 8.068384 8.396184 7.547221 6.170880 36 H 2.926057 4.245387 5.259625 5.274992 4.279019 37 H 1.084881 2.136479 3.387538 3.874041 3.402142 38 H 2.150392 1.084084 2.154745 3.406645 3.874768 39 H 3.873528 3.406839 2.153875 1.084153 2.150989 40 H 3.395726 3.874527 3.393475 2.146624 1.083824 41 H 8.344015 9.150894 8.790034 7.531582 6.537539 42 H 11.939718 12.955287 12.815463 11.634116 10.498760 43 H 11.007182 12.180944 12.313825 11.297227 10.025335 44 H 7.008920 8.169848 8.492979 7.737034 6.502755 45 H 5.355603 6.449366 6.740566 6.029485 4.845790 46 H 6.432122 7.417485 7.287088 6.130064 4.898527 47 H 6.784339 7.936804 8.077363 7.109269 5.797333 48 H 7.829507 8.930524 8.921464 7.809939 6.527704 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403888 1.386653 0.000000 29 C 2.823239 2.431860 1.385754 0.000000 30 C 2.443801 2.791849 2.383366 1.391251 0.000000 31 C 1.394735 2.381815 2.720079 2.392787 1.384551 32 H 5.555749 5.486405 6.282345 7.062374 7.116558 33 H 3.026028 3.484160 3.852098 3.854848 3.435907 34 H 3.200845 3.615027 5.001346 5.883096 5.640078 35 H 2.739861 4.020291 4.968300 5.018286 4.062166 36 H 7.288113 8.332777 9.610361 10.006600 9.160156 37 H 8.325697 9.172525 10.535557 11.145378 10.466057 38 H 10.066712 10.690396 12.076594 12.870375 12.364815 39 H 8.213299 8.302471 9.607629 10.716249 10.653862 40 H 5.948237 6.225165 7.577989 8.564207 8.370355 41 H 2.149765 1.082328 2.147898 3.406161 3.874021 42 H 3.906177 3.404510 2.143798 1.083278 2.166723 43 H 3.409382 3.874858 3.382247 2.167263 1.083661 44 H 2.734900 3.973928 4.898693 4.949054 4.018696 45 H 3.456505 4.470862 5.687004 6.109066 5.412063 46 H 3.350376 3.701896 4.812297 5.528489 5.299682 47 H 4.010672 4.736858 5.666156 6.000063 5.444458 48 H 2.669744 3.181412 3.947208 4.292499 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411512 0.000000 33 H 2.987859 4.162498 0.000000 34 H 4.436404 4.881051 4.865435 0.000000 35 H 2.792146 7.124600 4.746457 3.537594 0.000000 36 H 7.798894 8.815394 8.533823 5.318122 5.198812 37 H 9.084051 8.440450 9.244475 5.702659 6.800878 38 H 11.008038 9.191889 10.887762 7.081051 8.937807 39 H 9.484302 7.400068 9.494066 5.053184 8.091924 40 H 7.156033 6.464351 7.559794 2.810625 5.629113 41 H 3.371464 5.128735 4.055819 3.180202 4.515085 42 H 3.388367 7.825311 4.616179 6.935453 6.025880 43 H 2.133798 7.914506 3.969299 6.558042 4.529356 44 H 2.787709 5.163014 2.714184 3.617903 2.592920 45 H 4.094702 4.590183 3.807011 2.510086 3.091214 46 H 4.293662 7.291111 6.156102 2.657877 3.062329 47 H 4.447400 8.528198 6.766040 3.933959 2.517901 48 H 3.119816 7.773036 5.643922 3.751421 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309970 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289122 4.958115 4.298249 0.000000 40 H 4.746976 4.295629 4.958571 2.481847 0.000000 41 H 8.267797 8.877807 10.191168 7.486507 5.567709 42 H 11.068922 12.228513 13.944782 11.703273 9.590518 43 H 9.643818 11.082720 13.086150 11.599331 9.274029 44 H 5.965981 7.004325 8.971562 8.267301 6.075448 45 H 4.824982 5.459915 7.269941 6.604444 4.538269 46 H 5.807208 6.867846 8.445860 6.358087 4.011304 47 H 5.388587 6.974363 8.872124 7.525400 5.128629 48 H 6.710526 8.108400 9.923082 8.076534 5.683590 41 42 43 44 45 41 H 0.000000 42 H 4.286382 0.000000 43 H 4.957130 2.531501 0.000000 44 H 4.466643 5.945777 4.491581 0.000000 45 H 4.550931 7.164028 6.059304 1.779292 0.000000 46 H 3.530775 6.493075 6.136191 4.755719 4.369442 47 H 4.902370 6.922413 6.029092 4.927138 4.844573 48 H 3.520067 5.196629 4.635341 4.446882 4.747888 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775187 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722972 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1201912280 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000050 -0.000015 0.000021 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3121. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3121. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001289 -0.000004002 -0.000002094 2 9 -0.000001029 -0.000002038 -0.000000658 3 9 0.000001850 0.000004265 0.000001706 4 8 0.000000557 0.000002022 0.000000390 5 7 -0.000000087 -0.000000829 0.000000968 6 7 -0.000005246 0.000003658 0.000003893 7 7 -0.000005157 0.000006241 0.000003194 8 7 0.000001257 -0.000001310 -0.000000875 9 7 0.000001795 0.000001156 0.000000903 10 6 -0.000004285 -0.000000133 0.000000568 11 6 -0.000001022 0.000003075 0.000001456 12 6 -0.000003291 0.000000246 0.000000974 13 6 0.000001780 -0.000000288 -0.000000778 14 6 -0.000002013 -0.000002579 -0.000001517 15 6 0.000003860 -0.000001349 -0.000001886 16 6 0.000001742 -0.000001472 -0.000001437 17 6 0.000000387 -0.000003648 -0.000002866 18 6 0.000000521 -0.000002301 -0.000001035 19 6 0.000000342 0.000001520 -0.000000412 20 6 0.000000689 -0.000001555 -0.000001192 21 6 -0.000000338 -0.000002006 -0.000000746 22 6 -0.000000002 -0.000001597 0.000000026 23 6 0.000000802 0.000000142 -0.000000771 24 6 0.000002647 0.000000384 0.000000163 25 6 0.000001150 0.000000339 -0.000000405 26 6 -0.000000311 0.000000736 0.000001336 27 6 0.000000468 0.000002903 0.000000595 28 6 0.000002394 0.000002571 0.000000983 29 6 -0.000000514 0.000001797 0.000001504 30 6 -0.000000392 0.000000606 -0.000000586 31 6 -0.000000050 -0.000000495 0.000000746 32 1 -0.000004304 0.000004239 0.000003183 33 1 -0.000003769 0.000000730 0.000002003 34 1 0.000001221 0.000000517 0.000000683 35 1 0.000000160 -0.000002947 -0.000000981 36 1 -0.000000263 -0.000004871 -0.000002426 37 1 -0.000000785 -0.000003623 -0.000001468 38 1 -0.000000630 -0.000002056 -0.000000971 39 1 0.000002175 0.000002226 0.000000267 40 1 0.000002025 0.000000731 -0.000000131 41 1 0.000001767 0.000002676 0.000001051 42 1 0.000000768 0.000002413 0.000000744 43 1 -0.000000480 -0.000000541 -0.000000146 44 1 -0.000002327 -0.000001387 0.000000508 45 1 -0.000002147 -0.000001156 -0.000000153 46 1 0.000003057 -0.000000396 -0.000001143 47 1 0.000003399 -0.000002129 -0.000002177 48 1 0.000002916 -0.000000486 -0.000000991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000002022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002040 RMS 0.000000440 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= -1.61D-10 DEPred=-3.22D-10 R= 5.00D-01 Trust test= 5.00D-01 RLast= 2.66D-04 DXMaxT set to 3.64D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00154 0.00255 0.00306 0.00433 0.00702 Eigenvalues --- 0.00984 0.01108 0.01244 0.01432 0.01608 Eigenvalues --- 0.01671 0.01795 0.01868 0.02098 0.02101 Eigenvalues --- 0.02151 0.02157 0.02185 0.02187 0.02202 Eigenvalues --- 0.02203 0.02209 0.02216 0.02225 0.02233 Eigenvalues --- 0.02245 0.02263 0.02267 0.02293 0.02361 Eigenvalues --- 0.02444 0.02487 0.02735 0.03176 0.04180 Eigenvalues --- 0.04581 0.04766 0.05068 0.05511 0.05588 Eigenvalues --- 0.05668 0.05816 0.06193 0.06521 0.06911 Eigenvalues --- 0.07254 0.08246 0.08448 0.09438 0.12689 Eigenvalues --- 0.15441 0.15743 0.15944 0.15980 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.16006 Eigenvalues --- 0.16021 0.16043 0.16222 0.16695 0.17021 Eigenvalues --- 0.19049 0.19240 0.20691 0.22023 0.22191 Eigenvalues --- 0.22817 0.22984 0.23213 0.23551 0.24005 Eigenvalues --- 0.24532 0.24660 0.24777 0.24920 0.24969 Eigenvalues --- 0.25007 0.25162 0.25405 0.25991 0.26335 Eigenvalues --- 0.28421 0.28978 0.29408 0.30658 0.30951 Eigenvalues --- 0.32680 0.33234 0.34480 0.34602 0.34624 Eigenvalues --- 0.34703 0.34868 0.34929 0.35204 0.35368 Eigenvalues --- 0.35465 0.35493 0.35543 0.35562 0.35591 Eigenvalues --- 0.35671 0.35795 0.35895 0.36150 0.36665 Eigenvalues --- 0.38138 0.39854 0.40328 0.42009 0.42521 Eigenvalues --- 0.42936 0.43547 0.45756 0.45807 0.46654 Eigenvalues --- 0.46782 0.46939 0.47288 0.47462 0.47735 Eigenvalues --- 0.48049 0.48603 0.49476 0.50424 0.52771 Eigenvalues --- 0.53396 0.53835 0.54141 0.56179 0.60279 Eigenvalues --- 0.64914 0.70398 1.29774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.77608896D-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= 1.53653530D-03 Quartic linear search produced a step of -0.34494. Iteration 1 RMS(Cart)= 0.00002582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 -0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56011 -0.00000 -0.00000 0.00000 -0.00000 2.56011 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 -0.00000 0.00000 0.00000 1.83869 R7 2.54710 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 -0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56919 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60996 -0.00000 -0.00000 0.00000 0.00000 2.60996 R15 2.18739 0.00000 -0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 -0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94850 0.00000 0.00000 0.00000 0.00001 2.94851 R22 2.88001 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 -0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 -0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 -0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 0.00000 -0.00000 2.62039 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04530 R47 2.61870 0.00000 -0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 -0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 -0.00000 0.00000 0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78655 -0.00000 -0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 -0.00000 -0.00000 -0.00000 1.95549 A9 2.00828 0.00000 -0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14271 -0.00000 -0.00000 -0.00000 -0.00001 2.14271 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 -0.00000 0.00000 0.00000 1.90657 A17 1.85650 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93006 0.00000 -0.00000 0.00000 0.00000 1.93006 A19 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A20 1.90534 -0.00000 0.00000 -0.00000 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0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D83 0.00927 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D84 -3.13924 -0.00000 0.00000 -0.00000 -0.00000 -3.13924 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13873 -0.00000 -0.00000 0.00000 0.00000 3.13873 D87 -3.11451 -0.00000 0.00000 -0.00000 -0.00000 -3.11451 D88 0.01723 -0.00000 0.00000 -0.00000 -0.00000 0.01723 D89 3.14015 -0.00000 -0.00000 -0.00000 -0.00000 3.14015 D90 0.00214 -0.00000 -0.00000 -0.00000 -0.00000 0.00214 D91 0.00833 -0.00000 0.00000 -0.00000 -0.00000 0.00833 D92 -3.12968 -0.00000 0.00000 -0.00000 -0.00000 -3.12969 D93 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D94 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D95 -0.00546 0.00000 0.00000 0.00000 0.00000 -0.00546 D96 3.13890 0.00000 -0.00000 0.00000 0.00000 3.13890 D97 -0.00031 -0.00000 -0.00000 0.00000 0.00000 -0.00031 D98 -3.13493 -0.00000 -0.00000 0.00000 -0.00000 -3.13493 D99 3.13849 0.00000 0.00000 -0.00000 0.00000 3.13849 D100 0.00387 0.00000 -0.00000 0.00000 -0.00000 0.00387 D101 -3.10764 -0.00000 0.00000 -0.00000 -0.00000 -3.10764 D102 0.02451 0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 -0.00000 0.00000 0.00000 3.13154 D105 -0.02332 -0.00000 -0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 -0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 -0.00000 -0.00001 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 -0.00000 0.00000 3.13847 D117 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.418835D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963328 7.934042 6.651652 2 9 0 -2.033485 10.791870 2.892928 3 9 0 2.330455 9.570830 -0.073266 4 8 0 1.107553 8.410845 4.416135 5 7 0 1.139960 11.152649 5.064391 6 7 0 2.168736 10.875937 5.890096 7 7 0 2.738471 12.508604 4.434605 8 7 0 -0.478877 7.355800 6.488328 9 7 0 3.706984 4.241610 12.056701 10 6 0 3.100256 11.713568 5.476445 11 6 0 1.500020 12.121444 4.200898 12 6 0 -0.086712 10.387083 5.130327 13 6 0 -0.047042 9.169788 4.171171 14 6 0 -1.327756 8.298325 4.357735 15 6 0 -1.293572 7.068899 3.440065 16 6 0 -1.457876 7.852546 5.790807 17 6 0 -2.195256 7.250180 8.027604 18 6 0 -0.874467 7.014130 7.766725 19 6 0 2.936061 4.713941 11.333909 20 6 0 0.108864 6.431822 8.698280 21 6 0 -0.140681 6.388340 10.075665 22 6 0 0.780906 5.823576 10.943001 23 6 0 1.975847 5.299519 10.436788 24 6 0 2.241244 5.346893 9.064409 25 6 0 1.310533 5.910718 8.204361 26 6 0 0.048646 9.668728 2.734308 27 6 0 1.163753 9.371501 1.952158 28 6 0 1.248252 9.869676 0.660846 29 6 0 0.260985 10.664936 0.101219 30 6 0 -0.856142 10.968299 0.872955 31 6 0 -0.940067 10.468409 2.161384 32 1 0 4.072560 11.757419 5.945525 33 1 0 0.833693 12.504695 3.439991 34 1 0 1.010907 8.011565 5.298150 35 1 0 -2.196955 8.913790 4.110602 36 1 0 -2.752074 7.042162 8.928946 37 1 0 -1.053325 6.815386 10.477757 38 1 0 0.587783 5.792884 12.009303 39 1 0 3.170442 4.940919 8.680790 40 1 0 1.505544 5.945889 7.138806 41 1 0 1.961122 8.762123 2.357492 42 1 0 0.371495 11.034060 -0.911217 43 1 0 -1.661413 11.585840 0.492819 44 1 0 -0.929939 11.037460 4.890364 45 1 0 -0.180571 10.044676 6.162648 46 1 0 -0.400321 6.477140 3.649402 47 1 0 -2.176634 6.447425 3.604254 48 1 0 -1.273939 7.375064 2.391699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812462 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668719 4.225583 4.795391 0.000000 5 N 5.451220 3.862145 5.505901 2.817583 0.000000 6 N 5.964293 5.162242 6.106647 3.061919 1.347864 7 N 7.638875 5.300519 5.396099 4.410427 2.188717 8 N 2.556078 5.210593 7.473500 2.814935 4.366267 9 N 9.345677 12.642532 13.320342 9.083932 10.160929 10 C 7.241062 5.820600 5.998600 4.000388 2.080187 11 C 6.592572 3.995524 5.046160 3.737499 1.346784 12 C 4.075138 2.993281 5.795373 2.416993 1.447468 13 C 4.023005 2.865486 4.881452 1.403242 2.477610 14 C 2.840748 2.976823 5.885197 2.438606 3.838770 15 C 3.721672 3.835015 5.633536 2.918722 5.023697 16 C 1.736110 4.167571 7.189666 2.963587 4.262290 17 C 1.717803 6.239762 9.565123 5.029751 5.927357 18 C 2.540269 6.274435 8.847242 4.135900 5.337403 19 C 8.191176 11.527695 12.412887 8.053951 9.164594 20 C 3.985438 7.569795 9.577518 4.821896 6.046033 21 C 4.698978 8.635131 10.919503 6.138313 7.032179 22 C 6.073634 9.869570 11.738873 7.028558 7.942669 23 C 6.757471 10.156302 11.350378 6.832463 7.988772 24 C 6.293036 9.274063 10.067110 5.681505 7.135809 25 C 4.977010 7.951064 9.108005 4.543401 6.112802 26 C 5.237051 2.371049 3.619214 2.352041 2.970231 27 C 6.417502 3.622820 2.345904 2.645223 3.585952 28 C 7.574552 4.074608 1.341414 4.031152 4.587914 29 C 7.795007 3.615846 2.347386 4.941266 5.063945 30 C 6.858592 2.344686 3.605919 4.790699 4.646133 31 C 5.538872 1.354749 4.061480 3.675625 3.636227 32 H 8.038691 6.894521 6.636410 4.725448 3.121264 33 H 6.754480 3.384340 4.815685 4.217518 2.135534 34 H 4.199109 4.773208 5.746706 0.972993 3.152413 35 H 2.829163 2.244245 6.199508 3.356498 4.130037 36 H 2.454821 7.142142 10.642654 6.093888 6.854109 37 H 4.420247 8.619905 11.417816 6.630093 7.275086 38 H 6.774907 10.722369 12.778820 8.048607 8.789982 39 H 7.120345 9.737239 9.938569 5.872238 7.469055 40 H 4.915372 7.350900 8.113856 3.694231 5.616689 41 H 6.586026 4.512588 2.588242 2.256101 3.703542 42 H 8.827691 4.507117 2.584710 5.983621 6.025984 43 H 7.277488 2.555260 4.507296 5.756750 5.379091 44 H 4.107067 2.295186 6.117090 3.357882 2.080394 45 H 3.526703 3.831796 6.739170 2.716427 2.043912 46 H 4.207739 4.675080 5.557546 2.569199 5.122016 47 H 3.480740 4.404620 6.602550 3.911528 5.938934 48 H 4.616675 3.535915 4.887647 3.292823 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445121 6.412526 0.000000 9 N 9.187357 11.286167 7.630622 0.000000 10 C 1.319266 1.359559 5.729244 9.974871 0.000000 11 C 2.202693 1.318435 5.644442 11.343550 2.086657 12 C 2.429666 3.600908 3.344643 10.006680 3.469312 13 C 3.282578 4.356164 2.974264 10.028022 4.252063 14 C 4.606265 5.853764 2.479592 10.053837 5.702867 15 C 5.699454 6.843747 3.168272 10.355943 6.710106 16 C 4.722613 6.413071 1.300666 8.886849 5.981880 17 C 6.062961 8.056198 2.307918 7.753809 7.380562 18 C 5.262735 7.371946 1.381134 6.861520 6.567231 19 C 8.257971 10.411350 6.490060 1.157518 9.128616 20 C 5.646161 7.875344 2.466387 5.387252 6.872081 21 C 6.556747 8.807310 3.730863 4.830889 7.746906 22 C 7.279030 9.533146 4.876359 3.507832 8.363889 23 C 7.197643 9.411626 5.083729 2.596176 8.185923 24 C 6.375880 8.542390 4.250995 3.510536 7.358392 25 C 5.544884 7.731893 2.869672 4.834193 6.657154 26 C 3.988877 4.265098 4.440786 11.390526 4.583995 27 C 4.333668 4.299267 5.228587 11.614027 4.653592 28 C 5.404157 4.840036 6.577392 12.945502 5.479037 29 C 6.098781 5.321210 7.231385 14.002414 6.168804 30 C 5.859192 5.289531 6.687667 13.825580 6.115606 31 C 4.871759 4.781377 5.350091 12.581153 5.372547 32 H 2.098720 2.151036 6.354877 9.693684 1.080432 33 H 3.230821 2.148825 6.125872 12.279335 3.148068 34 H 3.145727 4.894237 2.016433 8.195084 4.254645 35 H 5.106455 6.114417 3.321552 10.946518 6.145302 36 H 6.938791 8.956962 3.349987 7.703595 8.245700 37 H 6.922166 9.127438 4.066643 5.637192 8.139874 38 H 8.110582 10.349029 5.836235 3.483980 9.167620 39 H 6.634443 8.688299 4.894494 3.489081 7.492765 40 H 5.128789 7.204307 2.519702 5.651248 6.210691 41 H 4.121967 4.353710 4.999514 10.842405 4.442581 42 H 7.036542 6.029483 8.306984 15.014318 6.979261 43 H 6.656170 5.978975 7.432211 14.713286 6.893935 44 H 3.259961 3.978594 4.038757 10.910592 4.128328 45 H 2.506896 4.192598 2.724905 9.139394 3.744316 46 H 5.565086 6.844496 2.972829 9.620303 6.558377 47 H 6.612037 7.847651 3.467766 10.532162 7.686542 48 H 6.028839 6.828332 4.173111 11.315493 6.889982 11 12 13 14 15 11 C 0.000000 12 C 2.527759 0.000000 13 C 3.332651 1.550278 0.000000 14 C 4.757852 2.549510 1.560283 0.000000 15 C 5.823336 3.914568 2.549920 1.534528 0.000000 16 C 5.431432 2.956383 2.519682 1.506435 2.483362 17 C 7.213041 4.762387 4.813709 3.913963 4.678826 18 C 6.666181 4.352926 4.273114 3.670946 4.347257 19 C 10.383311 8.933427 8.947529 8.927203 9.260043 20 C 7.384685 5.330350 5.292965 4.938426 5.479190 21 C 8.370977 6.359970 6.527500 6.144259 6.769306 22 C 9.253984 7.440802 7.598704 7.344152 7.883422 23 C 9.254804 7.635181 7.637343 7.540658 7.923001 24 C 8.372436 6.804403 6.617745 6.603143 6.862469 25 C 7.391667 5.607122 5.360146 5.240016 5.551690 26 C 3.205182 2.505048 1.524032 2.531403 3.009777 27 C 3.568206 3.563121 2.535889 3.625759 3.681616 28 C 4.203073 4.693198 3.806575 4.771996 4.693536 29 C 4.523715 5.048764 4.346822 5.122779 5.147429 30 C 4.237506 4.365210 3.842853 4.415300 4.689000 31 C 3.584155 3.090219 2.554047 3.111836 3.649200 32 H 3.129568 4.454427 5.178348 6.606802 7.553472 33 H 1.081597 2.861584 3.525893 4.817433 5.837220 34 H 4.281858 2.622217 1.931532 2.536919 3.106723 35 H 4.895388 2.768313 2.165949 1.093334 2.160867 36 H 8.138418 5.720328 5.872002 4.950010 5.679415 37 H 8.606554 6.502797 6.806529 6.303102 7.046353 38 H 10.092276 8.299513 8.558200 8.276051 8.865639 39 H 8.626684 7.271557 6.969375 7.084827 7.205618 40 H 6.838773 5.127716 4.648753 4.614749 4.772514 41 H 3.859508 3.810871 2.736484 3.877216 3.825181 42 H 5.346933 6.093339 5.429673 6.175236 6.117892 43 H 4.902182 5.042141 4.687620 5.084944 5.405953 44 H 2.748652 1.091606 2.187452 2.818654 4.240881 45 H 3.314486 1.091668 2.179275 2.761067 4.184075 46 H 5.981105 4.192749 2.765394 2.163004 1.091741 47 H 6.787361 4.713553 3.502545 2.171211 1.092239 48 H 5.787588 4.240501 2.809418 2.172695 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431016 0.000000 18 C 2.224312 1.366844 0.000000 19 C 7.738444 6.610187 5.704015 0.000000 20 C 3.595349 2.535446 1.474387 4.229739 0.000000 21 C 4.715815 3.026317 2.502250 3.721980 1.400482 22 C 5.972769 4.403666 3.774441 2.455360 2.420821 23 C 6.316134 5.196859 4.265374 1.438658 2.791083 24 C 5.538796 4.937611 3.764481 2.456426 2.420364 25 C 4.154520 3.757121 2.486618 3.724068 1.399826 26 C 3.861387 6.237264 5.764048 10.336354 6.786027 27 C 4.890337 7.259063 6.597025 10.623144 7.434022 28 C 6.140720 8.543339 7.946924 11.972660 8.815747 29 C 6.575365 8.973364 8.566074 12.990138 9.583938 30 C 5.852800 8.173533 7.947318 12.764379 9.096515 31 C 4.503729 6.807719 6.584543 11.501021 7.754051 32 H 6.771831 7.995985 7.091448 8.940743 7.186831 33 H 5.693866 7.604647 7.196162 11.288478 8.065654 34 H 2.522477 4.278914 3.262418 7.142193 3.856184 35 H 2.120274 4.255644 4.327230 9.806260 5.702961 36 H 3.489927 1.079692 2.208382 6.599950 2.934398 37 H 4.817350 2.737937 2.724184 4.589583 2.159709 38 H 6.862698 5.071779 4.650707 2.671083 3.405947 39 H 6.184732 5.877929 4.636271 2.673105 3.405342 40 H 3.772838 4.023315 2.683258 4.600322 2.149141 41 H 4.929963 7.191080 6.352626 9.895168 7.004767 42 H 7.641057 10.040343 9.644632 14.016561 10.657955 43 H 6.484411 8.709531 8.627255 13.634111 9.850248 44 H 3.351595 5.078069 4.946080 9.821003 6.065578 45 H 2.564217 3.917426 3.498394 8.054320 4.423338 46 H 2.756044 4.794584 4.179177 8.561072 5.074691 47 H 2.696663 4.495641 4.398063 9.428264 5.583265 48 H 3.437405 5.712079 5.401922 10.235662 6.524938 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789412 2.426711 1.398609 0.000000 25 C 2.415765 2.790744 2.408306 1.387012 0.000000 26 C 8.043153 9.094176 9.062687 7.972197 6.755478 27 C 8.751695 9.673139 9.446136 8.242728 7.147630 28 C 10.133492 11.059478 10.815951 9.594867 8.519498 29 C 10.860026 11.885004 11.770830 10.608571 9.453309 30 C 10.304260 11.426020 11.472669 10.406437 9.166413 31 C 8.939900 10.082312 10.183432 9.165283 7.896538 32 H 7.977247 8.427351 8.140769 7.360435 6.849456 33 H 9.076969 10.046656 10.108128 9.211373 8.149057 34 H 5.175486 6.058427 5.889983 4.774820 3.598526 35 H 6.796185 8.068380 8.396181 7.547222 6.170881 36 H 2.926059 4.245387 5.259622 5.274989 4.279015 37 H 1.084881 2.136479 3.387538 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406647 3.874769 39 H 3.873530 3.406841 2.153876 1.084152 2.150989 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344017 9.150898 8.790044 7.531600 6.537557 42 H 11.939707 12.955278 12.815464 11.634128 10.498770 43 H 11.007160 12.180924 12.313814 11.297227 10.025336 44 H 7.008893 8.169821 8.492960 7.737028 6.502751 45 H 5.355565 6.449333 6.740543 6.029475 4.845781 46 H 6.432118 7.417481 7.287083 6.130059 4.898521 47 H 6.784375 7.936840 8.077395 7.109297 5.797359 48 H 7.829509 8.930524 8.921460 7.809932 6.527698 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720080 2.392786 1.384552 32 H 5.555757 5.486415 6.282366 7.062403 7.116586 33 H 3.026053 3.484177 3.852120 3.854881 3.435947 34 H 3.200848 3.615032 5.001351 5.883099 5.640081 35 H 2.739862 4.020292 4.968299 5.018280 4.062161 36 H 7.288101 8.332772 9.610355 10.006586 9.160137 37 H 8.325677 9.172513 10.535544 11.145357 10.466030 38 H 10.066696 10.690389 12.076586 12.870359 12.364793 39 H 8.213309 8.302491 9.607652 10.716266 10.653872 40 H 5.948251 6.225188 7.578013 8.564226 8.370368 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404510 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167262 1.083660 44 H 2.734892 3.973918 4.898680 4.949039 4.018683 45 H 3.456501 4.470862 5.687002 6.109060 5.412055 46 H 3.350404 3.701932 4.812335 5.528523 5.299712 47 H 4.010670 4.736859 5.666154 6.000054 5.444447 48 H 2.669739 3.181399 3.947200 4.292499 3.923325 31 32 33 34 35 31 C 0.000000 32 H 6.411529 0.000000 33 H 2.987896 4.162497 0.000000 34 H 4.436405 4.881008 4.865427 0.000000 35 H 2.792143 7.124605 4.746488 3.537607 0.000000 36 H 7.798874 8.815332 8.533793 5.318124 5.198806 37 H 9.084022 8.440350 9.244416 5.702650 6.800871 38 H 11.008014 9.191777 10.887699 7.081041 8.937801 39 H 9.484308 7.400011 9.494055 5.053188 8.091927 40 H 7.156042 6.464316 7.559798 2.810640 5.629117 41 H 3.371464 5.128738 4.055829 3.180208 4.515087 42 H 3.388367 7.825346 4.616211 6.935457 6.025873 43 H 2.133800 7.914537 3.969342 6.558045 4.529351 44 H 2.787697 5.163013 2.714178 3.617902 2.592939 45 H 4.094692 4.590181 3.807005 2.510084 3.091214 46 H 4.293688 7.291104 6.156141 2.657893 3.062330 47 H 4.447391 8.528189 6.766061 3.933984 2.517888 48 H 3.119823 7.773015 5.643947 3.751415 2.484807 36 37 38 39 40 36 H 0.000000 37 H 2.309976 0.000000 38 H 4.712105 2.466653 0.000000 39 H 6.289118 4.958117 4.298252 0.000000 40 H 4.746970 4.295629 4.958572 2.481847 0.000000 41 H 8.267799 8.877803 10.191168 7.486532 5.567737 42 H 11.068908 12.228493 13.944767 11.703293 9.590538 43 H 9.643796 11.082689 13.086124 11.599339 9.274040 44 H 5.965963 7.004290 8.971529 8.267301 6.075456 45 H 4.824947 5.459869 7.269902 6.604443 4.538274 46 H 5.807200 6.867842 8.445856 6.358081 4.011295 47 H 5.388616 6.974400 8.872162 7.525423 5.128648 48 H 6.710537 8.108405 9.923084 8.076525 5.683581 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531500 0.000000 44 H 4.466636 5.945762 4.491568 0.000000 45 H 4.550936 7.164023 6.059294 1.779291 0.000000 46 H 3.530807 6.493109 6.136220 4.755734 4.369441 47 H 4.902374 6.922403 6.029079 4.927144 4.844571 48 H 3.520045 5.196629 4.635355 4.446887 4.747877 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367502 0.0722974 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1213939236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000022 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2373 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2373. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2825 1733. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000231 -0.000004151 -0.000002238 2 9 -0.000001205 -0.000001875 -0.000000843 3 9 0.000002012 0.000004319 0.000001530 4 8 0.000000623 0.000001834 -0.000000238 5 7 -0.000002063 0.000000544 0.000001051 6 7 -0.000003616 0.000002113 0.000002047 7 7 -0.000003855 0.000002859 0.000001828 8 7 0.000000445 -0.000001170 -0.000000913 9 7 0.000001310 0.000001491 0.000000445 10 6 -0.000004364 0.000003362 0.000003185 11 6 -0.000003047 0.000002664 0.000002547 12 6 -0.000002600 -0.000000259 0.000000728 13 6 0.000000578 0.000000232 -0.000000425 14 6 -0.000000061 -0.000002040 -0.000001064 15 6 0.000003281 -0.000001137 -0.000001496 16 6 0.000000974 -0.000002123 -0.000001565 17 6 0.000000087 -0.000003933 -0.000002300 18 6 0.000000577 -0.000002413 -0.000000793 19 6 0.000000844 0.000001068 0.000000016 20 6 0.000000803 -0.000001534 -0.000001025 21 6 -0.000000167 -0.000002295 -0.000001064 22 6 0.000000380 -0.000001735 -0.000000644 23 6 0.000000794 0.000000187 -0.000000482 24 6 0.000001979 0.000000716 0.000000551 25 6 0.000001138 0.000000424 -0.000000304 26 6 0.000000320 0.000000488 0.000000772 27 6 0.000000781 0.000002449 0.000000790 28 6 0.000001379 0.000002740 0.000001190 29 6 0.000000370 0.000001750 0.000000878 30 6 -0.000000330 0.000000340 0.000000094 31 6 -0.000000267 -0.000000161 0.000000380 32 1 -0.000004122 0.000004232 0.000003233 33 1 -0.000003599 0.000001035 0.000001782 34 1 0.000000763 0.000000657 0.000000451 35 1 0.000000354 -0.000002570 -0.000001212 36 1 -0.000000270 -0.000004888 -0.000002369 37 1 -0.000000920 -0.000003525 -0.000001464 38 1 -0.000000574 -0.000002137 -0.000000962 39 1 0.000002227 0.000002267 0.000000360 40 1 0.000002049 0.000000818 -0.000000262 41 1 0.000001645 0.000002912 0.000001060 42 1 0.000000724 0.000002367 0.000000893 43 1 -0.000000622 -0.000000539 -0.000000109 44 1 -0.000002366 -0.000001236 0.000000375 45 1 -0.000001927 -0.000000890 0.000000160 46 1 0.000003317 -0.000000259 -0.000001228 47 1 0.000003427 -0.000002310 -0.000002167 48 1 0.000003025 -0.000000693 -0.000001178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004888 RMS 0.000001873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001052 RMS 0.000000223 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.71D-10 DEPred=-1.42D-10 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.21D-04 DXMaxT set to 3.64D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00137 0.00247 0.00290 0.00393 0.00704 Eigenvalues --- 0.00973 0.01112 0.01226 0.01388 0.01606 Eigenvalues --- 0.01659 0.01795 0.01870 0.02097 0.02100 Eigenvalues --- 0.02151 0.02155 0.02178 0.02186 0.02199 Eigenvalues --- 0.02207 0.02209 0.02217 0.02225 0.02233 Eigenvalues --- 0.02245 0.02265 0.02268 0.02292 0.02368 Eigenvalues --- 0.02445 0.02494 0.02742 0.03426 0.04409 Eigenvalues --- 0.04628 0.04936 0.05418 0.05572 0.05645 Eigenvalues --- 0.05754 0.05834 0.06534 0.06713 0.07164 Eigenvalues --- 0.07712 0.08249 0.08358 0.09623 0.12754 Eigenvalues --- 0.14676 0.15639 0.15843 0.15977 0.15998 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16021 0.16050 0.16218 0.16486 0.17089 Eigenvalues --- 0.18932 0.19734 0.21183 0.21657 0.22044 Eigenvalues --- 0.22570 0.22910 0.23409 0.23560 0.23906 Eigenvalues --- 0.24509 0.24702 0.24965 0.24971 0.25003 Eigenvalues --- 0.25080 0.25385 0.25570 0.25977 0.26025 Eigenvalues --- 0.28910 0.28998 0.29533 0.30557 0.31966 Eigenvalues --- 0.33220 0.33722 0.34402 0.34531 0.34624 Eigenvalues --- 0.34703 0.34821 0.34968 0.35389 0.35445 Eigenvalues --- 0.35494 0.35537 0.35562 0.35579 0.35587 Eigenvalues --- 0.35691 0.35809 0.36128 0.36358 0.36465 Eigenvalues --- 0.38495 0.39904 0.40648 0.42064 0.42516 Eigenvalues --- 0.43231 0.43521 0.45801 0.45940 0.46596 Eigenvalues --- 0.46857 0.46921 0.47292 0.47685 0.47738 Eigenvalues --- 0.48072 0.49392 0.50203 0.51868 0.52486 Eigenvalues --- 0.53676 0.53795 0.55331 0.56162 0.59943 Eigenvalues --- 0.64947 0.67874 1.29786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.73135339D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36902952D-03 Quartic linear search produced a step of -0.09154. Iteration 1 RMS(Cart)= 0.00014499 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 0.00001 0.00001 3.28078 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56011 -0.00000 0.00000 0.00000 0.00000 2.56011 R4 2.53491 0.00000 0.00000 -0.00001 -0.00001 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 -0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00001 -0.00001 2.54709 R8 2.54505 0.00000 -0.00000 0.00001 0.00001 2.54506 R9 2.73532 0.00000 -0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56919 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 -0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 -0.00000 0.00001 0.00001 2.92961 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 -0.00000 0.00001 0.00001 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00001 -0.00001 2.71866 R33 2.64653 0.00000 -0.00000 0.00001 0.00001 2.64653 R34 2.64529 -0.00000 -0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 0.00001 0.00001 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63566 R45 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62040 R46 2.04530 0.00000 -0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 -0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 -0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 -0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 -0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00001 -0.00001 2.10638 A5 2.26040 -0.00000 -0.00000 0.00001 0.00001 2.26041 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95549 0.00000 0.00000 -0.00000 -0.00000 1.95549 A9 2.00828 0.00000 -0.00000 0.00001 0.00000 2.00829 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12358 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 -0.00000 0.00000 0.00000 1.92699 A13 2.14271 -0.00000 0.00000 -0.00001 -0.00001 2.14270 A14 2.21347 0.00000 -0.00000 0.00001 0.00001 2.21348 A15 1.94489 -0.00000 0.00000 -0.00001 -0.00001 1.94488 A16 1.90657 0.00000 -0.00000 0.00002 0.00002 1.90659 A17 1.85650 0.00000 -0.00000 -0.00000 -0.00000 1.85650 A18 1.93006 0.00000 -0.00000 0.00001 0.00001 1.93007 A19 1.91876 0.00000 0.00000 -0.00001 -0.00001 1.91874 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90533 A21 1.91530 -0.00000 0.00000 -0.00001 -0.00001 1.91529 A22 1.93096 -0.00000 -0.00000 0.00001 0.00001 1.93097 A23 1.86501 -0.00000 -0.00000 0.00001 0.00001 1.86502 A24 1.92152 0.00000 -0.00000 0.00000 0.00000 1.92152 A25 1.90483 -0.00000 0.00000 -0.00001 -0.00001 1.90482 A26 1.92529 -0.00000 0.00000 -0.00001 -0.00001 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92828 A29 1.88716 0.00000 -0.00000 0.00001 0.00001 1.88717 A30 1.91106 -0.00000 -0.00000 0.00000 0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 0.00000 -0.00000 0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92618 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92813 A36 1.90103 -0.00000 -0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 -0.00000 0.00001 0.00001 1.89785 A38 1.89472 0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 -0.00000 0.00000 0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00001 -0.00001 2.13258 A41 2.16297 0.00000 -0.00000 0.00001 0.00001 2.16298 A42 1.92616 0.00000 -0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 -0.00000 -0.00001 -0.00001 2.11156 A44 2.24517 -0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99404 -0.00000 -0.00000 -0.00000 -0.00000 1.99404 A46 2.08461 0.00000 -0.00000 0.00000 0.00000 2.08461 A47 2.20444 0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 0.00000 -0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 -0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 0.00000 0.00000 0.00000 0.00000 2.10562 A52 2.09693 -0.00000 -0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 -0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10442 A56 2.09123 -0.00000 -0.00000 0.00000 0.00000 2.09124 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A60 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 0.00000 -0.00000 0.00000 0.00000 2.09112 A62 2.10357 -0.00000 -0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 0.00000 -0.00000 0.00000 0.00000 2.10432 A64 2.08205 -0.00000 0.00000 0.00000 0.00000 2.08206 A65 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 -0.00000 -0.00000 0.00000 0.00000 2.10525 A67 2.12996 0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 0.00000 -0.00000 0.00000 0.00000 2.08818 A70 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 0.00000 -0.00000 0.00000 0.00000 2.07004 A73 2.07329 0.00000 -0.00000 0.00001 0.00001 2.07330 A74 2.13985 -0.00000 0.00000 -0.00001 -0.00001 2.13985 A75 2.06370 0.00000 -0.00000 0.00001 0.00001 2.06371 A76 2.09474 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0.00000 0.00000 0.00000 0.00388 D101 -3.10764 -0.00000 0.00000 -0.00001 -0.00001 -3.10765 D102 0.02451 -0.00000 -0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00060 D104 3.13154 0.00000 -0.00000 0.00001 0.00001 3.13155 D105 -0.02332 -0.00000 -0.00000 0.00000 0.00000 -0.02331 D106 3.10530 0.00000 -0.00000 0.00001 0.00001 3.10530 D107 -3.12983 -0.00000 -0.00000 -0.00001 -0.00001 -3.12983 D108 -0.00121 0.00000 -0.00000 -0.00001 -0.00001 -0.00122 D109 3.14148 0.00000 -0.00000 0.00001 0.00000 3.14149 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00001 -0.00001 -3.13006 D113 -3.14106 0.00000 0.00000 -0.00001 -0.00001 -3.14107 D114 -0.00095 -0.00000 0.00000 -0.00001 -0.00001 -0.00096 D115 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D116 3.13847 0.00000 -0.00000 0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 -0.00000 0.00001 0.00001 3.13042 D122 0.00162 -0.00000 0.00000 0.00001 0.00001 0.00163 D123 -0.01025 0.00000 -0.00000 0.00001 0.00001 -0.01024 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13903 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000822 0.000006 NO RMS Displacement 0.000145 0.000004 NO Predicted change in Energy=-2.381324D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963386 7.933896 6.651599 2 9 0 -2.033480 10.791921 2.892972 3 9 0 2.330355 9.570768 -0.073329 4 8 0 1.107531 8.410838 4.416120 5 7 0 1.140030 11.152584 5.064417 6 7 0 2.168722 10.875862 5.890220 7 7 0 2.738678 12.508391 4.434654 8 7 0 -0.478876 7.355869 6.488333 9 7 0 3.707048 4.241800 12.056726 10 6 0 3.100333 11.713390 5.476568 11 6 0 1.500222 12.121297 4.200881 12 6 0 -0.086692 10.387095 5.130322 13 6 0 -0.047055 9.169793 4.171165 14 6 0 -1.327792 8.298358 4.357734 15 6 0 -1.293656 7.068950 3.440035 16 6 0 -1.457896 7.852556 5.790799 17 6 0 -2.195299 7.250046 8.027548 18 6 0 -0.874481 7.014118 7.766706 19 6 0 2.936113 4.714103 11.333926 20 6 0 0.108867 6.431854 8.698272 21 6 0 -0.140764 6.388213 10.075638 22 6 0 0.780837 5.823488 10.942982 23 6 0 1.975883 5.299636 10.436797 24 6 0 2.241368 5.347170 9.064439 25 6 0 1.310637 5.910951 8.204383 26 6 0 0.048620 9.668737 2.734303 27 6 0 1.163699 9.371479 1.952124 28 6 0 1.248183 9.869649 0.660808 29 6 0 0.260919 10.664936 0.101210 30 6 0 -0.856181 10.968331 0.872970 31 6 0 -0.940086 10.468441 2.161401 32 1 0 4.072605 11.757203 5.945717 33 1 0 0.833968 12.504538 3.439906 34 1 0 1.010904 8.011582 5.298149 35 1 0 -2.196983 8.913846 4.110633 36 1 0 -2.752132 7.041949 8.928863 37 1 0 -1.053493 6.815094 10.477711 38 1 0 0.587644 5.792667 12.009267 39 1 0 3.170643 4.941355 8.680842 40 1 0 1.505715 5.946240 7.138845 41 1 0 1.961057 8.762071 2.357439 42 1 0 0.371415 11.034056 -0.911230 43 1 0 -1.661442 11.585894 0.492853 44 1 0 -0.929884 11.037512 4.890355 45 1 0 -0.180588 10.044679 6.162636 46 1 0 -0.400423 6.477157 3.649352 47 1 0 -2.176736 6.447503 3.604219 48 1 0 -1.274027 7.375144 2.391678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812516 0.000000 3 F 8.713650 5.416014 0.000000 4 O 4.668748 4.225575 4.795403 0.000000 5 N 5.451342 3.862178 5.505946 2.817537 0.000000 6 N 5.964343 5.162271 6.106824 3.061934 1.347861 7 N 7.639004 5.300617 5.396134 4.410320 2.188718 8 N 2.556084 5.210554 7.473484 2.814909 4.366170 9 N 9.345676 12.642473 13.320338 9.083899 10.160752 10 C 7.241130 5.820662 5.998754 4.000333 2.080182 11 C 6.592734 3.995612 5.046106 3.737384 1.346788 12 C 4.075271 2.993260 5.795385 2.416991 1.447469 13 C 4.023056 2.865478 4.881453 1.403240 2.477606 14 C 2.840743 2.976807 5.885183 2.438618 3.838770 15 C 3.721596 3.834987 5.633495 2.918750 5.023695 16 C 1.736114 4.167561 7.189652 2.963585 4.262281 17 C 1.717802 6.239787 9.565119 5.029765 5.927426 18 C 2.540272 6.274421 8.847235 4.135894 5.337370 19 C 8.191174 11.527638 12.412880 8.053918 9.164425 20 C 3.985441 7.569765 9.577513 4.821880 6.045948 21 C 4.698976 8.635144 10.919552 6.138355 7.032212 22 C 6.073632 9.869568 11.738919 7.028587 7.942658 23 C 6.757472 10.156254 11.350373 6.832435 7.988624 24 C 6.293044 9.273976 10.067050 5.681418 7.135541 25 C 4.977020 7.950980 9.107941 4.543305 6.112545 26 C 5.237086 2.371046 3.619213 2.352044 2.970254 27 C 6.417518 3.622817 2.345904 2.645234 3.585981 28 C 7.574565 4.074611 1.341411 4.031164 4.587961 29 C 7.795019 3.615844 2.347389 4.941271 5.063997 30 C 6.858620 2.344688 3.605922 4.790704 4.646185 31 C 5.538912 1.354749 4.061480 3.675625 3.636267 32 H 8.038726 6.894584 6.636629 4.725409 3.121257 33 H 6.754676 3.384443 4.815496 4.217370 2.135531 34 H 4.199148 4.773200 5.746719 0.972994 3.152332 35 H 2.829167 2.244236 6.199506 3.356509 4.130049 36 H 2.454817 7.142180 10.642653 6.093907 6.854210 37 H 4.420242 8.619965 11.417907 6.630182 7.275240 38 H 6.774901 10.722391 12.778897 8.048664 8.790039 39 H 7.120355 9.737118 9.938463 5.872104 7.468687 40 H 4.915389 7.350780 8.113734 3.694052 5.616314 41 H 6.586033 4.512584 2.588243 2.256112 3.703561 42 H 8.827700 4.507117 2.584711 5.983627 6.026041 43 H 7.277521 2.555264 4.507299 5.756754 5.379145 44 H 4.107255 2.295164 6.117078 3.357882 2.080405 45 H 3.526819 3.831746 6.739190 2.716432 2.043911 46 H 4.207655 4.675059 5.557511 2.569237 5.122014 47 H 3.480619 4.404584 6.602500 3.911557 5.938931 48 H 4.616608 3.535878 4.887595 3.292848 5.219221 6 7 8 9 10 6 N 0.000000 7 N 2.260237 0.000000 8 N 4.444982 6.412389 0.000000 9 N 9.187112 11.285843 7.630621 0.000000 10 C 1.319265 1.359561 5.729083 9.974529 0.000000 11 C 2.202695 1.318433 5.644339 11.343317 2.086653 12 C 2.429656 3.600912 3.344597 10.006607 3.469305 13 C 3.282603 4.356142 2.974232 10.027984 4.252060 14 C 4.606262 5.853757 2.479596 10.053843 5.702852 15 C 5.699477 6.843719 3.168330 10.356022 6.710099 16 C 4.722565 6.413046 1.300666 8.886847 5.981825 17 C 6.062953 8.056253 2.307919 7.753807 7.380560 18 C 5.262637 7.371874 1.381135 6.861518 6.567118 19 C 8.257730 10.411045 6.490057 1.157519 9.128287 20 C 5.646004 7.875192 2.466389 5.387250 6.871890 21 C 6.556710 8.807296 3.730876 4.830885 7.746849 22 C 7.278950 9.533069 4.876368 3.507830 8.363772 23 C 7.197420 9.411362 5.083729 2.596173 8.185628 24 C 6.375529 8.541973 4.250990 3.510533 7.357948 25 C 5.544547 7.731518 2.869665 4.834190 6.656748 26 C 3.988959 4.265119 4.440761 11.390492 4.584057 27 C 4.333801 4.299271 5.228568 11.614009 4.653687 28 C 5.404313 4.840087 6.577375 12.945487 5.479177 29 C 6.098921 5.321311 7.231360 14.002387 6.168955 30 C 5.859298 5.289649 6.687641 13.825544 6.115736 31 C 4.871834 4.781462 5.350062 12.581111 5.372636 32 H 2.098717 2.151037 6.354695 9.693262 1.080432 33 H 3.230819 2.148827 6.125787 12.279129 3.148066 34 H 3.145662 4.894090 2.016418 8.195048 4.254519 35 H 5.106448 6.114449 3.321542 10.946505 6.145305 36 H 6.938807 8.957058 3.349989 7.703595 8.245729 37 H 6.922253 9.127581 4.066665 5.637187 8.139964 38 H 8.110575 10.349042 5.836247 3.483981 9.167591 39 H 6.633988 8.687736 4.894483 3.489082 7.492181 40 H 5.128334 7.203795 2.519686 5.651242 6.210152 41 H 4.122108 4.353668 4.999497 10.842394 4.442657 42 H 7.036693 6.029599 8.306960 15.014295 6.979431 43 H 6.656265 5.979117 7.432184 14.713244 6.894068 44 H 3.259941 3.978629 4.038742 10.910532 4.128329 45 H 2.506857 4.192602 2.724840 9.139333 3.744293 46 H 5.565123 6.844446 2.972894 9.620398 6.558365 47 H 6.612046 7.847628 3.467848 10.532279 7.686528 48 H 6.028876 6.828307 4.173155 11.315569 6.889990 11 12 13 14 15 11 C 0.000000 12 C 2.527768 0.000000 13 C 3.332615 1.550283 0.000000 14 C 4.757849 2.549518 1.560287 0.000000 15 C 5.823302 3.914577 2.549923 1.534530 0.000000 16 C 5.431431 2.956403 2.519683 1.506434 2.483366 17 C 7.213137 4.762481 4.813738 3.913958 4.678786 18 C 6.666153 4.352942 4.273111 3.670948 4.347275 19 C 10.383094 8.933358 8.947491 8.927207 9.260117 20 C 7.384589 5.330332 5.292949 4.938431 5.479235 21 C 8.371013 6.360042 6.527539 6.144276 6.769328 22 C 9.253963 7.440842 7.598728 7.344168 7.883459 23 C 9.254618 7.635125 7.637312 7.540664 7.923071 24 C 8.372113 6.804262 6.617662 6.603142 6.862568 25 C 7.391371 5.606982 5.360059 5.240013 5.551786 26 C 3.205160 2.505046 1.524032 2.531398 3.009759 27 C 3.568144 3.563130 2.535891 3.625751 3.681590 28 C 4.203041 4.693207 3.806579 4.771987 4.693501 29 C 4.523733 5.048762 4.346819 5.122762 5.147384 30 C 4.237564 4.365203 3.842852 4.415286 4.688963 31 C 3.584203 3.090209 2.554044 3.111824 3.649171 32 H 3.129564 4.454415 5.178351 6.606783 7.553470 33 H 1.081597 2.861589 3.525829 4.817423 5.837157 34 H 4.281727 2.622202 1.931533 2.536951 3.106789 35 H 4.895427 2.768312 2.165956 1.093333 2.160866 36 H 8.138556 5.720444 5.872040 4.950003 5.679359 37 H 8.606733 6.502958 6.806618 6.303129 7.046348 38 H 10.092336 8.299601 8.558251 8.276071 8.865661 39 H 8.626235 7.271349 6.969251 7.084819 7.205741 40 H 6.838346 5.127486 4.648603 4.614737 4.772646 41 H 3.859410 3.810887 2.736486 3.877208 3.825157 42 H 5.346959 6.093339 5.429672 6.175219 6.117845 43 H 4.902269 5.042130 4.687619 5.084930 5.405916 44 H 2.748705 1.091604 2.187463 2.818684 4.240901 45 H 3.314506 1.091667 2.179269 2.761047 4.184069 46 H 5.981049 4.192769 2.765402 2.163006 1.091741 47 H 6.787338 4.713561 3.502546 2.171210 1.092238 48 H 5.787542 4.240494 2.809413 2.172693 1.092333 16 17 18 19 20 16 C 0.000000 17 C 2.431014 0.000000 18 C 2.224311 1.366844 0.000000 19 C 7.738440 6.610184 5.704012 0.000000 20 C 3.595349 2.535446 1.474388 4.229735 0.000000 21 C 4.715823 3.026309 2.502252 3.721976 1.400485 22 C 5.972775 4.403659 3.774442 2.455358 2.420822 23 C 6.316133 5.196859 4.265374 1.438655 2.791082 24 C 5.538793 4.937620 3.764484 2.456423 2.420367 25 C 4.154515 3.757132 2.486621 3.724064 1.399828 26 C 3.861383 6.237282 5.764044 10.336321 6.786013 27 C 4.890328 7.259072 6.597021 10.623126 7.434014 28 C 6.140711 8.543345 7.946920 11.972644 8.815741 29 C 6.575350 8.973368 8.566063 12.990111 9.583923 30 C 5.852790 8.173547 7.947309 12.764343 9.096498 31 C 4.503722 6.807739 6.584534 11.500980 7.754032 32 H 6.771758 7.995943 7.091298 8.940339 7.186593 33 H 5.693881 7.604776 7.196159 11.288288 8.065586 34 H 2.522492 4.278937 3.262420 7.142157 3.856170 35 H 2.120270 4.255639 4.327222 9.806247 5.702951 36 H 3.489925 1.079692 2.208383 6.599949 2.934400 37 H 4.817366 2.737919 2.724189 4.589577 2.159712 38 H 6.862705 5.071766 4.650707 2.671084 3.405948 39 H 6.184725 5.877941 4.636273 2.673107 3.405344 40 H 3.772832 4.023333 2.683264 4.600316 2.149144 41 H 4.929952 7.191082 6.352621 9.895156 7.004762 42 H 7.641042 10.040344 9.644622 14.016537 10.657941 43 H 6.484403 8.709548 8.627246 13.634071 9.850229 44 H 3.351647 5.078205 4.946126 9.820949 6.065585 45 H 2.564211 3.917516 3.498403 8.054260 4.423317 46 H 2.756042 4.794532 4.179194 8.561162 5.074743 47 H 2.696671 4.495582 4.398092 9.428375 5.583332 48 H 3.437406 5.712043 5.401936 10.235732 6.524977 21 22 23 24 25 21 C 0.000000 22 C 1.385839 0.000000 23 C 2.407412 1.399564 0.000000 24 C 2.789416 2.426716 1.398609 0.000000 25 C 2.415769 2.790746 2.408304 1.387012 0.000000 26 C 8.043190 9.094202 9.062660 7.972121 6.755400 27 C 8.751741 9.673177 9.446122 8.242660 7.147558 28 C 10.133538 11.059518 10.815939 9.594803 8.519432 29 C 10.860061 11.885031 11.770808 10.608501 9.453238 30 C 10.304290 11.426039 11.472640 10.406364 9.166341 31 C 8.939929 10.082328 10.183398 9.165206 7.896462 32 H 7.977141 8.427180 8.140406 7.359916 6.848992 33 H 9.077030 10.046662 10.107971 9.211084 8.148795 34 H 5.175526 6.058451 5.889953 4.774733 3.598429 35 H 6.796186 8.068378 8.396170 7.547206 6.170865 36 H 2.926040 4.245374 5.259625 5.275007 4.279033 37 H 1.084880 2.136475 3.387537 3.874048 3.402148 38 H 2.150389 1.084084 2.154751 3.406653 3.874771 39 H 3.873535 3.406848 2.153879 1.084153 2.150989 40 H 3.395731 3.874529 3.393471 2.146621 1.083823 41 H 8.344067 9.150943 8.790035 7.531532 6.537484 42 H 11.939743 12.955307 12.815444 11.634060 10.498702 43 H 11.007185 12.180938 12.313781 11.297154 10.025265 44 H 7.008984 8.169878 8.492922 7.736912 6.502642 45 H 5.355643 6.449380 6.740494 6.029338 4.845637 46 H 6.432145 7.417526 7.287166 6.130179 4.898635 47 H 6.784391 7.936881 8.077498 7.109457 5.797514 48 H 7.829532 8.930561 8.921524 7.810020 6.527779 26 27 28 29 30 26 C 0.000000 27 C 1.394118 0.000000 28 C 2.403892 1.386654 0.000000 29 C 2.823236 2.431857 1.385757 0.000000 30 C 2.443802 2.791850 2.383372 1.391250 0.000000 31 C 1.394734 2.381813 2.720083 2.392783 1.384552 32 H 5.555837 5.486547 6.282554 7.062596 7.116741 33 H 3.025957 3.484003 3.851960 3.854791 3.435942 34 H 3.200853 3.615044 5.001364 5.883106 5.640086 35 H 2.739868 4.020295 4.968301 5.018274 4.062157 36 H 7.288128 8.332786 9.610366 10.006596 9.160159 37 H 8.325762 9.172605 10.535635 11.145436 10.466105 38 H 10.066749 10.690456 12.076656 12.870415 12.364839 39 H 8.213191 8.302377 9.607543 10.716155 10.653761 40 H 5.948117 6.225054 7.577890 8.564106 8.370253 41 H 2.149764 1.082330 2.147900 3.406161 3.874023 42 H 3.906175 3.404508 2.143797 1.083279 2.166722 43 H 3.409384 3.874859 3.382251 2.167261 1.083660 44 H 2.734881 3.973909 4.898667 4.949013 4.018656 45 H 3.456492 4.470874 5.687014 6.109053 5.412035 46 H 3.350394 3.701913 4.812307 5.528488 5.299685 47 H 4.010650 4.736830 5.666111 5.999998 5.444398 48 H 2.669711 3.181362 3.947152 4.292439 3.923272 31 32 33 34 35 31 C 0.000000 32 H 6.411632 0.000000 33 H 2.987898 4.162495 0.000000 34 H 4.436407 4.880884 4.865288 0.000000 35 H 2.792143 7.124601 4.746536 3.537628 0.000000 36 H 7.798904 8.815317 8.533970 5.318149 5.198801 37 H 9.084097 8.440396 9.244620 5.702735 6.800883 38 H 11.008056 9.191696 10.887784 7.081091 8.937803 39 H 9.484192 7.399340 9.493640 5.053057 8.091904 40 H 7.155920 6.463726 7.559409 2.810451 5.629096 41 H 3.371462 5.128859 4.055629 3.180220 4.515088 42 H 3.388365 7.825565 4.616130 6.935465 6.025867 43 H 2.133802 7.914693 3.969395 6.558049 4.529346 44 H 2.787675 5.163007 2.714248 3.617900 2.592964 45 H 4.094666 4.590147 3.807032 2.510074 3.091172 46 H 4.293668 7.291101 6.156047 2.657976 3.062330 47 H 4.447355 8.528176 6.766019 3.934055 2.517879 48 H 3.119781 7.773037 5.643856 3.751471 2.484807 36 37 38 39 40 36 H 0.000000 37 H 2.309929 0.000000 38 H 4.712081 2.466648 0.000000 39 H 6.289140 4.958121 4.298259 0.000000 40 H 4.747000 4.295635 4.958574 2.481842 0.000000 41 H 8.267804 8.877897 10.191242 7.486415 5.567592 42 H 11.068916 12.228572 13.944826 11.703185 9.590422 43 H 9.643822 11.082758 13.086163 11.599229 9.273930 44 H 5.966126 7.004473 8.971633 8.267119 6.075269 45 H 4.825063 5.460042 7.269999 6.604244 4.538039 46 H 5.807130 6.867837 8.445885 6.358230 4.011458 47 H 5.388532 6.974359 8.872172 7.525626 5.128868 48 H 6.710485 8.108405 9.923109 8.076634 5.683689 41 42 43 44 45 41 H 0.000000 42 H 4.286382 0.000000 43 H 4.957132 2.531499 0.000000 44 H 4.466635 5.945736 4.491539 0.000000 45 H 4.550962 7.164018 6.059266 1.779286 0.000000 46 H 3.530788 6.493071 6.136192 4.755760 4.369455 47 H 4.902348 6.922342 6.029029 4.927166 4.844561 48 H 3.520015 5.196568 4.635304 4.446882 4.747858 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775193 1.773600 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367487 0.0722987 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1234680158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000007 -0.000049 0.000057 Rot= 1.000000 0.000002 -0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2923 2749. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1630 132. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 5 cycles NFock= 5 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 0.000001726 -0.000004602 -0.000002847 2 9 -0.000001455 -0.000001416 -0.000001488 3 9 0.000003277 0.000004345 0.000000369 4 8 0.000000682 0.000000441 -0.000001564 5 7 -0.000005023 0.000002752 0.000000490 6 7 -0.000000601 0.000001318 -0.000001202 7 7 -0.000001675 -0.000000349 0.000002734 8 7 -0.000001611 -0.000001528 0.000000022 9 7 -0.000000214 0.000002696 -0.000000967 10 6 -0.000002907 0.000006443 0.000006007 11 6 -0.000007947 0.000000287 0.000004872 12 6 -0.000002093 -0.000003627 -0.000000123 13 6 -0.000002708 0.000003981 -0.000000039 14 6 0.000004360 -0.000001780 -0.000000503 15 6 0.000003156 -0.000000369 0.000000263 16 6 -0.000000504 -0.000003394 -0.000001835 17 6 -0.000000119 -0.000003986 -0.000001540 18 6 0.000000834 -0.000002875 -0.000000667 19 6 0.000003955 -0.000001359 0.000002913 20 6 0.000001659 -0.000001809 -0.000000042 21 6 0.000000162 -0.000002695 -0.000003650 22 6 0.000002170 -0.000002159 -0.000002018 23 6 -0.000000952 0.000001369 -0.000000771 24 6 0.000000673 0.000001010 0.000001490 25 6 -0.000000497 0.000001148 0.000000212 26 6 0.000000889 -0.000000458 0.000000086 27 6 0.000002471 0.000001419 0.000000226 28 6 -0.000002405 0.000003171 0.000004020 29 6 0.000002732 0.000001801 -0.000001288 30 6 0.000000140 -0.000000219 0.000001102 31 6 -0.000001278 0.000000644 0.000000648 32 1 -0.000003603 0.000004579 0.000003176 33 1 -0.000003469 0.000001714 0.000000908 34 1 -0.000000263 0.000001200 0.000000041 35 1 0.000000348 -0.000001637 -0.000001826 36 1 0.000000178 -0.000004676 -0.000002448 37 1 -0.000001053 -0.000003046 -0.000001536 38 1 -0.000000080 -0.000002189 -0.000000844 39 1 0.000002214 0.000002142 0.000000811 40 1 0.000001818 0.000000883 -0.000000473 41 1 0.000001481 0.000003455 0.000000969 42 1 0.000000465 0.000002270 0.000001436 43 1 -0.000000885 -0.000000554 -0.000000137 44 1 -0.000002539 -0.000000505 -0.000000779 45 1 -0.000001265 0.000000160 0.000001177 46 1 0.000003500 0.000000008 -0.000001699 47 1 0.000002911 -0.000002945 -0.000002128 48 1 0.000003342 -0.000001058 -0.000001557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007947 RMS 0.000002307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003014 RMS 0.000000830 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= 5.46D-10 DEPred=-2.38D-10 R=-2.29D+00 Trust test=-2.29D+00 RLast= 4.51D-04 DXMaxT set to 1.82D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00256 0.00328 0.00391 0.00710 Eigenvalues --- 0.00985 0.01135 0.01255 0.01316 0.01639 Eigenvalues --- 0.01693 0.01798 0.01889 0.02094 0.02100 Eigenvalues --- 0.02151 0.02160 0.02184 0.02190 0.02202 Eigenvalues --- 0.02208 0.02213 0.02218 0.02233 0.02237 Eigenvalues --- 0.02245 0.02264 0.02266 0.02288 0.02398 Eigenvalues --- 0.02477 0.02505 0.02812 0.03474 0.04587 Eigenvalues --- 0.04694 0.04920 0.05271 0.05515 0.05553 Eigenvalues --- 0.05668 0.05883 0.06470 0.06554 0.07065 Eigenvalues --- 0.07475 0.08255 0.08363 0.09543 0.12694 Eigenvalues --- 0.14401 0.15604 0.15793 0.15978 0.15999 Eigenvalues --- 0.15999 0.16001 0.16002 0.16006 0.16006 Eigenvalues --- 0.16024 0.16047 0.16109 0.16656 0.17037 Eigenvalues --- 0.18866 0.19335 0.20757 0.22007 0.22195 Eigenvalues --- 0.22749 0.22912 0.23253 0.23571 0.23925 Eigenvalues --- 0.24443 0.24646 0.24840 0.24934 0.25012 Eigenvalues --- 0.25054 0.25188 0.25617 0.25977 0.26175 Eigenvalues --- 0.28113 0.29006 0.29548 0.30117 0.30766 Eigenvalues --- 0.33098 0.33182 0.34372 0.34545 0.34620 Eigenvalues --- 0.34695 0.34981 0.35116 0.35391 0.35445 Eigenvalues --- 0.35495 0.35531 0.35545 0.35576 0.35598 Eigenvalues --- 0.35656 0.35840 0.36096 0.36175 0.36651 Eigenvalues --- 0.38413 0.39969 0.40943 0.42104 0.42526 Eigenvalues --- 0.43028 0.43449 0.45801 0.46064 0.46634 Eigenvalues --- 0.46754 0.46927 0.47317 0.47421 0.47662 Eigenvalues --- 0.48082 0.48797 0.49697 0.51110 0.52261 Eigenvalues --- 0.53157 0.53682 0.54166 0.55992 0.60088 Eigenvalues --- 0.64972 0.67758 1.29898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.32950557D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52217 0.47783 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 -0.00000 -0.00000 -0.00001 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56011 -0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00001 2.53490 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00001 2.54710 R8 2.54506 -0.00000 -0.00000 -0.00000 -0.00001 2.54505 R9 2.73532 -0.00000 -0.00000 0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92961 -0.00000 -0.00000 -0.00000 -0.00001 2.92960 R19 2.06283 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 -0.00001 -0.00001 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71866 0.00000 0.00000 0.00000 0.00001 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 -0.00000 -0.00001 2.64479 R38 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 0.00000 2.63450 R44 2.63566 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62040 -0.00000 -0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 -0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 -0.00000 -0.00001 -0.00001 1.87388 A3 1.91388 -0.00000 -0.00000 -0.00000 -0.00000 1.91388 A4 2.10638 0.00000 0.00001 0.00000 0.00001 2.10638 A5 2.26041 -0.00000 -0.00000 -0.00000 -0.00001 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95549 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00829 -0.00000 -0.00000 -0.00000 -0.00000 2.00828 A10 2.12358 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00001 0.00001 2.14271 A14 2.21348 -0.00000 -0.00000 -0.00001 -0.00001 2.21347 A15 1.94488 0.00000 0.00001 0.00000 0.00001 1.94489 A16 1.90659 -0.00000 -0.00001 -0.00000 -0.00001 1.90658 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85649 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-5.652809D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963365 7.933957 6.651636 2 9 0 -2.033480 10.791911 2.892928 3 9 0 2.330432 9.570778 -0.073267 4 8 0 1.107531 8.410845 4.416134 5 7 0 1.139988 11.152635 5.064396 6 7 0 2.168738 10.875929 5.890136 7 7 0 2.738563 12.508496 4.434570 8 7 0 -0.478885 7.355835 6.488340 9 7 0 3.707028 4.241700 12.056710 10 6 0 3.100295 11.713508 5.476464 11 6 0 1.500101 12.121373 4.200862 12 6 0 -0.086702 10.387097 5.130333 13 6 0 -0.047057 9.169801 4.171177 14 6 0 -1.327782 8.298358 4.357749 15 6 0 -1.293637 7.068942 3.440061 16 6 0 -1.457895 7.852554 5.790814 17 6 0 -2.195286 7.250090 8.027582 18 6 0 -0.874480 7.014111 7.766722 19 6 0 2.936095 4.714013 11.333916 20 6 0 0.108863 6.431825 8.698279 21 6 0 -0.140730 6.388243 10.075652 22 6 0 0.780868 5.823502 10.942991 23 6 0 1.975869 5.299568 10.436793 24 6 0 2.241314 5.347041 9.064426 25 6 0 1.310592 5.910843 8.204376 26 6 0 0.048632 9.668734 2.734312 27 6 0 1.163732 9.371482 1.952160 28 6 0 1.248237 9.869650 0.660846 29 6 0 0.260984 10.664926 0.101218 30 6 0 -0.856136 10.968314 0.872955 31 6 0 -0.940067 10.468431 2.161386 32 1 0 4.072591 11.757348 5.945562 33 1 0 0.833804 12.504611 3.439922 34 1 0 1.010884 8.011569 5.298151 35 1 0 -2.196974 8.913842 4.110639 36 1 0 -2.752112 7.042027 8.928908 37 1 0 -1.053423 6.815193 10.477736 38 1 0 0.587706 5.792732 12.009283 39 1 0 3.170558 4.941162 8.680819 40 1 0 1.505642 5.946088 7.138831 41 1 0 1.961091 8.762090 2.357495 42 1 0 0.371499 11.034043 -0.911220 43 1 0 -1.661395 11.585868 0.492817 44 1 0 -0.929918 11.037491 4.890377 45 1 0 -0.180561 10.044689 6.162653 46 1 0 -0.400384 6.477173 3.649365 47 1 0 -2.176698 6.447473 3.604269 48 1 0 -1.274032 7.375121 2.391699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812532 0.000000 3 F 8.713655 5.416014 0.000000 4 O 4.668735 4.225587 4.795378 0.000000 5 N 5.451305 3.862162 5.505907 2.817572 0.000000 6 N 5.964357 5.162263 6.106697 3.061941 1.347865 7 N 7.638964 5.300540 5.396050 4.410369 2.188717 8 N 2.556078 5.210602 7.473481 2.814924 4.366241 9 N 9.345680 12.642532 13.320302 9.083918 10.160865 10 C 7.241133 5.820623 5.998624 4.000374 2.080188 11 C 6.592668 3.995542 5.046104 3.737442 1.346784 12 C 4.075224 2.993292 5.795375 2.416991 1.447468 13 C 4.023038 2.865492 4.881449 1.403243 2.477609 14 C 2.840746 2.976830 5.885192 2.438609 3.838768 15 C 3.721620 3.834999 5.633519 2.918738 5.023698 16 C 1.736111 4.167597 7.189657 2.963587 4.262301 17 C 1.717803 6.239819 9.565117 5.029762 5.927425 18 C 2.540271 6.274466 8.847228 4.135901 5.337418 19 C 8.191180 11.527697 12.412849 8.053938 9.164537 20 C 3.985440 7.569814 9.577495 4.821890 6.046021 21 C 4.698977 8.635178 10.919511 6.138340 7.032236 22 C 6.073634 9.869607 11.738874 7.028578 7.942701 23 C 6.757475 10.156309 11.350344 6.832452 7.988726 24 C 6.293042 9.274042 10.067042 5.681459 7.135691 25 C 4.977017 7.951045 9.107940 4.543349 6.112688 26 C 5.237080 2.371050 3.619213 2.352037 2.970238 27 C 6.417513 3.622820 2.345904 2.645212 3.585956 28 C 7.574567 4.074608 1.341414 4.031141 4.587922 29 C 7.795036 3.615845 2.347386 4.941257 5.063956 30 C 6.858636 2.344686 3.605920 4.790694 4.646145 31 C 5.538920 1.354749 4.061480 3.675623 3.636239 32 H 8.038752 6.894545 6.636453 4.725443 3.121264 33 H 6.754589 3.384356 4.815575 4.217444 2.135534 34 H 4.199119 4.773212 5.746693 0.972994 3.152397 35 H 2.829168 2.244257 6.199520 3.356500 4.130032 36 H 2.454819 7.142206 10.642649 6.093901 6.854195 37 H 4.420244 8.619983 11.417854 6.630147 7.275211 38 H 6.774905 10.722422 12.778839 8.048642 8.790053 39 H 7.120353 9.737195 9.938470 5.872165 7.468877 40 H 4.915384 7.350855 8.113755 3.694130 5.616504 41 H 6.586024 4.512589 2.588242 2.256087 3.703542 42 H 8.827719 4.507116 2.584710 5.983612 6.025996 43 H 7.277542 2.555259 4.507297 5.756747 5.379105 44 H 4.107172 2.295204 6.117098 3.357882 2.080397 45 H 3.526796 3.831808 6.739168 2.716424 2.043909 46 H 4.207698 4.675057 5.557494 2.569208 5.122012 47 H 3.480650 4.404618 6.602540 3.911536 5.938934 48 H 4.616623 3.535880 4.887651 3.292857 5.219236 6 7 8 9 10 6 N 0.000000 7 N 2.260232 0.000000 8 N 4.445089 6.412477 0.000000 9 N 9.187272 11.286048 7.630626 0.000000 10 C 1.319266 1.359559 5.729200 9.974752 0.000000 11 C 2.202693 1.318435 5.644404 11.343462 2.086657 12 C 2.429664 3.600909 3.344629 10.006648 3.469312 13 C 3.282597 4.356138 2.974254 10.028009 4.252063 14 C 4.606272 5.853745 2.479596 10.053845 5.702863 15 C 5.699479 6.843715 3.168301 10.355993 6.710109 16 C 4.722619 6.413069 1.300666 8.886853 5.981879 17 C 6.063009 8.056266 2.307917 7.753812 7.380615 18 C 5.262736 7.371946 1.381134 6.861522 6.567226 19 C 8.257892 10.411242 6.490063 1.157518 9.128507 20 C 5.646132 7.875308 2.466389 5.387254 6.872040 21 C 6.556790 8.807362 3.730870 4.830889 7.746948 22 C 7.279048 9.533166 4.876365 3.507832 8.363900 23 C 7.197575 9.411538 5.083733 2.596175 8.185831 24 C 6.375734 8.542205 4.250995 3.510536 7.358208 25 C 5.544745 7.731725 2.869670 4.834194 6.656986 26 C 3.988909 4.265074 4.440777 11.390508 4.584010 27 C 4.333711 4.299222 5.228570 11.613998 4.653609 28 C 5.404202 4.839998 6.577378 12.945470 5.479061 29 C 6.098822 5.321193 7.231377 14.002387 6.168832 30 C 5.859224 5.289529 6.687665 13.825563 6.115632 31 C 4.871786 4.781375 5.350091 12.581141 5.372568 32 H 2.098721 2.151035 6.354829 9.693541 1.080433 33 H 3.230821 2.148825 6.125839 12.279257 3.148068 34 H 3.145732 4.894181 2.016419 8.195073 4.254619 35 H 5.106451 6.114409 3.321548 10.946516 6.145297 36 H 6.938854 8.957057 3.349986 7.703601 8.245773 37 H 6.922280 9.127580 4.066653 5.637191 8.139999 38 H 8.110642 10.349104 5.836242 3.483981 9.167683 39 H 6.634230 8.688027 4.894491 3.489081 7.492496 40 H 5.128574 7.204049 2.519697 5.651246 6.210436 41 H 4.122012 4.353649 4.999491 10.842371 4.442592 42 H 7.036584 6.029467 8.306976 15.014289 6.979291 43 H 6.656199 5.978987 7.432214 14.713273 6.893963 44 H 3.259952 3.978614 4.038751 10.910563 4.128331 45 H 2.506877 4.192601 2.724886 9.139362 3.744307 46 H 5.565114 6.844442 2.972875 9.620376 6.558372 47 H 6.612052 7.847624 3.467788 10.532210 7.686540 48 H 6.028880 6.828308 4.173140 11.315553 6.890002 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332620 1.550278 0.000000 14 C 4.757834 2.549510 1.560282 0.000000 15 C 5.823302 3.914571 2.549921 1.534529 0.000000 16 C 5.431437 2.956402 2.519688 1.506435 2.483359 17 C 7.213117 4.762456 4.813734 3.913962 4.678796 18 C 6.666193 4.352951 4.273122 3.670950 4.347263 19 C 10.383233 8.933400 8.947517 8.927211 9.260091 20 C 7.384664 5.330353 5.292964 4.938431 5.479214 21 C 8.371037 6.360026 6.527530 6.144269 6.769314 22 C 9.254014 7.440838 7.598725 7.344163 7.883441 23 C 9.254741 7.635161 7.637334 7.540666 7.923044 24 C 8.372290 6.804331 6.617705 6.603146 6.862529 25 C 7.391531 5.607051 5.360103 5.240018 5.551747 26 C 3.205147 2.505051 1.524032 2.531402 3.009765 27 C 3.568151 3.563122 2.535886 3.625754 3.681603 28 C 4.203024 4.693201 3.806574 4.771994 4.693519 29 C 4.523685 5.048769 4.346821 5.122780 5.147409 30 C 4.237495 4.365216 3.842854 4.415303 4.688981 31 C 3.584146 3.090225 2.554050 3.111840 3.649184 32 H 3.129569 4.454426 5.178353 6.606799 7.553482 33 H 1.081597 2.861588 3.525849 4.817409 5.837165 34 H 4.281807 2.622212 1.931530 2.536920 3.106745 35 H 4.895382 2.768303 2.165947 1.093334 2.160868 36 H 8.138519 5.720408 5.872031 4.950008 5.679376 37 H 8.606694 6.502905 6.806587 6.303118 7.046344 38 H 10.092354 8.299577 8.558237 8.276064 8.865649 39 H 8.626464 7.271445 6.969311 7.084827 7.205695 40 H 6.838556 5.127591 4.648673 4.614746 4.772595 41 H 3.859442 3.810870 2.736480 3.877209 3.825173 42 H 5.346906 6.093344 5.429673 6.175237 6.117871 43 H 4.902185 5.042148 4.687622 5.084950 5.405932 44 H 2.748677 1.091606 2.187455 2.818659 4.240883 45 H 3.314494 1.091668 2.179273 2.761063 4.184079 46 H 5.981052 4.192752 2.765388 2.163004 1.091741 47 H 6.787335 4.713554 3.502546 2.171213 1.092239 48 H 5.787556 4.240504 2.809429 2.172696 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738447 6.610190 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229740 0.000000 21 C 4.715820 3.026313 2.502250 3.721979 1.400483 22 C 5.972774 4.403664 3.774442 2.455360 2.420822 23 C 6.316138 5.196862 4.265376 1.438658 2.791084 24 C 5.538797 4.937617 3.764483 2.456426 2.420365 25 C 4.154520 3.757129 2.486620 3.724069 1.399826 26 C 3.861391 6.237284 5.764053 10.336339 6.786023 27 C 4.890331 7.259067 6.597017 10.623118 7.434006 28 C 6.140717 8.543345 7.946918 11.972631 8.815733 29 C 6.575370 8.973383 8.566077 12.990115 9.583931 30 C 5.852813 8.173567 7.947332 12.764365 9.096519 31 C 4.503744 6.807756 6.584559 11.501012 7.754058 32 H 6.771827 7.996027 7.091434 8.940612 7.186778 33 H 5.693875 7.604735 7.196181 11.288410 8.065642 34 H 2.522473 4.278921 3.262416 7.142182 3.856177 35 H 2.120274 4.255645 4.327229 9.806258 5.702959 36 H 3.489926 1.079692 2.208383 6.599956 2.934402 37 H 4.817359 2.737927 2.724185 4.589581 2.159710 38 H 6.862704 5.071773 4.650707 2.671084 3.405947 39 H 6.184732 5.877937 4.636273 2.673105 3.405342 40 H 3.772839 4.023328 2.683263 4.600320 2.149142 41 H 4.929949 7.191070 6.352608 9.895135 7.004743 42 H 7.641061 10.040361 9.644635 14.016536 10.657948 43 H 6.484429 8.709574 8.627276 13.634102 9.850257 44 H 3.351622 5.078150 4.946112 9.820979 6.065587 45 H 2.564235 3.917506 3.498423 8.054292 4.423341 46 H 2.756049 4.794565 4.179198 8.561142 5.074734 47 H 2.696649 4.495580 4.398053 9.428308 5.583276 48 H 3.437403 5.712050 5.401930 10.235718 6.524964 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043180 9.094195 9.062675 7.972154 6.755434 27 C 8.751711 9.673147 9.446113 8.242672 7.147572 28 C 10.133508 11.059487 10.815926 9.594809 8.519442 29 C 10.860051 11.885020 11.770812 10.608521 9.453261 30 C 10.304294 11.426044 11.472661 10.406397 9.166376 31 C 8.939937 10.082339 10.183428 9.165249 7.896505 32 H 7.977280 8.427352 8.140659 7.360226 6.849270 33 H 9.077036 10.046694 10.108075 9.211240 8.148934 34 H 5.175511 6.058445 5.889974 4.774777 3.598474 35 H 6.796188 8.068381 8.396180 7.547217 6.170876 36 H 2.926050 4.245383 5.259628 5.275002 4.279028 37 H 1.084880 2.136477 3.387537 3.874042 3.402143 38 H 2.150391 1.084084 2.154746 3.406646 3.874769 39 H 3.873529 3.406841 2.153876 1.084152 2.150989 40 H 3.395727 3.874527 3.393473 2.146623 1.083823 41 H 8.344024 9.150899 8.790014 7.531534 6.537490 42 H 11.939731 12.955293 12.815444 11.634075 10.498721 43 H 11.007199 12.180954 12.313810 11.297193 10.025305 44 H 7.008951 8.169859 8.492944 7.736964 6.502691 45 H 5.355627 6.449371 6.740522 6.029400 4.845704 46 H 6.432145 7.417521 7.287148 6.130144 4.898601 47 H 6.784355 7.936837 8.077431 7.109367 5.797426 48 H 7.829523 8.930550 8.921509 7.809998 6.527757 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386653 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391251 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384551 32 H 5.555779 5.486445 6.282405 7.062442 7.116619 33 H 3.025984 3.484076 3.852018 3.854803 3.435902 34 H 3.200843 3.615022 5.001340 5.883092 5.640077 35 H 2.739870 4.020300 4.968312 5.018298 4.062179 36 H 7.288126 8.332778 9.610364 10.006610 9.160176 37 H 8.325734 9.172558 10.535591 11.145413 10.466095 38 H 10.066731 10.690415 12.076613 12.870393 12.364834 39 H 8.213240 8.302406 9.607564 10.716186 10.653805 40 H 5.948173 6.225093 7.577921 8.564146 8.370301 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404510 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167262 1.083660 44 H 2.734899 3.973924 4.898688 4.949050 4.018695 45 H 3.456501 4.470859 5.687002 6.109063 5.412060 46 H 3.350373 3.701889 4.812286 5.528474 5.299670 47 H 4.010666 4.736852 5.666146 6.000047 5.444443 48 H 2.669736 3.181406 3.947198 4.292481 3.923297 31 32 33 34 35 31 C 0.000000 32 H 6.411555 0.000000 33 H 2.987859 4.162497 0.000000 34 H 4.436404 4.880989 4.865367 0.000000 35 H 2.792158 7.124600 4.746483 3.537603 0.000000 36 H 7.798916 8.815394 8.533908 5.318133 5.198806 37 H 9.084089 8.440469 9.244562 5.702699 6.800880 38 H 11.008057 9.191832 10.887783 7.081074 8.937805 39 H 9.484247 7.399708 9.493850 5.053121 8.091918 40 H 7.155979 6.464044 7.559598 2.810533 5.629110 41 H 3.371465 5.128764 4.055722 3.180194 4.515091 42 H 3.388367 7.825389 4.616138 6.935449 6.025892 43 H 2.133800 7.914571 3.969324 6.558043 4.529371 44 H 2.787709 5.163013 2.714217 3.617899 2.592934 45 H 4.094697 4.590167 3.807022 2.510076 3.091197 46 H 4.293655 7.291109 6.156061 2.657921 3.062330 47 H 4.447389 8.528191 6.766022 3.933995 2.517896 48 H 3.119799 7.773046 5.643883 3.751450 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309950 0.000000 38 H 4.712094 2.466651 0.000000 39 H 6.289133 4.958116 4.298251 0.000000 40 H 4.746991 4.295631 4.958571 2.481844 0.000000 41 H 8.267790 8.877838 10.191186 7.486437 5.567627 42 H 11.068931 12.228549 13.944801 11.703211 9.590458 43 H 9.643846 11.082760 13.086170 11.599278 9.273982 44 H 5.966058 7.004401 8.971594 8.267199 6.075350 45 H 4.825040 5.459988 7.269969 6.604328 4.538142 46 H 5.807173 6.867850 8.445887 6.358183 4.011404 47 H 5.388541 6.974347 8.872141 7.525522 5.128756 48 H 6.710497 8.108402 9.923102 8.076607 5.683659 41 42 43 44 45 41 H 0.000000 42 H 4.286382 0.000000 43 H 4.957131 2.531499 0.000000 44 H 4.466639 5.945773 4.491582 0.000000 45 H 4.550930 7.164026 6.059302 1.779291 0.000000 46 H 3.530770 6.493057 6.136179 4.755735 4.369452 47 H 4.902366 6.922396 6.029077 4.927149 4.844570 48 H 3.520067 5.196610 4.635320 4.446882 4.747881 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367490 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1214900306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000012 0.000019 -0.000024 Rot= 1.000000 -0.000001 0.000001 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 5 cycles NFock= 5 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 -0.000000189 -0.000004410 -0.000002068 2 9 -0.000000924 -0.000001995 -0.000000333 3 9 0.000001995 0.000004386 0.000001521 4 8 0.000000169 0.000001139 0.000000749 5 7 -0.000001548 0.000000372 0.000001201 6 7 -0.000003770 0.000002411 0.000002284 7 7 -0.000004920 0.000004429 0.000003256 8 7 0.000000820 -0.000001339 -0.000000940 9 7 0.000001344 0.000001494 0.000000527 10 6 -0.000003847 0.000001851 0.000002141 11 6 -0.000002643 0.000002383 0.000001695 12 6 -0.000002636 -0.000000379 0.000000882 13 6 0.000000911 0.000000365 -0.000000504 14 6 0.000000084 -0.000002272 -0.000001192 15 6 0.000003490 -0.000000972 -0.000001487 16 6 0.000001173 -0.000001774 -0.000001379 17 6 0.000000036 -0.000003681 -0.000002088 18 6 0.000000351 -0.000002421 -0.000001037 19 6 0.000000981 0.000000975 0.000000075 20 6 0.000000743 -0.000001556 -0.000000955 21 6 -0.000000208 -0.000002114 -0.000001265 22 6 0.000000323 -0.000001662 -0.000000575 23 6 0.000000691 0.000000250 -0.000000499 24 6 0.000001996 0.000000723 0.000000343 25 6 0.000000927 0.000000343 -0.000000338 26 6 -0.000000379 0.000000932 0.000000531 27 6 0.000001137 0.000002528 0.000000265 28 6 0.000001352 0.000002620 0.000001329 29 6 0.000000263 0.000001929 0.000000949 30 6 -0.000000087 0.000000309 -0.000000219 31 6 -0.000000300 -0.000000567 0.000000462 32 1 -0.000004165 0.000004272 0.000003264 33 1 -0.000003593 0.000000918 0.000001672 34 1 0.000000921 0.000000764 0.000000361 35 1 0.000000304 -0.000002544 -0.000001395 36 1 -0.000000169 -0.000004927 -0.000002301 37 1 -0.000000915 -0.000003467 -0.000001509 38 1 -0.000000526 -0.000002102 -0.000000945 39 1 0.000002222 0.000002215 0.000000378 40 1 0.000001962 0.000000817 -0.000000307 41 1 0.000001504 0.000003021 0.000000950 42 1 0.000000743 0.000002377 0.000000892 43 1 -0.000000639 -0.000000536 -0.000000080 44 1 -0.000002530 -0.000001163 -0.000000032 45 1 -0.000002184 -0.000000776 0.000000323 46 1 0.000003279 -0.000000236 -0.000001212 47 1 0.000003376 -0.000002290 -0.000002172 48 1 0.000003073 -0.000000641 -0.000001217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004927 RMS 0.000001883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000913 RMS 0.000000199 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 19 20 DE= -5.26D-10 DEPred=-5.65D-10 R= 9.31D-01 Trust test= 9.31D-01 RLast= 2.51D-04 DXMaxT set to 1.82D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00134 0.00270 0.00303 0.00356 0.00701 Eigenvalues --- 0.00986 0.01137 0.01246 0.01300 0.01635 Eigenvalues --- 0.01682 0.01796 0.01887 0.02095 0.02100 Eigenvalues --- 0.02151 0.02160 0.02185 0.02190 0.02199 Eigenvalues --- 0.02208 0.02213 0.02220 0.02233 0.02236 Eigenvalues --- 0.02244 0.02264 0.02269 0.02294 0.02382 Eigenvalues --- 0.02482 0.02500 0.02880 0.03508 0.04576 Eigenvalues --- 0.04682 0.04992 0.05229 0.05471 0.05583 Eigenvalues --- 0.05666 0.05888 0.06537 0.06837 0.07061 Eigenvalues --- 0.07452 0.08254 0.08425 0.09570 0.12690 Eigenvalues --- 0.15241 0.15661 0.15913 0.15978 0.15998 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16020 0.16034 0.16145 0.16624 0.17130 Eigenvalues --- 0.18952 0.19581 0.20633 0.22020 0.22094 Eigenvalues --- 0.22771 0.22913 0.23273 0.23557 0.24018 Eigenvalues --- 0.24473 0.24642 0.24798 0.24936 0.25006 Eigenvalues --- 0.25085 0.25159 0.25977 0.26012 0.26301 Eigenvalues --- 0.28416 0.29048 0.29557 0.30533 0.30895 Eigenvalues --- 0.33184 0.33476 0.34448 0.34552 0.34630 Eigenvalues --- 0.34690 0.34900 0.34956 0.35372 0.35419 Eigenvalues --- 0.35493 0.35521 0.35541 0.35561 0.35591 Eigenvalues --- 0.35621 0.35845 0.36077 0.36363 0.36635 Eigenvalues --- 0.38488 0.39864 0.40606 0.42040 0.42509 Eigenvalues --- 0.42873 0.43400 0.45538 0.45806 0.46639 Eigenvalues --- 0.46898 0.46935 0.47194 0.47622 0.47687 Eigenvalues --- 0.48050 0.48568 0.49728 0.50960 0.52243 Eigenvalues --- 0.52794 0.53660 0.54166 0.56046 0.60055 Eigenvalues --- 0.65063 0.68265 1.29801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.37833232D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34348252D-03 Quartic linear search produced a step of -0.10521. Iteration 1 RMS(Cart)= 0.00005949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56011 R4 2.53490 0.00000 -0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54710 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 0.00000 2.92960 R19 2.06284 0.00000 -0.00000 0.00000 -0.00000 2.06284 R20 2.06295 0.00000 -0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 -0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 -0.00000 0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 -0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 0.00000 2.64299 R40 2.62107 0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 -0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10638 -0.00000 -0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 -0.00000 -0.00000 -0.00000 1.95549 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00829 A10 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14271 -0.00000 -0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 -0.00000 -0.00000 1.94489 A16 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90658 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 0.00000 -0.00000 0.00000 0.00000 1.91875 A20 1.90534 0.00000 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0.00000 2.06370 A76 2.09474 -0.00000 -0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 -0.00000 -0.00000 0.00000 0.00000 2.12474 A78 2.07846 -0.00000 -0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 -0.00000 0.00000 -0.00000 0.00000 2.12511 A80 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A81 2.07971 -0.00000 -0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A83 2.14873 0.00000 0.00000 0.00000 0.00000 2.14874 A84 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 -0.00000 0.00000 -0.00000 0.00000 3.14339 D1 -0.00089 0.00000 -0.00000 0.00000 0.00000 -0.00089 D2 3.12149 0.00000 -0.00000 0.00002 0.00002 3.12151 D3 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 -0.00000 0.00000 0.00000 0.00000 -3.11002 D5 1.18028 0.00000 -0.00000 0.00000 -0.00000 1.18028 D6 -0.94344 -0.00000 -0.00000 0.00000 -0.00000 -0.94344 D7 -3.03978 -0.00000 -0.00000 0.00000 -0.00000 -3.03978 D8 0.00775 -0.00000 -0.00000 -0.00000 -0.00001 0.00775 D9 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3.13849 D100 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 -0.00000 0.00000 -0.00000 -3.10764 D102 0.02451 0.00000 -0.00000 0.00000 0.00000 0.02451 D103 -0.00060 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 0.00000 -0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 -0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 -0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 0.00000 -0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 -0.00000 -0.00000 0.00000 0.00000 3.13847 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 -0.00000 0.00000 0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-6.602230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963335 7.934026 6.651645 2 9 0 -2.033483 10.791878 2.892937 3 9 0 2.330442 9.570826 -0.073273 4 8 0 1.107550 8.410841 4.416130 5 7 0 1.139973 11.152638 5.064389 6 7 0 2.168739 10.875932 5.890107 7 7 0 2.738496 12.508577 4.434599 8 7 0 -0.478878 7.355805 6.488328 9 7 0 3.706992 4.241638 12.056710 10 6 0 3.100267 11.713551 5.476453 11 6 0 1.500046 12.121422 4.200888 12 6 0 -0.086706 10.387082 5.130328 13 6 0 -0.047043 9.169787 4.171170 14 6 0 -1.327762 8.298328 4.357734 15 6 0 -1.293585 7.068905 3.440060 16 6 0 -1.457879 7.852546 5.790805 17 6 0 -2.195262 7.250164 8.027597 18 6 0 -0.874470 7.014126 7.766723 19 6 0 2.936067 4.713964 11.333916 20 6 0 0.108863 6.431823 8.698280 21 6 0 -0.140696 6.388317 10.075662 22 6 0 0.780893 5.823560 10.943000 23 6 0 1.975850 5.299534 10.436793 24 6 0 2.241261 5.346932 9.064417 25 6 0 1.310548 5.910750 8.204367 26 6 0 0.048642 9.668730 2.734308 27 6 0 1.163746 9.371499 1.952154 28 6 0 1.248243 9.869676 0.660843 29 6 0 0.260976 10.664941 0.101221 30 6 0 -0.856147 10.968308 0.872960 31 6 0 -0.940069 10.468416 2.161389 32 1 0 4.072567 11.757401 5.945541 33 1 0 0.833726 12.504665 3.439970 34 1 0 1.010906 8.011561 5.298146 35 1 0 -2.196959 8.913796 4.110607 36 1 0 -2.752082 7.042140 8.928936 37 1 0 -1.053353 6.815338 10.477750 38 1 0 0.587759 5.792848 12.009299 39 1 0 3.170471 4.940982 8.680802 40 1 0 1.505569 5.945939 7.138815 41 1 0 1.961113 8.762115 2.357484 42 1 0 0.371485 11.034065 -0.911215 43 1 0 -1.661415 11.585853 0.492828 44 1 0 -0.929930 11.037463 4.890372 45 1 0 -0.180560 10.044672 6.162649 46 1 0 -0.400335 6.477141 3.649390 47 1 0 -2.176648 6.447433 3.604251 48 1 0 -1.273956 7.375076 2.391696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812465 0.000000 3 F 8.713650 5.416014 0.000000 4 O 4.668723 4.225582 4.795390 0.000000 5 N 5.451236 3.862147 5.505897 2.817577 0.000000 6 N 5.964304 5.162244 6.106664 3.061927 1.347863 7 N 7.638893 5.300525 5.396090 4.410415 2.188717 8 N 2.556079 5.210588 7.473499 2.814934 4.366259 9 N 9.345679 12.642525 13.320346 9.083932 10.160908 10 C 7.241074 5.820604 5.998612 4.000387 2.080186 11 C 6.592591 3.995529 5.046141 3.737485 1.346785 12 C 4.075154 2.993280 5.795372 2.416992 1.447469 13 C 4.023011 2.865485 4.881451 1.403242 2.477609 14 C 2.840747 2.976821 5.885195 2.438608 3.838771 15 C 3.721664 3.835013 5.633532 2.918725 5.023697 16 C 1.736111 4.167569 7.189664 2.963587 4.262291 17 C 1.717803 6.239763 9.565122 5.029754 5.927369 18 C 2.540270 6.274433 8.847243 4.135902 5.337403 19 C 8.191178 11.527688 12.412890 8.053951 9.164575 20 C 3.985440 7.569791 9.577520 4.821897 6.046027 21 C 4.698978 8.635133 10.919512 6.138323 7.032192 22 C 6.073635 9.869570 11.738883 7.028567 7.942675 23 C 6.757473 10.156296 11.350381 6.832463 7.988757 24 C 6.293039 9.274052 10.067105 5.681497 7.135775 25 C 4.977013 7.951053 9.108000 4.543391 6.112769 26 C 5.237053 2.371049 3.619214 2.352040 2.970229 27 C 6.417502 3.622820 2.345904 2.645223 3.585948 28 C 7.574552 4.074608 1.341414 4.031151 4.587912 29 C 7.795006 3.615845 2.347386 4.941264 5.063943 30 C 6.858593 2.344687 3.605920 4.790698 4.646132 31 C 5.538874 1.354749 4.061480 3.675624 3.636226 32 H 8.038700 6.894525 6.636431 4.725451 3.121262 33 H 6.754499 3.384342 4.815646 4.217494 2.135532 34 H 4.199114 4.773207 5.746705 0.972993 3.152406 35 H 2.829162 2.244245 6.199508 3.356499 4.130040 36 H 2.454820 7.142142 10.642653 6.093891 6.854124 37 H 4.420246 8.619914 11.417831 6.630111 7.275118 38 H 6.774907 10.722372 12.778834 8.048620 8.789998 39 H 7.120349 9.737223 9.938558 5.872222 7.469005 40 H 4.915377 7.350884 8.113842 3.694208 5.616637 41 H 6.586025 4.512587 2.588242 2.256100 3.703539 42 H 8.827690 4.507117 2.584710 5.983619 6.025983 43 H 7.277490 2.555261 4.507296 5.756750 5.379091 44 H 4.107084 2.295188 6.117092 3.357882 2.080395 45 H 3.526723 3.831795 6.739167 2.716423 2.043911 46 H 4.207732 4.675077 5.557540 2.569203 5.122015 47 H 3.480725 4.404619 6.602546 3.911531 5.938933 48 H 4.616665 3.535910 4.887645 3.292828 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445113 6.412515 0.000000 9 N 9.187332 11.286134 7.630624 0.000000 10 C 1.319266 1.359560 5.729234 9.974837 0.000000 11 C 2.202693 1.318434 5.644433 11.343524 2.086656 12 C 2.429664 3.600909 3.344637 10.006667 3.469311 13 C 3.282585 4.356161 2.974261 10.028019 4.252065 14 C 4.606270 5.853764 2.479593 10.053840 5.702869 15 C 5.699462 6.843743 3.168280 10.355958 6.710110 16 C 4.722614 6.413072 1.300666 8.886850 5.981879 17 C 6.062966 8.056209 2.307918 7.753811 7.380568 18 C 5.262732 7.371944 1.381134 6.861521 6.567226 19 C 8.257947 10.411320 6.490061 1.157518 9.128584 20 C 5.646151 7.875334 2.466388 5.387253 6.872068 21 C 6.556755 8.807322 3.730866 4.830888 7.746914 22 C 7.279032 9.533150 4.876362 3.507831 8.363889 23 C 7.197622 9.411602 5.083730 2.596175 8.185896 24 C 6.375840 8.542342 4.250995 3.510536 7.358343 25 C 5.544846 7.731850 2.869672 4.834194 6.657110 26 C 3.988886 4.265095 4.440784 11.390523 4.584001 27 C 4.333682 4.299259 5.228586 11.614027 4.653601 28 C 5.404172 4.840030 6.577391 12.945503 5.479048 29 C 6.098793 5.321209 7.231383 14.002412 6.168814 30 C 5.859200 5.289533 6.687665 13.825577 6.115614 31 C 4.871764 4.781379 5.350088 12.581149 5.372553 32 H 2.098720 2.151035 6.354866 9.693644 1.080432 33 H 3.230820 2.148826 6.125861 12.279310 3.148067 34 H 3.145730 4.894225 2.016434 8.195083 4.254639 35 H 5.106458 6.114421 3.321551 10.946518 6.145305 36 H 6.938798 8.956977 3.349987 7.703597 8.245708 37 H 6.922194 9.127473 4.066647 5.637191 8.139904 38 H 8.110595 10.349047 5.836238 3.483979 9.167634 39 H 6.634386 8.688229 4.894493 3.489082 7.492695 40 H 5.128732 7.204242 2.519699 5.651247 6.210624 41 H 4.121984 4.353700 4.999513 10.842407 4.442591 42 H 7.036555 6.029482 8.306982 15.014318 6.979273 43 H 6.656177 5.978980 7.432209 14.713282 6.893942 44 H 3.259955 3.978599 4.038752 10.910576 4.128325 45 H 2.506886 4.192598 2.724897 9.139377 3.744309 46 H 5.565097 6.844489 2.972841 9.620324 6.558381 47 H 6.612044 7.847648 3.467775 10.532180 7.686545 48 H 6.028849 6.828328 4.173118 11.315510 6.889987 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332644 1.550279 0.000000 14 C 4.757851 2.549513 1.560284 0.000000 15 C 5.823329 3.914571 2.549921 1.534528 0.000000 16 C 5.431433 2.956386 2.519682 1.506435 2.483363 17 C 7.213055 4.762397 4.813712 3.913962 4.678822 18 C 6.666182 4.352927 4.273114 3.670947 4.347261 19 C 10.383288 8.933415 8.947526 8.927206 9.260057 20 C 7.384678 5.330347 5.292965 4.938428 5.479199 21 C 8.370991 6.359981 6.527508 6.144262 6.769311 22 C 9.253990 7.440807 7.598710 7.344156 7.883429 23 C 9.254786 7.635171 7.637341 7.540661 7.923014 24 C 8.372397 6.804380 6.617735 6.603145 6.862486 25 C 7.391630 5.607100 5.360135 5.240018 5.551707 26 C 3.205172 2.505047 1.524031 2.531402 3.009775 27 C 3.568190 3.563120 2.535889 3.625758 3.681614 28 C 4.203057 4.693197 3.806575 4.771996 4.693533 29 C 4.523704 5.048763 4.346820 5.122777 5.147424 30 C 4.237501 4.365208 3.842853 4.415299 4.688997 31 C 3.584152 3.090217 2.554046 3.111835 3.649198 32 H 3.129567 4.454424 5.178352 6.606805 7.553478 33 H 1.081597 2.861584 3.525878 4.817426 5.837203 34 H 4.281845 2.622215 1.931532 2.536923 3.106729 35 H 4.895392 2.768316 2.165950 1.093334 2.160867 36 H 8.138436 5.720340 5.872005 4.950008 5.679409 37 H 8.606589 6.502821 6.806544 6.303107 7.046354 38 H 10.092295 8.299526 8.558210 8.276056 8.865644 39 H 8.626626 7.271524 6.969359 7.084828 7.205639 40 H 6.838716 5.127680 4.648732 4.614749 4.772537 41 H 3.859490 3.810871 2.736484 3.877215 3.825178 42 H 5.346923 6.093338 5.429672 6.175234 6.117887 43 H 4.902181 5.042140 4.687620 5.084944 5.405951 44 H 2.748661 1.091605 2.187454 2.818659 4.240886 45 H 3.314489 1.091668 2.179275 2.761070 4.184078 46 H 5.981096 4.192753 2.765395 2.163005 1.091741 47 H 6.787356 4.713555 3.502545 2.171211 1.092239 48 H 5.787579 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224312 1.366844 0.000000 19 C 7.738445 6.610188 5.704016 0.000000 20 C 3.595350 2.535447 1.474388 4.229739 0.000000 21 C 4.715817 3.026316 2.502251 3.721979 1.400483 22 C 5.972771 4.403666 3.774442 2.455360 2.420821 23 C 6.316135 5.196860 4.265375 1.438658 2.791083 24 C 5.538797 4.937613 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486618 3.724068 1.399826 26 C 3.861386 6.237264 5.764048 10.336352 6.786026 27 C 4.890335 7.259063 6.597025 10.623145 7.434023 28 C 6.140719 8.543339 7.946925 11.972661 8.815749 29 C 6.575363 8.973363 8.566073 12.990137 9.583937 30 C 5.852799 8.173533 7.947317 12.764375 9.096514 31 C 4.503728 6.807720 6.584542 11.501017 7.754049 32 H 6.771830 7.995988 7.091441 8.940706 7.186815 33 H 5.693864 7.604660 7.196161 11.288455 8.065646 34 H 2.522479 4.278918 3.262421 7.142192 3.856185 35 H 2.120273 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599952 2.934398 37 H 4.817354 2.737934 2.724185 4.589582 2.159709 38 H 6.862700 5.071778 4.650708 2.671083 3.405947 39 H 6.184732 5.877932 4.636271 2.673106 3.405342 40 H 3.772838 4.023318 2.683259 4.600321 2.149140 41 H 4.929961 7.191080 6.352626 9.895170 7.004769 42 H 7.641054 10.040341 9.644631 14.016561 10.657954 43 H 6.484410 8.709532 8.627255 13.634107 9.850247 44 H 3.351598 5.078078 4.946081 9.820989 6.065573 45 H 2.564221 3.917439 3.498396 8.054304 4.423332 46 H 2.756047 4.794582 4.179185 8.561092 5.074704 47 H 2.696663 4.495633 4.398066 9.428281 5.583273 48 H 3.437405 5.712074 5.401925 10.235678 6.524946 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789412 2.426711 1.398609 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043160 9.094182 9.062685 7.972188 6.755468 27 C 8.751704 9.673147 9.446137 8.242722 7.147622 28 C 10.133500 11.059486 10.815952 9.594861 8.519491 29 C 10.860033 11.885010 11.770829 10.608564 9.453301 30 C 10.304266 11.426024 11.472667 10.406429 9.166405 31 C 8.939906 10.082316 10.183429 9.165274 7.896529 32 H 7.977252 8.427348 8.140738 7.360380 6.849407 33 H 9.076982 10.046662 10.108109 9.211335 8.149021 34 H 5.175496 6.058435 5.889983 4.774811 3.598515 35 H 6.796186 8.068381 8.396181 7.547222 6.170880 36 H 2.926055 4.245386 5.259624 5.274994 4.279019 37 H 1.084880 2.136478 3.387538 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406647 3.874769 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083823 41 H 8.344027 9.150908 8.790046 7.531594 6.537550 42 H 11.939713 12.955284 12.815464 11.634121 10.498763 43 H 11.007165 12.180928 12.313811 11.297219 10.025328 44 H 7.008900 8.169823 8.492948 7.737005 6.502729 45 H 5.355576 6.449336 6.740530 6.029448 4.845753 46 H 6.432127 7.417494 7.287101 6.130083 4.898544 47 H 6.784376 7.936845 8.077409 7.109320 5.797381 48 H 7.829515 8.930533 8.921474 7.809950 6.527714 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555766 5.486429 6.282384 7.062419 7.116597 33 H 3.026028 3.484141 3.852083 3.854851 3.435928 34 H 3.200847 3.615032 5.001350 5.883098 5.640080 35 H 2.739863 4.020292 4.968299 5.018279 4.062161 36 H 7.288102 8.332773 9.610355 10.006585 9.160137 37 H 8.325691 9.172529 10.535559 11.145370 10.466042 38 H 10.066705 10.690401 12.076599 12.870369 12.364800 39 H 8.213294 8.302478 9.607639 10.716253 10.653858 40 H 5.948234 6.225171 7.577998 8.564211 8.370354 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973920 4.898682 4.949040 4.018684 45 H 3.456499 4.470860 5.687000 6.109058 5.412054 46 H 3.350402 3.701928 4.812330 5.528517 5.299708 47 H 4.010669 4.736857 5.666152 6.000050 5.444445 48 H 2.669737 3.181398 3.947198 4.292494 3.923320 31 32 33 34 35 31 C 0.000000 32 H 6.411537 0.000000 33 H 2.987880 4.162496 0.000000 34 H 4.436404 4.881005 4.865408 0.000000 35 H 2.792143 7.124608 4.746487 3.537609 0.000000 36 H 7.798874 8.815337 8.533811 5.318128 5.198803 37 H 9.084034 8.440378 9.244450 5.702668 6.800874 38 H 11.008021 9.191787 10.887717 7.081053 8.937803 39 H 9.484293 7.399933 9.493997 5.053171 8.091925 40 H 7.156026 6.464246 7.559742 2.810613 5.629115 41 H 3.371464 5.128755 4.055793 3.180207 4.515087 42 H 3.388367 7.825364 4.616182 6.935456 6.025872 43 H 2.133800 7.914547 3.969332 6.558045 4.529351 44 H 2.787699 5.163009 2.714190 3.617901 2.592944 45 H 4.094690 4.590171 3.807009 2.510079 3.091217 46 H 4.293685 7.291112 6.156119 2.657902 3.062330 47 H 4.447390 8.528194 6.766047 3.933990 2.517887 48 H 3.119820 7.773024 5.643925 3.751421 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309966 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289123 4.958117 4.298252 0.000000 40 H 4.746976 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877819 10.191182 7.486518 5.567719 42 H 11.068907 12.228506 13.944777 11.703280 9.590524 43 H 9.643796 11.082700 13.086130 11.599326 9.274026 44 H 5.965974 7.004311 8.971538 8.267269 6.075423 45 H 4.824963 5.459896 7.269914 6.604404 4.538231 46 H 5.807197 6.867846 8.445866 6.358109 4.011325 47 H 5.388605 6.974392 8.872162 7.525453 5.128680 48 H 6.710530 8.108406 9.923090 8.076547 5.683602 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531499 0.000000 44 H 4.466638 5.945763 4.491570 0.000000 45 H 4.550933 7.164021 6.059294 1.779291 0.000000 46 H 3.530802 6.493103 6.136216 4.755738 4.369444 47 H 4.902371 6.922399 6.029078 4.927149 4.844574 48 H 3.520045 5.196624 4.635350 4.446889 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367502 0.0722976 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216636512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000008 0.000023 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3052. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3497 3321. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3052. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1630 132. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000158 -0.000004379 -0.000002161 2 9 -0.000001261 -0.000001781 -0.000000776 3 9 0.000002144 0.000004340 0.000001381 4 8 0.000000822 0.000001346 -0.000000044 5 7 -0.000003104 0.000001087 0.000001076 6 7 -0.000002824 0.000002214 0.000001699 7 7 -0.000003673 0.000002571 0.000002756 8 7 0.000000515 -0.000001214 -0.000000931 9 7 0.000001035 0.000001712 0.000000206 10 6 -0.000003525 0.000003632 0.000003149 11 6 -0.000003975 0.000001831 0.000002467 12 6 -0.000002232 -0.000000782 0.000000389 13 6 -0.000000336 0.000000553 -0.000000115 14 6 0.000001060 -0.000001745 -0.000000954 15 6 0.000002938 -0.000001015 -0.000001278 16 6 0.000000677 -0.000002308 -0.000001369 17 6 -0.000000055 -0.000003912 -0.000001997 18 6 0.000000408 -0.000002326 -0.000000962 19 6 0.000001327 0.000000695 0.000000402 20 6 0.000000771 -0.000001525 -0.000000884 21 6 -0.000000099 -0.000002278 -0.000001257 22 6 0.000000302 -0.000001614 -0.000000895 23 6 0.000000724 0.000000248 -0.000000360 24 6 0.000001623 0.000000917 0.000000331 25 6 0.000001192 0.000000286 -0.000000311 26 6 0.000000403 0.000000449 0.000000406 27 6 0.000001159 0.000002160 0.000000760 28 6 0.000000735 0.000002889 0.000001422 29 6 0.000000846 0.000001825 0.000000523 30 6 -0.000000196 0.000000222 0.000000306 31 6 -0.000000506 -0.000000112 0.000000088 32 1 -0.000004033 0.000004262 0.000003289 33 1 -0.000003547 0.000001300 0.000001604 34 1 0.000000625 0.000000818 0.000000290 35 1 0.000000322 -0.000002422 -0.000001310 36 1 -0.000000232 -0.000004882 -0.000002362 37 1 -0.000000948 -0.000003454 -0.000001428 38 1 -0.000000554 -0.000002115 -0.000000873 39 1 0.000002311 0.000002195 0.000000362 40 1 0.000002063 0.000000799 -0.000000327 41 1 0.000001546 0.000003036 0.000001039 42 1 0.000000686 0.000002347 0.000001005 43 1 -0.000000728 -0.000000530 -0.000000075 44 1 -0.000002557 -0.000001156 0.000000133 45 1 -0.000002031 -0.000000824 0.000000377 46 1 0.000003444 -0.000000209 -0.000001214 47 1 0.000003441 -0.000002348 -0.000002216 48 1 0.000003140 -0.000000799 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004882 RMS 0.000001860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000598 RMS 0.000000136 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 19 21 DE= -3.00D-11 DEPred=-6.60D-11 R= 4.55D-01 Trust test= 4.55D-01 RLast= 2.12D-04 DXMaxT set to 1.82D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00180 0.00278 0.00323 0.00479 0.00687 Eigenvalues --- 0.00984 0.01078 0.01181 0.01355 0.01624 Eigenvalues --- 0.01666 0.01794 0.01881 0.02093 0.02100 Eigenvalues --- 0.02150 0.02160 0.02184 0.02190 0.02203 Eigenvalues --- 0.02207 0.02213 0.02222 0.02233 0.02237 Eigenvalues --- 0.02244 0.02265 0.02268 0.02296 0.02380 Eigenvalues --- 0.02462 0.02488 0.02897 0.03491 0.04566 Eigenvalues --- 0.04752 0.04985 0.05410 0.05482 0.05569 Eigenvalues --- 0.05670 0.05910 0.06524 0.06819 0.07089 Eigenvalues --- 0.07541 0.08254 0.08517 0.09541 0.12749 Eigenvalues --- 0.15207 0.15606 0.15878 0.15977 0.15999 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16021 0.16030 0.16182 0.16744 0.17122 Eigenvalues --- 0.18936 0.19684 0.20833 0.22014 0.22178 Eigenvalues --- 0.22701 0.22922 0.23415 0.23589 0.24052 Eigenvalues --- 0.24477 0.24638 0.24803 0.24963 0.25009 Eigenvalues --- 0.25099 0.25142 0.25729 0.25998 0.26329 Eigenvalues --- 0.28685 0.29044 0.29468 0.30598 0.31169 Eigenvalues --- 0.33206 0.33428 0.34101 0.34562 0.34592 Eigenvalues --- 0.34669 0.34704 0.34971 0.35382 0.35443 Eigenvalues --- 0.35493 0.35524 0.35542 0.35564 0.35609 Eigenvalues --- 0.35620 0.35856 0.36101 0.36280 0.36308 Eigenvalues --- 0.38432 0.39903 0.40496 0.42022 0.42522 Eigenvalues --- 0.43049 0.43561 0.45802 0.45891 0.46623 Eigenvalues --- 0.46872 0.46947 0.47208 0.47396 0.47711 Eigenvalues --- 0.48091 0.49075 0.49563 0.50515 0.52641 Eigenvalues --- 0.52938 0.53684 0.54186 0.56215 0.60154 Eigenvalues --- 0.65085 0.68812 1.29970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.83425834D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80128482D-03 Quartic linear search produced a step of -0.35472. Iteration 1 RMS(Cart)= 0.00002882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56011 -0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 -0.00000 2.54505 R9 2.73532 0.00000 -0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 -0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 -0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 -0.00000 0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 0.00000 2.06309 R27 2.06403 0.00000 -0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 -0.00000 0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 -0.00000 0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 -0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 -0.00000 0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 0.00000 -0.00000 1.91388 A4 2.10639 0.00000 -0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95549 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00829 -0.00000 -0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 0.00000 2.14270 A14 2.21347 0.00000 -0.00000 0.00000 -0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A17 1.85650 -0.00000 -0.00000 -0.00000 -0.00000 1.85650 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 -0.00000 0.00000 0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 -0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 -0.00000 0.00000 -0.00000 1.86501 A24 1.92152 0.00000 -0.00000 0.00000 0.00000 1.92153 A25 1.90483 -0.00000 0.00000 -0.00000 0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 -0.00000 -0.00000 0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 -0.00000 0.00000 -0.00000 1.91106 A31 1.91085 0.00000 -0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 -0.00000 0.00000 0.00000 1.88908 A33 1.91540 0.00000 -0.00000 0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 -0.00000 0.00000 1.92814 A36 1.90103 -0.00000 -0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 -0.00000 -0.00000 0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 -0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 -0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 -0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 0.00000 -0.00000 0.00000 -0.00000 2.11156 A44 2.24517 -0.00000 0.00000 -0.00000 0.00000 2.24517 A45 1.99403 -0.00000 -0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 -0.00000 0.00000 0.00000 2.11160 A49 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 -0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 0.00000 0.00000 0.00000 0.00000 2.10562 A52 2.09693 -0.00000 0.00000 -0.00000 0.00000 2.09693 A53 2.08045 0.00000 -0.00000 0.00000 -0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 -0.00000 -0.00000 0.00000 -0.00000 2.10443 A56 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 -0.00000 0.00000 2.09061 A58 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 -0.00000 0.00000 2.08849 A61 2.09112 -0.00000 -0.00000 0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 -0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 0.00000 -0.00000 0.00000 0.00000 2.10432 A64 2.08205 -0.00000 0.00000 -0.00000 0.00000 2.08205 A65 2.09679 0.00000 -0.00000 0.00000 -0.00000 2.09679 A66 2.10525 -0.00000 -0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 -0.00000 -0.00000 0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 -0.00000 0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 -0.00000 0.00000 2.13985 A75 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 -0.00000 -0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 A79 2.12511 -0.00000 -0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 -0.00000 -0.00000 0.00000 0.00000 2.07961 A81 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A82 2.05467 -0.00000 -0.00000 0.00000 -0.00000 2.05467 A83 2.14874 -0.00000 -0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 -0.00000 -0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D2 3.12151 -0.00000 -0.00001 -0.00000 -0.00001 3.12150 D3 0.00742 0.00000 0.00000 -0.00000 0.00000 0.00742 D4 -3.11002 0.00000 -0.00000 -0.00000 -0.00000 -3.11002 D5 1.18028 0.00000 0.00000 -0.00000 -0.00000 1.18028 D6 -0.94344 -0.00000 0.00000 -0.00000 -0.00000 -0.94345 D7 -3.03978 -0.00000 0.00000 -0.00000 -0.00000 -3.03978 D8 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D9 3.08010 -0.00000 -0.00001 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-0.00019 D118 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 0.00000 -0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.823063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963350 7.933991 6.651637 2 9 0 -2.033483 10.791893 2.892939 3 9 0 2.330433 9.570814 -0.073273 4 8 0 1.107540 8.410838 4.416127 5 7 0 1.139987 11.152629 5.064388 6 7 0 2.168745 10.875922 5.890116 7 7 0 2.738530 12.508538 4.434587 8 7 0 -0.478881 7.355818 6.488333 9 7 0 3.707009 4.241678 12.056716 10 6 0 3.100285 11.713525 5.476455 11 6 0 1.500075 12.121397 4.200876 12 6 0 -0.086700 10.387085 5.130330 13 6 0 -0.047049 9.169790 4.171172 14 6 0 -1.327771 8.298338 4.357739 15 6 0 -1.293606 7.068918 3.440059 16 6 0 -1.457886 7.852548 5.790808 17 6 0 -2.195275 7.250128 8.027588 18 6 0 -0.874476 7.014118 7.766722 19 6 0 2.936080 4.713994 11.333920 20 6 0 0.108861 6.431824 8.698280 21 6 0 -0.140715 6.388282 10.075658 22 6 0 0.780879 5.823534 10.942997 23 6 0 1.975858 5.299554 10.436796 24 6 0 2.241286 5.346987 9.064424 25 6 0 1.310567 5.910795 8.204373 26 6 0 0.048636 9.668732 2.734310 27 6 0 1.163737 9.371494 1.952154 28 6 0 1.248236 9.869670 0.660843 29 6 0 0.260975 10.664942 0.101222 30 6 0 -0.856146 10.968316 0.872962 31 6 0 -0.940070 10.468425 2.161391 32 1 0 4.072584 11.757370 5.945547 33 1 0 0.833764 12.504636 3.439949 34 1 0 1.010898 8.011560 5.298144 35 1 0 -2.196967 8.913813 4.110618 36 1 0 -2.752098 7.042085 8.928920 37 1 0 -1.053390 6.815268 10.477743 38 1 0 0.587731 5.792795 12.009293 39 1 0 3.170512 4.941072 8.680814 40 1 0 1.505602 5.946010 7.138824 41 1 0 1.961101 8.762105 2.357484 42 1 0 0.371485 11.034066 -0.911214 43 1 0 -1.661410 11.585867 0.492829 44 1 0 -0.929918 11.037475 4.890374 45 1 0 -0.180555 10.044677 6.162651 46 1 0 -0.400358 6.477150 3.649383 47 1 0 -2.176671 6.447450 3.604253 48 1 0 -1.273982 7.375093 2.391697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812491 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668729 4.225583 4.795385 0.000000 5 N 5.451271 3.862154 5.505894 2.817572 0.000000 6 N 5.964333 5.162253 6.106673 3.061933 1.347863 7 N 7.638929 5.300534 5.396070 4.410398 2.188717 8 N 2.556078 5.210592 7.473495 2.814932 4.366249 9 N 9.345680 12.642523 13.320333 9.083927 10.160880 10 C 7.241105 5.820614 5.998613 4.000383 2.080186 11 C 6.592629 3.995537 5.046119 3.737467 1.346785 12 C 4.075188 2.993285 5.795370 2.416991 1.447469 13 C 4.023024 2.865488 4.881450 1.403242 2.477607 14 C 2.840746 2.976825 5.885195 2.438607 3.838770 15 C 3.721643 3.835010 5.633528 2.918725 5.023695 16 C 1.736111 4.167578 7.189662 2.963587 4.262295 17 C 1.717803 6.239783 9.565122 5.029760 5.927397 18 C 2.540270 6.274444 8.847240 4.135904 5.337410 19 C 8.191179 11.527688 12.412879 8.053948 9.164551 20 C 3.985440 7.569798 9.577515 4.821897 6.046023 21 C 4.698978 8.635150 10.919518 6.138335 7.032212 22 C 6.073635 9.869583 11.738885 7.028576 7.942685 23 C 6.757474 10.156298 11.350371 6.832461 7.988737 24 C 6.293041 9.274044 10.067084 5.681482 7.135729 25 C 4.977015 7.951046 9.107979 4.543374 6.112726 26 C 5.237064 2.371049 3.619214 2.352039 2.970229 27 C 6.417507 3.622820 2.345904 2.645218 3.585945 28 C 7.574558 4.074608 1.341414 4.031147 4.587909 29 C 7.795018 3.615845 2.347386 4.941261 5.063943 30 C 6.858610 2.344686 3.605920 4.790696 4.646135 31 C 5.538892 1.354749 4.061480 3.675623 3.636229 32 H 8.038729 6.894536 6.636438 4.725451 3.121263 33 H 6.754540 3.384349 4.815606 4.217470 2.135532 34 H 4.199119 4.773209 5.746700 0.972994 3.152399 35 H 2.829164 2.244250 6.199512 3.356499 4.130040 36 H 2.454820 7.142166 10.642653 6.093898 6.854159 37 H 4.420246 8.619941 11.417847 6.630132 7.275163 38 H 6.774907 10.722390 12.778843 8.048634 8.790023 39 H 7.120350 9.737206 9.938525 5.872196 7.468936 40 H 4.915379 7.350868 8.113809 3.694173 5.616568 41 H 6.586026 4.512588 2.588241 2.256095 3.703534 42 H 8.827701 4.507116 2.584710 5.983616 6.025983 43 H 7.277510 2.555261 4.507296 5.756748 5.379095 44 H 4.107129 2.295194 6.117089 3.357882 2.080395 45 H 3.526761 3.831800 6.739166 2.716425 2.043910 46 H 4.207713 4.675074 5.557530 2.569203 5.122012 47 H 3.480692 4.404618 6.602543 3.911531 5.938932 48 H 4.616647 3.535903 4.887644 3.292830 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445101 6.412499 0.000000 9 N 9.187296 11.286088 7.630625 0.000000 10 C 1.319266 1.359560 5.729218 9.974790 0.000000 11 C 2.202693 1.318435 5.644420 11.343489 2.086656 12 C 2.429664 3.600909 3.344632 10.006652 3.469312 13 C 3.282590 4.356154 2.974258 10.028013 4.252066 14 C 4.606272 5.853759 2.479595 10.053842 5.702869 15 C 5.699467 6.843732 3.168290 10.355975 6.710108 16 C 4.722616 6.413072 1.300666 8.886851 5.981880 17 C 6.062989 8.056238 2.307917 7.753812 7.380593 18 C 5.262735 7.371946 1.381134 6.861521 6.567228 19 C 8.257915 10.411279 6.490062 1.157518 9.128542 20 C 5.646142 7.875322 2.466389 5.387253 6.872055 21 C 6.556773 8.807341 3.730868 4.830888 7.746932 22 C 7.279039 9.533157 4.876363 3.507831 8.363894 23 C 7.197596 9.411569 5.083731 2.596176 8.185862 24 C 6.375784 8.542275 4.250995 3.510536 7.358275 25 C 5.544794 7.731790 2.869671 4.834194 6.657049 26 C 3.988895 4.265088 4.440781 11.390517 4.584005 27 C 4.333692 4.299243 5.228582 11.614018 4.653603 28 C 5.404181 4.840015 6.577388 12.945493 5.479051 29 C 6.098802 5.321201 7.231381 14.002403 6.168820 30 C 5.859209 5.289532 6.687665 13.825570 6.115622 31 C 4.871773 4.781379 5.350088 12.581144 5.372560 32 H 2.098720 2.151035 6.354850 9.693589 1.080432 33 H 3.230820 2.148826 6.125848 12.279278 3.148068 34 H 3.145729 4.894206 2.016430 8.195079 4.254630 35 H 5.106459 6.114421 3.321550 10.946517 6.145306 36 H 6.938828 8.957016 3.349986 7.703600 8.245742 37 H 6.922238 9.127525 4.066650 5.637191 8.139952 38 H 8.110617 10.349073 5.836240 3.483979 9.167657 39 H 6.634303 8.688130 4.894491 3.489082 7.492594 40 H 5.128651 7.204150 2.519697 5.651248 6.210532 41 H 4.121993 4.353678 4.999507 10.842397 4.442589 42 H 7.036564 6.029474 8.306980 15.014308 6.979278 43 H 6.656185 5.978984 7.432210 14.713276 6.893951 44 H 3.259953 3.978603 4.038751 10.910564 4.128326 45 H 2.506882 4.192598 2.724891 9.139363 3.744307 46 H 5.565103 6.844473 2.972854 9.620346 6.558378 47 H 6.612047 7.847639 3.467786 10.532201 7.686543 48 H 6.028856 6.828316 4.173127 11.315527 6.889988 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332635 1.550278 0.000000 14 C 4.757846 2.549513 1.560284 0.000000 15 C 5.823318 3.914571 2.549920 1.534528 0.000000 16 C 5.431435 2.956393 2.519685 1.506435 2.483361 17 C 7.213085 4.762425 4.813722 3.913962 4.678810 18 C 6.666187 4.352937 4.273119 3.670949 4.347262 19 C 10.383257 8.933403 8.947521 8.927208 9.260072 20 C 7.384671 5.330348 5.292965 4.938430 5.479205 21 C 8.371012 6.360000 6.527520 6.144266 6.769312 22 C 9.254000 7.440819 7.598718 7.344160 7.883435 23 C 9.254761 7.635162 7.637338 7.540663 7.923027 24 C 8.372343 6.804352 6.617721 6.603145 6.862506 25 C 7.391581 5.607073 5.360120 5.240018 5.551725 26 C 3.205161 2.505047 1.524031 2.531402 3.009772 27 C 3.568170 3.563119 2.535887 3.625757 3.681610 28 C 4.203038 4.693196 3.806574 4.771995 4.693529 29 C 4.523693 5.048763 4.346820 5.122779 5.147421 30 C 4.237497 4.365210 3.842853 4.415301 4.688994 31 C 3.584149 3.090219 2.554047 3.111838 3.649195 32 H 3.129567 4.454425 5.178354 6.606805 7.553479 33 H 1.081597 2.861584 3.525864 4.817418 5.837185 34 H 4.281828 2.622213 1.931532 2.536922 3.106733 35 H 4.895392 2.768315 2.165950 1.093334 2.160867 36 H 8.138476 5.720372 5.872018 4.950008 5.679394 37 H 8.606639 6.502860 6.806566 6.303113 7.046349 38 H 10.092321 8.299547 8.558223 8.276060 8.865646 39 H 8.626544 7.271481 6.969335 7.084827 7.205664 40 H 6.838638 5.127633 4.648704 4.614747 4.772562 41 H 3.859466 3.810869 2.736482 3.877213 3.825175 42 H 5.346912 6.093338 5.429672 6.175236 6.117883 43 H 4.902182 5.042142 4.687621 5.084947 5.405947 44 H 2.748665 1.091605 2.187455 2.818663 4.240888 45 H 3.314490 1.091668 2.179275 2.761070 4.184080 46 H 5.981080 4.192753 2.765394 2.163005 1.091741 47 H 6.787348 4.713556 3.502545 2.171211 1.092239 48 H 5.787566 4.240500 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026316 2.502251 3.721979 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538797 4.937616 3.764482 2.456426 2.420365 25 C 4.154520 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237273 5.764051 10.336346 6.786026 27 C 4.890334 7.259066 6.597025 10.623137 7.434019 28 C 6.140719 8.543342 7.946924 11.972652 8.815745 29 C 6.575365 8.973371 8.566076 12.990129 9.583936 30 C 5.852804 8.173546 7.947323 12.764370 9.096516 31 C 4.503733 6.807734 6.584548 11.501013 7.754052 32 H 6.771830 7.996011 7.091440 8.940657 7.186799 33 H 5.693867 7.604693 7.196168 11.288428 8.065642 34 H 2.522478 4.278923 3.262423 7.142189 3.856185 35 H 2.120274 4.255643 4.327230 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599954 2.934400 37 H 4.817357 2.737931 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772837 4.023322 2.683260 4.600321 2.149140 41 H 4.929957 7.191079 6.352623 9.895160 7.004763 42 H 7.641057 10.040349 9.644634 14.016553 10.657954 43 H 6.484417 8.709548 8.627263 13.634104 9.850251 44 H 3.351611 5.078114 4.946095 9.820979 6.065578 45 H 2.564229 3.917472 3.498408 8.054292 4.423334 46 H 2.756046 4.794570 4.179187 8.561112 5.074714 47 H 2.696660 4.495612 4.398065 9.428300 5.583280 48 H 3.437403 5.712063 5.401926 10.235694 6.524953 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043170 9.094189 9.062681 7.972173 6.755454 27 C 8.751711 9.673151 9.446130 8.242703 7.147604 28 C 10.133508 11.059491 10.815944 9.594842 8.519473 29 C 10.860043 11.885016 11.770824 10.608547 9.453286 30 C 10.304278 11.426033 11.472664 10.406415 9.166392 31 C 8.939919 10.082325 10.183427 9.165262 7.896518 32 H 7.977268 8.427351 8.140698 7.360303 6.849341 33 H 9.077005 10.046673 10.108088 9.211286 8.148976 34 H 5.175507 6.058443 5.889980 4.774796 3.598498 35 H 6.796188 8.068382 8.396181 7.547220 6.170878 36 H 2.926053 4.245386 5.259627 5.274998 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344032 9.150910 8.790038 7.531573 6.537529 42 H 11.939723 12.955290 12.815458 11.634104 10.498748 43 H 11.007179 12.180938 12.313810 11.297207 10.025317 44 H 7.008923 8.169838 8.492942 7.736982 6.502708 45 H 5.355598 6.449349 6.740521 6.029419 4.845725 46 H 6.432132 7.417503 7.287119 6.130108 4.898567 47 H 6.784371 7.936847 8.077425 7.109348 5.797407 48 H 7.829518 8.930539 8.921488 7.809969 6.527731 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555773 5.486436 6.282391 7.062428 7.116607 33 H 3.026005 3.484106 3.852046 3.854823 3.435912 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020294 4.968303 5.018285 4.062167 36 H 7.288112 8.332777 9.610360 10.006595 9.160152 37 H 8.325712 9.172546 10.535577 11.145390 10.466065 38 H 10.066718 10.690412 12.076609 12.870382 12.364815 39 H 8.213270 8.302449 9.607610 10.716226 10.653835 40 H 5.948206 6.225139 7.577967 8.564184 8.370331 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973918 4.898680 4.949039 4.018685 45 H 3.456499 4.470859 5.686999 6.109059 5.412055 46 H 3.350396 3.701919 4.812320 5.528508 5.299701 47 H 4.010667 4.736854 5.666149 6.000048 5.444444 48 H 2.669734 3.181397 3.947195 4.292489 3.923314 31 32 33 34 35 31 C 0.000000 32 H 6.411546 0.000000 33 H 2.987868 4.162497 0.000000 34 H 4.436404 4.880998 4.865387 0.000000 35 H 2.792149 7.124609 4.746487 3.537608 0.000000 36 H 7.798891 8.815369 8.533855 5.318135 5.198804 37 H 9.084057 8.440425 9.244501 5.702687 6.800877 38 H 11.008036 9.191810 10.887745 7.081067 8.937805 39 H 9.484271 7.399820 9.493922 5.053147 8.091921 40 H 7.156004 6.464148 7.559670 2.810575 5.629112 41 H 3.371464 5.128759 4.055755 3.180202 4.515088 42 H 3.388367 7.825373 4.616156 6.935453 6.025879 43 H 2.133800 7.914558 3.969325 6.558044 4.529359 44 H 2.787700 5.163009 2.714197 3.617900 2.592948 45 H 4.094692 4.590169 3.807013 2.510079 3.091214 46 H 4.293680 7.291111 6.156095 2.657907 3.062331 47 H 4.447389 8.528194 6.766034 3.933993 2.517888 48 H 3.119814 7.773028 5.643902 3.751426 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309959 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289128 4.958116 4.298251 0.000000 40 H 4.746982 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877834 10.191190 7.486487 5.567682 42 H 11.068917 12.228526 13.944790 11.703253 9.590497 43 H 9.643816 11.082725 13.086147 11.599304 9.274006 44 H 5.966015 7.004353 8.971562 8.267230 6.075385 45 H 4.825001 5.459939 7.269937 6.604361 4.538183 46 H 5.807181 6.867844 8.445872 6.358141 4.011358 47 H 5.388579 6.974376 8.872158 7.525491 5.128720 48 H 6.710515 8.108404 9.923094 8.076570 5.683624 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945762 4.491572 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530795 6.493093 6.136210 4.755740 4.369448 47 H 4.902368 6.922397 6.029077 4.927153 4.844576 48 H 3.520047 5.196620 4.635343 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217087095 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000005 -0.000011 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2268 254. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 12. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000014 -0.000004316 -0.000002143 2 9 -0.000001075 -0.000001873 -0.000000602 3 9 0.000002081 0.000004334 0.000001440 4 8 0.000000836 0.000001129 0.000000454 5 7 -0.000002713 0.000001388 0.000001327 6 7 -0.000002952 0.000001928 0.000001871 7 7 -0.000004160 0.000003319 0.000002877 8 7 0.000000703 -0.000001357 -0.000000875 9 7 0.000001182 0.000001552 0.000000366 10 6 -0.000003729 0.000003166 0.000002845 11 6 -0.000003621 0.000001638 0.000002001 12 6 -0.000002160 -0.000000580 0.000000419 13 6 -0.000000192 0.000000232 0.000000025 14 6 0.000001006 -0.000001617 -0.000001031 15 6 0.000002878 -0.000001177 -0.000001439 16 6 0.000000617 -0.000002249 -0.000001224 17 6 0.000000063 -0.000003839 -0.000001948 18 6 0.000000455 -0.000002290 -0.000001250 19 6 0.000001135 0.000000906 0.000000184 20 6 0.000000627 -0.000001426 -0.000000932 21 6 -0.000000161 -0.000002257 -0.000001127 22 6 0.000000058 -0.000001468 -0.000000739 23 6 0.000000852 0.000000145 -0.000000292 24 6 0.000001594 0.000000933 -0.000000037 25 6 0.000001471 0.000000173 -0.000000339 26 6 0.000000219 0.000000670 0.000000186 27 6 0.000001137 0.000002212 0.000000744 28 6 0.000001051 0.000002796 0.000001253 29 6 0.000000629 0.000001921 0.000000614 30 6 -0.000000218 0.000000266 0.000000226 31 6 -0.000000530 -0.000000283 0.000000096 32 1 -0.000004026 0.000004244 0.000003352 33 1 -0.000003450 0.000001322 0.000001763 34 1 0.000000705 0.000000899 0.000000185 35 1 0.000000320 -0.000002442 -0.000001298 36 1 -0.000000276 -0.000004880 -0.000002292 37 1 -0.000000901 -0.000003439 -0.000001412 38 1 -0.000000575 -0.000002069 -0.000000851 39 1 0.000002317 0.000002137 0.000000334 40 1 0.000002046 0.000000737 -0.000000252 41 1 0.000001496 0.000003067 0.000001014 42 1 0.000000726 0.000002367 0.000000936 43 1 -0.000000730 -0.000000542 -0.000000050 44 1 -0.000002606 -0.000001269 0.000000170 45 1 -0.000002169 -0.000000832 0.000000229 46 1 0.000003425 -0.000000182 -0.000001203 47 1 0.000003481 -0.000002303 -0.000002209 48 1 0.000003123 -0.000000790 -0.000001364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004880 RMS 0.000001851 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 0.000000057 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 19 22 DE= -4.82D-11 DEPred=-2.82D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 8.45D-05 DXMaxT set to 1.82D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00156 0.00271 0.00316 0.00407 0.00701 Eigenvalues --- 0.00984 0.01111 0.01188 0.01326 0.01629 Eigenvalues --- 0.01675 0.01797 0.01888 0.02092 0.02100 Eigenvalues --- 0.02150 0.02159 0.02185 0.02190 0.02203 Eigenvalues --- 0.02208 0.02213 0.02223 0.02233 0.02235 Eigenvalues --- 0.02244 0.02264 0.02269 0.02295 0.02382 Eigenvalues --- 0.02474 0.02490 0.02872 0.03507 0.04553 Eigenvalues --- 0.04748 0.04991 0.05394 0.05431 0.05558 Eigenvalues --- 0.05667 0.05909 0.06538 0.06839 0.07083 Eigenvalues --- 0.07395 0.08256 0.08496 0.09449 0.12712 Eigenvalues --- 0.14998 0.15550 0.15847 0.15977 0.15994 Eigenvalues --- 0.15999 0.16000 0.16002 0.16003 0.16006 Eigenvalues --- 0.16018 0.16026 0.16185 0.16801 0.17100 Eigenvalues --- 0.18854 0.19446 0.20780 0.22008 0.22151 Eigenvalues --- 0.22693 0.22919 0.23277 0.23565 0.24029 Eigenvalues --- 0.24534 0.24656 0.24785 0.24959 0.25006 Eigenvalues --- 0.25107 0.25192 0.25915 0.25992 0.26244 Eigenvalues --- 0.28539 0.29028 0.29546 0.30563 0.31242 Eigenvalues --- 0.33229 0.33311 0.34459 0.34556 0.34617 Eigenvalues --- 0.34700 0.34755 0.34982 0.35386 0.35428 Eigenvalues --- 0.35494 0.35506 0.35542 0.35566 0.35600 Eigenvalues --- 0.35641 0.35863 0.36100 0.36334 0.36443 Eigenvalues --- 0.38522 0.39968 0.40153 0.42050 0.42526 Eigenvalues --- 0.43017 0.43440 0.45803 0.46005 0.46595 Eigenvalues --- 0.46901 0.46940 0.47144 0.47397 0.47707 Eigenvalues --- 0.48083 0.49272 0.49648 0.50813 0.52393 Eigenvalues --- 0.53010 0.53653 0.54220 0.55999 0.60041 Eigenvalues --- 0.65131 0.68208 1.29942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-4.93385083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56253400D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85650 -0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.403292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963330 7.934040 6.651652 2 9 0 -2.033487 10.791874 2.892928 3 9 0 2.330450 9.570827 -0.073266 4 8 0 1.107549 8.410846 4.416132 5 7 0 1.139969 11.152644 5.064385 6 7 0 2.168734 10.875947 5.890108 7 7 0 2.738490 12.508584 4.434591 8 7 0 -0.478878 7.355804 6.488330 9 7 0 3.706989 4.241618 12.056704 10 6 0 3.100260 11.713568 5.476452 11 6 0 1.500040 12.121424 4.200879 12 6 0 -0.086708 10.387085 5.130327 13 6 0 -0.047044 9.169790 4.171171 14 6 0 -1.327761 8.298328 4.357737 15 6 0 -1.293582 7.068903 3.440066 16 6 0 -1.457878 7.852549 5.790809 17 6 0 -2.195258 7.250176 8.027604 18 6 0 -0.874468 7.014130 7.766727 19 6 0 2.936065 4.713947 11.333911 20 6 0 0.108864 6.431822 8.698282 21 6 0 -0.140693 6.388314 10.075663 22 6 0 0.780895 5.823553 10.943000 23 6 0 1.975849 5.299523 10.436790 24 6 0 2.241258 5.346921 9.064414 25 6 0 1.310545 5.910745 8.204366 26 6 0 0.048641 9.668729 2.734308 27 6 0 1.163748 9.371500 1.952157 28 6 0 1.248248 9.869675 0.660846 29 6 0 0.260981 10.664936 0.101220 30 6 0 -0.856145 10.968302 0.872955 31 6 0 -0.940070 10.468413 2.161385 32 1 0 4.072559 11.757425 5.945541 33 1 0 0.833722 12.504659 3.439957 34 1 0 1.010905 8.011564 5.298147 35 1 0 -2.196960 8.913795 4.110608 36 1 0 -2.752077 7.042157 8.928944 37 1 0 -1.053348 6.815338 10.477754 38 1 0 0.587763 5.792840 12.009299 39 1 0 3.170465 4.940968 8.680798 40 1 0 1.505566 5.945934 7.138814 41 1 0 1.961116 8.762119 2.357491 42 1 0 0.371492 11.034060 -0.911216 43 1 0 -1.661413 11.585845 0.492819 44 1 0 -0.929933 11.037466 4.890369 45 1 0 -0.180561 10.044678 6.162648 46 1 0 -0.400332 6.477141 3.649398 47 1 0 -2.176644 6.447430 3.604258 48 1 0 -1.273953 7.375071 2.391701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812466 0.000000 3 F 8.713650 5.416014 0.000000 4 O 4.668721 4.225583 4.795387 0.000000 5 N 5.451229 3.862150 5.505892 2.817577 0.000000 6 N 5.964298 5.162249 6.106661 3.061934 1.347864 7 N 7.638885 5.300526 5.396080 4.410415 2.188717 8 N 2.556078 5.210595 7.473499 2.814937 4.366266 9 N 9.345679 12.642535 13.320342 9.083936 10.160925 10 C 7.241067 5.820608 5.998609 4.000393 2.080186 11 C 6.592583 3.995530 5.046132 3.737483 1.346784 12 C 4.075146 2.993285 5.795369 2.416992 1.447469 13 C 4.023007 2.865487 4.881450 1.403242 2.477609 14 C 2.840747 2.976824 5.885197 2.438607 3.838771 15 C 3.721668 3.835014 5.633536 2.918723 5.023697 16 C 1.736110 4.167573 7.189665 2.963587 4.262291 17 C 1.717803 6.239766 9.565121 5.029753 5.927366 18 C 2.540270 6.274439 8.847242 4.135903 5.337407 19 C 8.191179 11.527698 12.412886 8.053955 9.164591 20 C 3.985440 7.569799 9.577518 4.821900 6.046036 21 C 4.698979 8.635143 10.919510 6.138325 7.032201 22 C 6.073635 9.869580 11.738880 7.028570 7.942686 23 C 6.757473 10.156306 11.350377 6.832467 7.988771 24 C 6.293039 9.274060 10.067101 5.681501 7.135790 25 C 4.977013 7.951060 9.107997 4.543395 6.112781 26 C 5.237051 2.371049 3.619214 2.352039 2.970228 27 C 6.417501 3.622820 2.345904 2.645219 3.585945 28 C 7.574552 4.074608 1.341414 4.031148 4.587907 29 C 7.795008 3.615845 2.347386 4.941262 5.063940 30 C 6.858594 2.344686 3.605920 4.790697 4.646131 31 C 5.538874 1.354749 4.061480 3.675624 3.636226 32 H 8.038694 6.894530 6.636429 4.725460 3.121263 33 H 6.754491 3.384341 4.815631 4.217488 2.135532 34 H 4.199111 4.773209 5.746701 0.972994 3.152410 35 H 2.829160 2.244248 6.199511 3.356498 4.130040 36 H 2.454820 7.142145 10.642652 6.093890 6.854119 37 H 4.420247 8.619924 11.417829 6.630112 7.275124 38 H 6.774908 10.722383 12.778831 8.048622 8.790009 39 H 7.120348 9.737230 9.938554 5.872227 7.469021 40 H 4.915376 7.350889 8.113839 3.694212 5.616649 41 H 6.586023 4.512588 2.588242 2.256096 3.703534 42 H 8.827692 4.507116 2.584710 5.983617 6.025979 43 H 7.277493 2.555261 4.507296 5.756749 5.379091 44 H 4.107076 2.295194 6.117091 3.357882 2.080395 45 H 3.526716 3.831802 6.739164 2.716424 2.043911 46 H 4.207737 4.675079 5.557543 2.569202 5.122016 47 H 3.480732 4.404620 6.602551 3.911530 5.938934 48 H 4.616668 3.535911 4.887650 3.292826 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445123 6.412522 0.000000 9 N 9.187353 11.286157 7.630624 0.000000 10 C 1.319266 1.359560 5.729243 9.974862 0.000000 11 C 2.202693 1.318435 5.644438 11.343542 2.086656 12 C 2.429665 3.600909 3.344643 10.006678 3.469312 13 C 3.282589 4.356161 2.974265 10.028025 4.252069 14 C 4.606273 5.853764 2.479593 10.053840 5.702872 15 C 5.699467 6.843742 3.168276 10.355950 6.710114 16 C 4.722616 6.413071 1.300666 8.886851 5.981882 17 C 6.062963 8.056206 2.307917 7.753811 7.380566 18 C 5.262738 7.371948 1.381134 6.861521 6.567233 19 C 8.257968 10.411341 6.490061 1.157518 9.128608 20 C 5.646163 7.875343 2.466388 5.387253 6.872080 21 C 6.556765 8.807332 3.730867 4.830888 7.746925 22 C 7.279046 9.533164 4.876362 3.507831 8.363904 23 C 7.197641 9.411619 5.083730 2.596176 8.185917 24 C 6.375861 8.542360 4.250995 3.510536 7.358366 25 C 5.544864 7.731863 2.869671 4.834194 6.657128 26 C 3.988889 4.265093 4.440786 11.390527 4.584004 27 C 4.333683 4.299253 5.228586 11.614027 4.653602 28 C 5.404170 4.840022 6.577392 12.945502 5.479046 29 C 6.098792 5.321202 7.231385 14.002414 6.168813 30 C 5.859201 5.289528 6.687668 13.825582 6.115614 31 C 4.871767 4.781376 5.350092 12.581155 5.372554 32 H 2.098721 2.151035 6.354877 9.693674 1.080432 33 H 3.230820 2.148826 6.125864 12.279326 3.148068 34 H 3.145739 4.894228 2.016435 8.195088 4.254648 35 H 5.106460 6.114420 3.321551 10.946519 6.145307 36 H 6.938793 8.956972 3.349986 7.703599 8.245704 37 H 6.922200 9.127481 4.066648 5.637191 8.139910 38 H 8.110607 10.349060 5.836238 3.483979 9.167647 39 H 6.634410 8.688250 4.894492 3.489082 7.492721 40 H 5.128751 7.204256 2.519698 5.651248 6.210644 41 H 4.121984 4.353694 4.999512 10.842405 4.442591 42 H 7.036553 6.029473 8.306984 15.014319 6.979270 43 H 6.656178 5.978976 7.432213 14.713288 6.893942 44 H 3.259954 3.978599 4.038758 10.910589 4.128324 45 H 2.506885 4.192597 2.724905 9.139390 3.744308 46 H 5.565103 6.844489 2.972836 9.620314 6.558387 47 H 6.612048 7.847648 3.467770 10.532169 7.686549 48 H 6.028853 6.828327 4.173115 11.315502 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332642 1.550278 0.000000 14 C 4.757849 2.549512 1.560284 0.000000 15 C 5.823327 3.914570 2.549921 1.534528 0.000000 16 C 5.431432 2.956386 2.519683 1.506434 2.483362 17 C 7.213051 4.762394 4.813711 3.913962 4.678823 18 C 6.666185 4.352930 4.273116 3.670947 4.347258 19 C 10.383305 8.933427 8.947531 8.927206 9.260050 20 C 7.384685 5.330353 5.292968 4.938428 5.479194 21 C 8.371000 6.359987 6.527511 6.144263 6.769306 22 C 9.254002 7.440815 7.598714 7.344156 7.883424 23 C 9.254800 7.635181 7.637346 7.540661 7.923007 24 C 8.372411 6.804390 6.617740 6.603144 6.862478 25 C 7.391641 5.607108 5.360139 5.240017 5.551700 26 C 3.205168 2.505047 1.524031 2.531403 3.009777 27 C 3.568183 3.563119 2.535888 3.625759 3.681616 28 C 4.203048 4.693195 3.806574 4.771997 4.693537 29 C 4.523697 5.048763 4.346820 5.122780 5.147428 30 C 4.237496 4.365210 3.842853 4.415301 4.689000 31 C 3.584149 3.090219 2.554047 3.111838 3.649201 32 H 3.129568 4.454426 5.178357 6.606809 7.553484 33 H 1.081597 2.861584 3.525873 4.817421 5.837197 34 H 4.281846 2.622217 1.931533 2.536920 3.106724 35 H 4.895390 2.768316 2.165950 1.093334 2.160867 36 H 8.138431 5.720335 5.872004 4.950008 5.679411 37 H 8.606596 6.502826 6.806547 6.303108 7.046351 38 H 10.092306 8.299534 8.558214 8.276056 8.865639 39 H 8.626641 7.271535 6.969364 7.084826 7.205629 40 H 6.838726 5.127688 4.648736 4.614747 4.772528 41 H 3.859482 3.810868 2.736483 3.877215 3.825181 42 H 5.346915 6.093338 5.429672 6.175237 6.117891 43 H 4.902178 5.042142 4.687620 5.084947 5.405954 44 H 2.748660 1.091606 2.187454 2.818659 4.240886 45 H 3.314488 1.091668 2.179275 2.761071 4.184079 46 H 5.981094 4.192753 2.765396 2.163005 1.091741 47 H 6.787354 4.713555 3.502546 2.171211 1.092239 48 H 5.787576 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595350 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026317 2.502250 3.721979 1.400482 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316135 5.196861 4.265375 1.438658 2.791083 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154519 3.757124 2.486618 3.724069 1.399826 26 C 3.861387 6.237264 5.764050 10.336356 6.786028 27 C 4.890335 7.259062 6.597025 10.623145 7.434022 28 C 6.140719 8.543338 7.946924 11.972659 8.815748 29 C 6.575365 8.973364 8.566075 12.990139 9.583938 30 C 5.852801 8.173535 7.947321 12.764380 9.096518 31 C 4.503730 6.807721 6.584545 11.501023 7.754054 32 H 6.771834 7.995987 7.091449 8.940734 7.186829 33 H 5.693862 7.604657 7.196163 11.288470 8.065653 34 H 2.522477 4.278917 3.262422 7.142196 3.856187 35 H 2.120273 4.255641 4.327230 9.806262 5.702961 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817355 2.737934 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184731 5.877933 4.636271 2.673106 3.405342 40 H 3.772837 4.023319 2.683259 4.600322 2.149140 41 H 4.929960 7.191077 6.352624 9.895168 7.004766 42 H 7.641057 10.040343 9.644633 14.016561 10.657956 43 H 6.484414 8.709535 8.627260 13.634114 9.850252 44 H 3.351599 5.078076 4.946084 9.821001 6.065580 45 H 2.564222 3.917436 3.498400 8.054316 4.423340 46 H 2.756046 4.794583 4.179182 8.561082 5.074698 47 H 2.696663 4.495635 4.398063 9.428271 5.583267 48 H 3.437404 5.712075 5.401923 10.235670 6.524942 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043163 9.094185 9.062689 7.972191 6.755471 27 C 8.751703 9.673146 9.446137 8.242722 7.147622 28 C 10.133500 11.059485 10.815950 9.594860 8.519490 29 C 10.860035 11.885012 11.770831 10.608564 9.453302 30 C 10.304271 11.426029 11.472671 10.406432 9.166407 31 C 8.939911 10.082321 10.183435 9.165279 7.896533 32 H 7.977265 8.427365 8.140762 7.360407 6.849429 33 H 9.076991 10.046673 10.108122 9.211346 8.149029 34 H 5.175498 6.058438 5.889987 4.774815 3.598519 35 H 6.796188 8.068382 8.396182 7.547222 6.170880 36 H 2.926056 4.245387 5.259625 5.274995 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393474 2.146624 1.083824 41 H 8.344024 9.150905 8.790044 7.531592 6.537548 42 H 11.939715 12.955286 12.815464 11.634121 10.498763 43 H 11.007172 12.180935 12.313817 11.297224 10.025331 44 H 7.008908 8.169833 8.492959 7.737015 6.502737 45 H 5.355583 6.449346 6.740541 6.029459 4.845763 46 H 6.432121 7.417486 7.287092 6.130073 4.898535 47 H 6.784370 7.936838 8.077400 7.109310 5.797372 48 H 7.829511 8.930527 8.921467 7.809942 6.527707 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555770 5.486432 6.282384 7.062418 7.116598 33 H 3.026019 3.484128 3.852068 3.854838 3.435918 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739863 4.020294 4.968302 5.018283 4.062165 36 H 7.288101 8.332771 9.610354 10.006586 9.160138 37 H 8.325694 9.172528 10.535559 11.145373 10.466048 38 H 10.066709 10.690400 12.076598 12.870371 12.364806 39 H 8.213297 8.302477 9.607638 10.716253 10.653861 40 H 5.948235 6.225171 7.577996 8.564211 8.370355 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973919 4.898681 4.949041 4.018687 45 H 3.456499 4.470858 5.686999 6.109059 5.412056 46 H 3.350403 3.701930 4.812333 5.528520 5.299711 47 H 4.010670 4.736860 5.666155 6.000054 5.444448 48 H 2.669739 3.181401 3.947202 4.292498 3.923323 31 32 33 34 35 31 C 0.000000 32 H 6.411540 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.881017 4.865405 0.000000 35 H 2.792146 7.124611 4.746484 3.537607 0.000000 36 H 7.798875 8.815333 8.533807 5.318127 5.198802 37 H 9.084040 8.440385 9.244458 5.702669 6.800876 38 H 11.008027 9.191803 10.887729 7.081056 8.937805 39 H 9.484297 7.399965 9.494009 5.053176 8.091924 40 H 7.156029 6.464270 7.559748 2.810618 5.629114 41 H 3.371464 5.128758 4.055780 3.180203 4.515088 42 H 3.388367 7.825361 4.616170 6.935454 6.025877 43 H 2.133800 7.914547 3.969325 6.558044 4.529356 44 H 2.787701 5.163009 2.714191 3.617903 2.592945 45 H 4.094693 4.590171 3.807010 2.510082 3.091219 46 H 4.293688 7.291120 6.156113 2.657896 3.062331 47 H 4.447392 8.528200 6.766042 3.933986 2.517887 48 H 3.119822 7.773030 5.643918 3.751416 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309965 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289124 4.958116 4.298251 0.000000 40 H 4.746977 4.295629 4.958571 2.481846 0.000000 41 H 8.267796 8.877816 10.191178 7.486517 5.567717 42 H 11.068908 12.228509 13.944779 11.703279 9.590523 43 H 9.643799 11.082708 13.086138 11.599329 9.274028 44 H 5.965969 7.004318 8.971547 8.267279 6.075431 45 H 4.824958 5.459902 7.269922 6.604416 4.538241 46 H 5.807199 6.867842 8.445859 6.358097 4.011315 47 H 5.388609 6.974389 8.872156 7.525441 5.128670 48 H 6.710532 8.108404 9.923086 8.076537 5.683594 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945764 4.491574 0.000000 45 H 4.550930 7.164021 6.059298 1.779292 0.000000 46 H 3.530805 6.493106 6.136219 4.755739 4.369445 47 H 4.902374 6.922404 6.029082 4.927149 4.844575 48 H 3.520049 5.196629 4.635353 4.446890 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367502 0.0722975 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1213567857 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000014 0.000015 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2419 2183. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1480. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2768 371. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000064 -0.000004308 -0.000002095 2 9 -0.000001218 -0.000001833 -0.000000561 3 9 0.000001972 0.000004347 0.000001538 4 8 0.000000787 0.000001379 0.000000352 5 7 -0.000002865 0.000000919 0.000001468 6 7 -0.000003102 0.000002089 0.000001927 7 7 -0.000003836 0.000003156 0.000002844 8 7 0.000000792 -0.000001267 -0.000000957 9 7 0.000001209 0.000001588 0.000000382 10 6 -0.000003818 0.000003308 0.000002683 11 6 -0.000003509 0.000001805 0.000002086 12 6 -0.000001949 -0.000000308 0.000000389 13 6 -0.000000058 -0.000000015 -0.000000046 14 6 0.000000808 -0.000001578 -0.000001081 15 6 0.000002853 -0.000001110 -0.000001447 16 6 0.000000734 -0.000002268 -0.000001262 17 6 -0.000000063 -0.000003979 -0.000001955 18 6 0.000000445 -0.000002188 -0.000001224 19 6 0.000001071 0.000000903 0.000000116 20 6 0.000000580 -0.000001472 -0.000000879 21 6 -0.000000167 -0.000002221 -0.000000990 22 6 -0.000000044 -0.000001492 -0.000000715 23 6 0.000000949 0.000000094 -0.000000219 24 6 0.000001707 0.000000921 -0.000000016 25 6 0.000001457 0.000000146 -0.000000440 26 6 0.000000271 0.000000627 0.000000318 27 6 0.000000987 0.000002254 0.000000823 28 6 0.000001167 0.000002860 0.000000990 29 6 0.000000591 0.000001835 0.000000770 30 6 -0.000000207 0.000000275 0.000000197 31 6 -0.000000329 -0.000000295 -0.000000050 32 1 -0.000004116 0.000004195 0.000003302 33 1 -0.000003553 0.000001347 0.000001671 34 1 0.000000699 0.000000812 0.000000240 35 1 0.000000311 -0.000002487 -0.000001312 36 1 -0.000000269 -0.000004891 -0.000002344 37 1 -0.000000900 -0.000003478 -0.000001426 38 1 -0.000000597 -0.000002094 -0.000000841 39 1 0.000002362 0.000002182 0.000000320 40 1 0.000002077 0.000000791 -0.000000270 41 1 0.000001531 0.000003011 0.000001031 42 1 0.000000731 0.000002361 0.000000943 43 1 -0.000000719 -0.000000528 -0.000000044 44 1 -0.000002661 -0.000001268 0.000000222 45 1 -0.000002164 -0.000000898 0.000000267 46 1 0.000003465 -0.000000213 -0.000001153 47 1 0.000003537 -0.000002256 -0.000002207 48 1 0.000003115 -0.000000758 -0.000001346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004891 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000056 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 19 23 DE= 1.59D-11 DEPred=-1.40D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 9.62D-05 DXMaxT set to 9.11D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00188 0.00281 0.00323 0.00425 0.00698 Eigenvalues --- 0.00986 0.01054 0.01182 0.01359 0.01623 Eigenvalues --- 0.01666 0.01796 0.01884 0.02088 0.02100 Eigenvalues --- 0.02150 0.02160 0.02185 0.02191 0.02202 Eigenvalues --- 0.02208 0.02213 0.02223 0.02233 0.02235 Eigenvalues --- 0.02244 0.02264 0.02269 0.02296 0.02372 Eigenvalues --- 0.02460 0.02487 0.02898 0.03514 0.04535 Eigenvalues --- 0.04773 0.04977 0.05371 0.05487 0.05568 Eigenvalues --- 0.05667 0.05924 0.06534 0.06815 0.07188 Eigenvalues --- 0.07495 0.08254 0.08514 0.09404 0.12720 Eigenvalues --- 0.15326 0.15477 0.15866 0.15974 0.15979 Eigenvalues --- 0.15999 0.16000 0.16002 0.16002 0.16006 Eigenvalues --- 0.16012 0.16027 0.16188 0.16768 0.17190 Eigenvalues --- 0.18854 0.19524 0.20852 0.22017 0.22166 Eigenvalues --- 0.22751 0.22930 0.23274 0.23598 0.24063 Eigenvalues --- 0.24476 0.24595 0.24747 0.24963 0.25005 Eigenvalues --- 0.25118 0.25178 0.25957 0.26185 0.26223 Eigenvalues --- 0.28454 0.29046 0.29538 0.30589 0.31210 Eigenvalues --- 0.33194 0.33303 0.34430 0.34561 0.34626 Eigenvalues --- 0.34701 0.34716 0.34985 0.35382 0.35445 Eigenvalues --- 0.35484 0.35499 0.35543 0.35587 0.35601 Eigenvalues --- 0.35647 0.35871 0.36122 0.36304 0.36537 Eigenvalues --- 0.38416 0.39699 0.40030 0.42078 0.42523 Eigenvalues --- 0.42986 0.43545 0.45805 0.46057 0.46529 Eigenvalues --- 0.46873 0.46903 0.47080 0.47368 0.47726 Eigenvalues --- 0.48095 0.48984 0.49593 0.50614 0.52611 Eigenvalues --- 0.52932 0.53693 0.54156 0.56073 0.60097 Eigenvalues --- 0.65163 0.68887 1.29939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.29688716D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87923618D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 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R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 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0.00000 0.00000 0.00000 2.09327 A59 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 -0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 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0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10530 0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13848 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.434545D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963357 7.933973 6.651630 2 9 0 -2.033482 10.791899 2.892942 3 9 0 2.330430 9.570816 -0.073274 4 8 0 1.107535 8.410829 4.416121 5 7 0 1.139994 11.152616 5.064391 6 7 0 2.168749 10.875905 5.890120 7 7 0 2.738542 12.508523 4.434596 8 7 0 -0.478884 7.355816 6.488330 9 7 0 3.707020 4.241710 12.056723 10 6 0 3.100293 11.713507 5.476463 11 6 0 1.500086 12.121386 4.200882 12 6 0 -0.086697 10.387077 5.130331 13 6 0 -0.047052 9.169786 4.171169 14 6 0 -1.327777 8.298337 4.357737 15 6 0 -1.293619 7.068921 3.440052 16 6 0 -1.457890 7.852542 5.790804 17 6 0 -2.195280 7.250113 8.027581 18 6 0 -0.874479 7.014112 7.766718 19 6 0 2.936088 4.714019 11.333925 20 6 0 0.108861 6.431825 8.698278 21 6 0 -0.140718 6.388280 10.075655 22 6 0 0.780878 5.823540 10.942996 23 6 0 1.975863 5.299570 10.436798 24 6 0 2.241294 5.347006 9.064427 25 6 0 1.310572 5.910807 8.204374 26 6 0 0.048633 9.668731 2.734309 27 6 0 1.163733 9.371493 1.952153 28 6 0 1.248234 9.869673 0.660843 29 6 0 0.260976 10.664950 0.101225 30 6 0 -0.856144 10.968325 0.872967 31 6 0 -0.940070 10.468430 2.161394 32 1 0 4.072591 11.757349 5.945556 33 1 0 0.833777 12.504627 3.439954 34 1 0 1.010894 8.011551 5.298138 35 1 0 -2.196971 8.913816 4.110621 36 1 0 -2.752104 7.042066 8.928912 37 1 0 -1.053398 6.815258 10.477738 38 1 0 0.587728 5.792799 12.009291 39 1 0 3.170525 4.941099 8.680819 40 1 0 1.505610 5.946025 7.138826 41 1 0 1.961095 8.762100 2.357480 42 1 0 0.371487 11.034077 -0.911209 43 1 0 -1.661406 11.585880 0.492836 44 1 0 -0.929912 11.037473 4.890380 45 1 0 -0.180551 10.044666 6.162651 46 1 0 -0.400371 6.477150 3.649367 47 1 0 -2.176685 6.447454 3.604248 48 1 0 -1.274001 7.375101 2.391690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812498 0.000000 3 F 8.713654 5.416015 0.000000 4 O 4.668731 4.225584 4.795384 0.000000 5 N 5.451282 3.862157 5.505891 2.817571 0.000000 6 N 5.964342 5.162256 6.106674 3.061936 1.347863 7 N 7.638939 5.300538 5.396069 4.410400 2.188717 8 N 2.556078 5.210590 7.473494 2.814930 4.366241 9 N 9.345681 12.642516 13.320330 9.083924 10.160854 10 C 7.241114 5.820618 5.998616 4.000387 2.080186 11 C 6.592641 3.995541 5.046116 3.737467 1.346784 12 C 4.075199 2.993287 5.795368 2.416991 1.447469 13 C 4.023028 2.865488 4.881449 1.403242 2.477607 14 C 2.840745 2.976826 5.885196 2.438607 3.838771 15 C 3.721636 3.835008 5.633531 2.918727 5.023695 16 C 1.736111 4.167581 7.189663 2.963587 4.262296 17 C 1.717803 6.239787 9.565122 5.029761 5.927400 18 C 2.540271 6.274444 8.847240 4.135904 5.337405 19 C 8.191180 11.527681 12.412875 8.053944 9.164526 20 C 3.985440 7.569795 9.577513 4.821896 6.046010 21 C 4.698978 8.635147 10.919517 6.138336 7.032203 22 C 6.073635 9.869579 11.738884 7.028576 7.942671 23 C 6.757475 10.156293 11.350368 6.832458 7.988716 24 C 6.293042 9.274039 10.067080 5.681476 7.135703 25 C 4.977015 7.951042 9.107976 4.543368 6.112704 26 C 5.237067 2.371049 3.619214 2.352038 2.970230 27 C 6.417509 3.622820 2.345904 2.645217 3.585944 28 C 7.574560 4.074608 1.341414 4.031145 4.587907 29 C 7.795021 3.615845 2.347386 4.941260 5.063942 30 C 6.858615 2.344686 3.605920 4.790696 4.646135 31 C 5.538897 1.354749 4.061481 3.675623 3.636230 32 H 8.038738 6.894540 6.636442 4.725455 3.121263 33 H 6.754552 3.384352 4.815599 4.217467 2.135532 34 H 4.199122 4.773209 5.746699 0.972994 3.152395 35 H 2.829164 2.244251 6.199515 3.356499 4.130040 36 H 2.454819 7.142170 10.642654 6.093899 6.854164 37 H 4.420245 8.619940 11.417848 6.630135 7.275161 38 H 6.774907 10.722386 12.778842 8.048635 8.790010 39 H 7.120351 9.737200 9.938520 5.872189 7.468905 40 H 4.915380 7.350864 8.113804 3.694164 5.616543 41 H 6.586027 4.512588 2.588241 2.256094 3.703531 42 H 8.827705 4.507116 2.584710 5.983614 6.025981 43 H 7.277517 2.555261 4.507296 5.756748 5.379096 44 H 4.107142 2.295197 6.117088 3.357882 2.080396 45 H 3.526774 3.831802 6.739163 2.716424 2.043910 46 H 4.207709 4.675071 5.557526 2.569203 5.122011 47 H 3.480680 4.404618 6.602548 3.911531 5.938933 48 H 4.616638 3.535898 4.887652 3.292835 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445092 6.412491 0.000000 9 N 9.187264 11.286052 7.630625 0.000000 10 C 1.319265 1.359560 5.729210 9.974752 0.000000 11 C 2.202693 1.318435 5.644412 11.343459 2.086656 12 C 2.429664 3.600910 3.344625 10.006634 3.469312 13 C 3.282592 4.356156 2.974256 10.028008 4.252069 14 C 4.606273 5.853761 2.479596 10.053844 5.702871 15 C 5.699470 6.843735 3.168297 10.355990 6.710112 16 C 4.722616 6.413073 1.300666 8.886852 5.981880 17 C 6.062991 8.056241 2.307917 7.753813 7.380595 18 C 5.262728 7.371941 1.381135 6.861522 6.567221 19 C 8.257885 10.411247 6.490062 1.157518 9.128508 20 C 5.646127 7.875308 2.466389 5.387254 6.872039 21 C 6.556762 8.807330 3.730868 4.830888 7.746919 22 C 7.279021 9.533138 4.876363 3.507831 8.363874 23 C 7.197569 9.411541 5.083732 2.596176 8.185832 24 C 6.375753 8.542244 4.250995 3.510536 7.358240 25 C 5.544767 7.731765 2.869671 4.834194 6.657021 26 C 3.988898 4.265091 4.440780 11.390511 4.584010 27 C 4.333694 4.299245 5.228580 11.614014 4.653607 28 C 5.404182 4.840016 6.577387 12.945488 5.479054 29 C 6.098804 5.321202 7.231381 14.002398 6.168823 30 C 5.859210 5.289534 6.687665 13.825564 6.115625 31 C 4.871775 4.781382 5.350087 12.581137 5.372563 32 H 2.098721 2.151035 6.354842 9.693546 1.080432 33 H 3.230820 2.148826 6.125841 12.279252 3.148068 34 H 3.145727 4.894203 2.016428 8.195076 4.254628 35 H 5.106459 6.114422 3.321549 10.946516 6.145307 36 H 6.938831 8.957021 3.349986 7.703601 8.245745 37 H 6.922235 9.127521 4.066650 5.637191 8.139947 38 H 8.110602 10.349056 5.836240 3.483978 9.167639 39 H 6.634265 8.688091 4.894492 3.489083 7.492552 40 H 5.128620 7.204122 2.519697 5.651248 6.210500 41 H 4.121995 4.353679 4.999506 10.842393 4.442593 42 H 7.036565 6.029475 8.306980 15.014303 6.979281 43 H 6.656187 5.978987 7.432210 14.713270 6.893954 44 H 3.259952 3.978603 4.038746 10.910545 4.128325 45 H 2.506879 4.192597 2.724882 9.139342 3.744305 46 H 5.565106 6.844474 2.972866 9.620368 6.558381 47 H 6.612049 7.847642 3.467792 10.532218 7.686546 48 H 6.028862 6.828322 4.173134 11.315545 6.889995 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332636 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823319 3.914571 2.549920 1.534528 0.000000 16 C 5.431436 2.956394 2.519685 1.506435 2.483361 17 C 7.213089 4.762428 4.813724 3.913961 4.678808 18 C 6.666182 4.352934 4.273118 3.670949 4.347266 19 C 10.383230 8.933386 8.947516 8.927210 9.260087 20 C 7.384658 5.330339 5.292963 4.938431 5.479214 21 C 8.371003 6.359994 6.527518 6.144267 6.769319 22 C 9.253984 7.440809 7.598715 7.344160 7.883444 23 C 9.254738 7.635147 7.637333 7.540665 7.923041 24 C 8.372316 6.804335 6.617714 6.603147 6.862522 25 C 7.391559 5.607058 5.360114 5.240020 5.551739 26 C 3.205162 2.505047 1.524031 2.531403 3.009772 27 C 3.568169 3.563118 2.535887 3.625758 3.681611 28 C 4.203036 4.693194 3.806573 4.771997 4.693531 29 C 4.523692 5.048762 4.346820 5.122780 5.147422 30 C 4.237498 4.365209 3.842853 4.415303 4.688994 31 C 3.584151 3.090219 2.554047 3.111839 3.649195 32 H 3.129567 4.454426 5.178358 6.606807 7.553484 33 H 1.081597 2.861584 3.525862 4.817418 5.837184 34 H 4.281824 2.622210 1.931532 2.536923 3.106737 35 H 4.895393 2.768314 2.165950 1.093334 2.160867 36 H 8.138481 5.720377 5.872019 4.950007 5.679391 37 H 8.606637 6.502858 6.806566 6.303112 7.046352 38 H 10.092307 8.299538 8.558221 8.276060 8.865654 39 H 8.626512 7.271460 6.969328 7.084829 7.205682 40 H 6.838613 5.127616 4.648697 4.614750 4.772579 41 H 3.859464 3.810867 2.736482 3.877213 3.825177 42 H 5.346911 6.093337 5.429671 6.175238 6.117884 43 H 4.902184 5.042143 4.687621 5.084949 5.405947 44 H 2.748666 1.091605 2.187455 2.818664 4.240888 45 H 3.314490 1.091668 2.179275 2.761070 4.184080 46 H 5.981079 4.192753 2.765393 2.163005 1.091741 47 H 6.787349 4.713556 3.502545 2.171211 1.092239 48 H 5.787569 4.240501 2.809421 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026315 2.502250 3.721979 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420822 23 C 6.316137 5.196862 4.265375 1.438659 2.791084 24 C 5.538798 4.937616 3.764483 2.456426 2.420365 25 C 4.154520 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237274 5.764051 10.336342 6.786024 27 C 4.890334 7.259067 6.597024 10.623133 7.434017 28 C 6.140719 8.543343 7.946924 11.972647 8.815744 29 C 6.575367 8.973373 8.566076 12.990125 9.583935 30 C 5.852806 8.173549 7.947324 12.764365 9.096514 31 C 4.503735 6.807736 6.584548 11.501007 7.754050 32 H 6.771830 7.996012 7.091433 8.940618 7.186782 33 H 5.693868 7.604698 7.196164 11.288403 8.065631 34 H 2.522479 4.278925 3.262423 7.142185 3.856184 35 H 2.120273 4.255642 4.327229 9.806258 5.702959 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817356 2.737930 2.724185 4.589581 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877935 4.636272 2.673106 3.405342 40 H 3.772838 4.023322 2.683260 4.600322 2.149140 41 H 4.929957 7.191078 6.352622 9.895157 7.004761 42 H 7.641058 10.040351 9.644634 14.016548 10.657952 43 H 6.484420 8.709551 8.627264 13.634098 9.850249 44 H 3.351613 5.078118 4.946092 9.820962 6.065569 45 H 2.564230 3.917477 3.498403 8.054272 4.423323 46 H 2.756049 4.794573 4.179197 8.561134 5.074729 47 H 2.696658 4.495607 4.398068 9.428316 5.583288 48 H 3.437403 5.712061 5.401931 10.235710 6.524962 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043169 9.094186 9.062677 7.972168 6.755449 27 C 8.751711 9.673149 9.446127 8.242699 7.147600 28 C 10.133507 11.059489 10.815941 9.594838 8.519470 29 C 10.860042 11.885014 11.770820 10.608543 9.453282 30 C 10.304277 11.426030 11.472659 10.406411 9.166389 31 C 8.939917 10.082321 10.183422 9.165257 7.896514 32 H 7.977254 8.427329 8.140665 7.360265 6.849311 33 H 9.076996 10.046659 10.108067 9.211262 8.148957 34 H 5.175508 6.058442 5.889977 4.774790 3.598492 35 H 6.796185 8.068379 8.396179 7.547220 6.170878 36 H 2.926053 4.245386 5.259627 5.274998 4.279023 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084083 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395725 3.874526 3.393473 2.146624 1.083823 41 H 8.344032 9.150909 8.790035 7.531568 6.537524 42 H 11.939722 12.955288 12.815454 11.634100 10.498744 43 H 11.007177 12.180935 12.313805 11.297203 10.025314 44 H 7.008915 8.169827 8.492927 7.736965 6.502694 45 H 5.355590 6.449337 6.740503 6.029398 4.845706 46 H 6.432145 7.417519 7.287140 6.130130 4.898588 47 H 6.784376 7.936855 8.077439 7.109365 5.797423 48 H 7.829524 8.930549 8.921502 7.809986 6.527746 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555778 5.486441 6.282396 7.062432 7.116611 33 H 3.026003 3.484100 3.852040 3.854818 3.435911 34 H 3.200845 3.615027 5.001345 5.883095 5.640078 35 H 2.739866 4.020297 4.968306 5.018289 4.062171 36 H 7.288114 8.332778 9.610361 10.006597 9.160155 37 H 8.325712 9.172547 10.535577 11.145390 10.466065 38 H 10.066716 10.690410 12.076607 12.870379 12.364812 39 H 8.213263 8.302442 9.607604 10.716220 10.653829 40 H 5.948201 6.225134 7.577963 8.564181 8.370327 41 H 2.149766 1.082329 2.147898 3.406160 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734894 3.973917 4.898679 4.949039 4.018685 45 H 3.456499 4.470857 5.686998 6.109058 5.412055 46 H 3.350392 3.701916 4.812316 5.528504 5.299696 47 H 4.010668 4.736857 5.666153 6.000052 5.444447 48 H 2.669736 3.181403 3.947201 4.292492 3.923313 31 32 33 34 35 31 C 0.000000 32 H 6.411550 0.000000 33 H 2.987867 4.162497 0.000000 34 H 4.436404 4.880998 4.865382 0.000000 35 H 2.792151 7.124610 4.746488 3.537608 0.000000 36 H 7.798893 8.815371 8.533860 5.318136 5.198803 37 H 9.084057 8.440421 9.244499 5.702690 6.800874 38 H 11.008033 9.191791 10.887733 7.081067 8.937801 39 H 9.484265 7.399773 9.493893 5.053139 8.091922 40 H 7.156000 6.464114 7.559648 2.810565 5.629113 41 H 3.371465 5.128764 4.055750 3.180201 4.515090 42 H 3.388367 7.825377 4.616151 6.935452 6.025882 43 H 2.133801 7.914561 3.969325 6.558044 4.529362 44 H 2.787701 5.163008 2.714199 3.617899 2.592948 45 H 4.094693 4.590166 3.807013 2.510075 3.091213 46 H 4.293676 7.291116 6.156091 2.657913 3.062331 47 H 4.447391 8.528197 6.766034 3.933995 2.517890 48 H 3.119812 7.773037 5.643902 3.751433 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309958 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289128 4.958116 4.298251 0.000000 40 H 4.746983 4.295629 4.958570 2.481846 0.000000 41 H 8.267798 8.877835 10.191190 7.486480 5.567676 42 H 11.068919 12.228526 13.944787 11.703247 9.590494 43 H 9.643819 11.082725 13.086143 11.599299 9.274003 44 H 5.966021 7.004350 8.971552 8.267211 6.075370 45 H 4.825007 5.459937 7.269926 6.604337 4.538162 46 H 5.807183 6.867854 8.445888 6.358165 4.011382 47 H 5.388573 6.974376 8.872165 7.525512 5.128739 48 H 6.710512 8.108407 9.923103 8.076591 5.683643 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945762 4.491573 0.000000 45 H 4.550929 7.164020 6.059297 1.779293 0.000000 46 H 3.530792 6.493089 6.136205 4.755741 4.369450 47 H 4.902371 6.922401 6.029081 4.927154 4.844576 48 H 3.520055 5.196622 4.635341 4.446888 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367496 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219414866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000031 -0.000020 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1021. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3476 3336. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1021. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2585 2495. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000093 -0.000004274 -0.000002088 2 9 -0.000001131 -0.000001863 -0.000000488 3 9 0.000001990 0.000004351 0.000001518 4 8 0.000000802 0.000001076 0.000000582 5 7 -0.000002942 0.000001444 0.000001338 6 7 -0.000002850 0.000001827 0.000002012 7 7 -0.000004271 0.000003285 0.000002921 8 7 0.000000849 -0.000001366 -0.000000898 9 7 0.000001211 0.000001504 0.000000398 10 6 -0.000003676 0.000003217 0.000002718 11 6 -0.000003613 0.000001619 0.000001822 12 6 -0.000001944 -0.000000455 0.000000428 13 6 -0.000000157 0.000000022 0.000000206 14 6 0.000001100 -0.000001504 -0.000001028 15 6 0.000002774 -0.000001192 -0.000001519 16 6 0.000000496 -0.000002172 -0.000001189 17 6 0.000000008 -0.000003863 -0.000001825 18 6 0.000000399 -0.000002254 -0.000001366 19 6 0.000001021 0.000001010 0.000000037 20 6 0.000000523 -0.000001406 -0.000000912 21 6 -0.000000158 -0.000002218 -0.000000978 22 6 -0.000000075 -0.000001420 -0.000000733 23 6 0.000000968 0.000000060 -0.000000139 24 6 0.000001535 0.000000998 -0.000000210 25 6 0.000001672 0.000000037 -0.000000388 26 6 0.000000236 0.000000731 0.000000102 27 6 0.000001111 0.000002206 0.000000796 28 6 0.000001136 0.000002837 0.000000997 29 6 0.000000602 0.000001900 0.000000691 30 6 -0.000000200 0.000000256 0.000000229 31 6 -0.000000427 -0.000000328 -0.000000101 32 1 -0.000004046 0.000004214 0.000003394 33 1 -0.000003403 0.000001358 0.000001796 34 1 0.000000704 0.000000936 0.000000122 35 1 0.000000313 -0.000002482 -0.000001327 36 1 -0.000000284 -0.000004917 -0.000002294 37 1 -0.000000898 -0.000003441 -0.000001404 38 1 -0.000000599 -0.000002069 -0.000000837 39 1 0.000002360 0.000002119 0.000000314 40 1 0.000002060 0.000000737 -0.000000253 41 1 0.000001471 0.000003081 0.000001021 42 1 0.000000741 0.000002360 0.000000939 43 1 -0.000000757 -0.000000540 -0.000000023 44 1 -0.000002616 -0.000001317 0.000000164 45 1 -0.000002287 -0.000000840 0.000000240 46 1 0.000003478 -0.000000193 -0.000001159 47 1 0.000003534 -0.000002263 -0.000002228 48 1 0.000003145 -0.000000807 -0.000001399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004917 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000067 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 19 24 DE= -1.64D-11 DEPred=-2.43D-11 R= 6.72D-01 Trust test= 6.72D-01 RLast= 1.26D-04 DXMaxT set to 9.11D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00163 0.00267 0.00315 0.00393 0.00692 Eigenvalues --- 0.00982 0.01030 0.01154 0.01308 0.01626 Eigenvalues --- 0.01681 0.01800 0.01893 0.02092 0.02101 Eigenvalues --- 0.02151 0.02160 0.02187 0.02190 0.02202 Eigenvalues --- 0.02209 0.02214 0.02223 0.02234 0.02237 Eigenvalues --- 0.02245 0.02264 0.02270 0.02296 0.02389 Eigenvalues --- 0.02466 0.02487 0.02896 0.03524 0.04540 Eigenvalues --- 0.04754 0.05017 0.05406 0.05458 0.05562 Eigenvalues --- 0.05666 0.05909 0.06557 0.06906 0.07151 Eigenvalues --- 0.07453 0.08257 0.08501 0.09439 0.12717 Eigenvalues --- 0.15017 0.15511 0.15867 0.15973 0.15980 Eigenvalues --- 0.15999 0.16000 0.16002 0.16003 0.16006 Eigenvalues --- 0.16018 0.16027 0.16194 0.16783 0.17192 Eigenvalues --- 0.18852 0.19492 0.20790 0.22010 0.22137 Eigenvalues --- 0.22734 0.22929 0.23264 0.23575 0.24045 Eigenvalues --- 0.24568 0.24668 0.24776 0.24960 0.25005 Eigenvalues --- 0.25111 0.25234 0.25957 0.26124 0.26264 Eigenvalues --- 0.28543 0.29053 0.29537 0.30553 0.31395 Eigenvalues --- 0.33245 0.33404 0.34434 0.34565 0.34615 Eigenvalues --- 0.34672 0.34725 0.34988 0.35385 0.35441 Eigenvalues --- 0.35494 0.35505 0.35543 0.35585 0.35598 Eigenvalues --- 0.35664 0.35876 0.36109 0.36342 0.36686 Eigenvalues --- 0.38616 0.39513 0.40172 0.42100 0.42526 Eigenvalues --- 0.43022 0.43475 0.45805 0.46050 0.46537 Eigenvalues --- 0.46900 0.46967 0.47106 0.47418 0.47713 Eigenvalues --- 0.48084 0.49332 0.49732 0.50981 0.52443 Eigenvalues --- 0.53005 0.53684 0.54234 0.56019 0.60052 Eigenvalues --- 0.65190 0.68357 1.29954 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.25446787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51316 0.48684 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84675 0.00000 -0.00000 0.00000 -0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 -0.00000 2.06610 R26 2.06309 0.00000 -0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 -0.00000 0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62108 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 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1.85649 A18 1.93007 -0.00000 -0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 -0.00000 0.00000 1.91875 A20 1.90534 0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 -0.00000 0.00000 -0.00000 1.93096 A23 1.86501 0.00000 0.00000 -0.00000 0.00000 1.86501 A24 1.92153 -0.00000 -0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 -0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 0.00000 0.00000 -0.00000 0.00000 1.93659 A28 1.92829 -0.00000 -0.00000 0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 -0.00000 0.00000 -0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 -0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 -0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 -0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 -0.00000 -0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 -0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 -0.00000 0.00000 -0.00000 2.24517 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 -0.00000 -0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 -0.00000 -0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 0.00000 2.11160 A49 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10563 -0.00000 -0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 0.00000 -0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 0.00000 2.08045 A54 2.08748 -0.00000 -0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 -0.00000 -0.00000 0.00000 -0.00000 2.08849 A61 2.09112 0.00000 -0.00000 0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 0.00000 -0.00000 0.00000 2.10357 A63 2.10432 -0.00000 -0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 0.00000 -0.00000 0.00000 -0.00000 2.08205 A65 2.09679 -0.00000 0.00000 -0.00000 0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 -0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 -0.00000 -0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 -0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 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-0.00000 -0.00000 -0.00164 D116 3.13848 -0.00000 -0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 -0.00000 0.00000 -3.14027 D120 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D121 3.13042 -0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.894765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963343 7.934008 6.651643 2 9 0 -2.033485 10.791885 2.892934 3 9 0 2.330440 9.570819 -0.073270 4 8 0 1.107543 8.410840 4.416128 5 7 0 1.139980 11.152633 5.064388 6 7 0 2.168739 10.875929 5.890116 7 7 0 2.738517 12.508553 4.434592 8 7 0 -0.478880 7.355812 6.488331 9 7 0 3.707003 4.241659 12.056711 10 6 0 3.100275 11.713539 5.476458 11 6 0 1.500064 12.121405 4.200879 12 6 0 -0.086704 10.387084 5.130328 13 6 0 -0.047048 9.169789 4.171171 14 6 0 -1.327768 8.298334 4.357738 15 6 0 -1.293600 7.068913 3.440060 16 6 0 -1.457883 7.852548 5.790808 17 6 0 -2.195269 7.250145 8.027593 18 6 0 -0.874473 7.014122 7.766724 19 6 0 2.936076 4.713979 11.333917 20 6 0 0.108863 6.431824 8.698280 21 6 0 -0.140706 6.388296 10.075659 22 6 0 0.780886 5.823543 10.942998 23 6 0 1.975856 5.299544 10.436793 24 6 0 2.241276 5.346963 9.064420 25 6 0 1.310559 5.910777 8.204370 26 6 0 0.048637 9.668731 2.734308 27 6 0 1.163741 9.371496 1.952155 28 6 0 1.248241 9.869672 0.660844 29 6 0 0.260978 10.664940 0.101221 30 6 0 -0.856145 10.968311 0.872959 31 6 0 -0.940070 10.468420 2.161388 32 1 0 4.072573 11.757389 5.945551 33 1 0 0.833752 12.504642 3.439952 34 1 0 1.010900 8.011561 5.298145 35 1 0 -2.196965 8.913807 4.110615 36 1 0 -2.752090 7.042111 8.928929 37 1 0 -1.053373 6.815296 10.477747 38 1 0 0.587745 5.792815 12.009295 39 1 0 3.170495 4.941034 8.680807 40 1 0 1.505589 5.945981 7.138820 41 1 0 1.961106 8.762110 2.357486 42 1 0 0.371489 11.034064 -0.911215 43 1 0 -1.661410 11.585859 0.492825 44 1 0 -0.929923 11.037472 4.890372 45 1 0 -0.180559 10.044676 6.162649 46 1 0 -0.400350 6.477147 3.649384 47 1 0 -2.176663 6.447443 3.604255 48 1 0 -1.273976 7.375086 2.391697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812483 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668726 4.225583 4.795386 0.000000 5 N 5.451255 3.862154 5.505893 2.817574 0.000000 6 N 5.964318 5.162253 6.106671 3.061935 1.347863 7 N 7.638912 5.300534 5.396075 4.410405 2.188717 8 N 2.556078 5.210593 7.473496 2.814933 4.366254 9 N 9.345680 12.642527 13.320335 9.083930 10.160894 10 C 7.241090 5.820614 5.998615 4.000388 2.080186 11 C 6.592613 3.995537 5.046123 3.737472 1.346784 12 C 4.075173 2.993285 5.795369 2.416991 1.447469 13 C 4.023018 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438607 3.838770 15 C 3.721652 3.835010 5.633533 2.918726 5.023696 16 C 1.736111 4.167577 7.189663 2.963587 4.262293 17 C 1.717803 6.239778 9.565122 5.029757 5.927384 18 C 2.540270 6.274443 8.847241 4.135903 5.337407 19 C 8.191179 11.527691 12.412880 8.053950 9.164563 20 C 3.985440 7.569798 9.577515 4.821898 6.046025 21 C 4.698978 8.635147 10.919514 6.138331 7.032205 22 C 6.073635 9.869582 11.738882 7.028573 7.942682 23 C 6.757474 10.156301 11.350372 6.832462 7.988747 24 C 6.293040 9.274050 10.067089 5.681489 7.135749 25 C 4.977014 7.951051 9.107985 4.543381 6.112744 26 C 5.237060 2.371049 3.619214 2.352039 2.970230 27 C 6.417505 3.622820 2.345904 2.645218 3.585945 28 C 7.574556 4.074608 1.341414 4.031147 4.587909 29 C 7.795015 3.615845 2.347386 4.941261 5.063942 30 C 6.858605 2.344686 3.605920 4.790696 4.646134 31 C 5.538886 1.354749 4.061480 3.675623 3.636229 32 H 8.038714 6.894536 6.636439 4.725456 3.121263 33 H 6.754524 3.384349 4.815612 4.217476 2.135532 34 H 4.199116 4.773209 5.746700 0.972994 3.152401 35 H 2.829162 2.244249 6.199513 3.356499 4.130040 36 H 2.454820 7.142159 10.642653 6.093895 6.854143 37 H 4.420246 8.619935 11.417839 6.630124 7.275146 38 H 6.774907 10.722387 12.778837 8.048629 8.790014 39 H 7.120349 9.737215 9.938535 5.872207 7.468965 40 H 4.915378 7.350876 8.113819 3.694187 5.616596 41 H 6.586025 4.512588 2.588241 2.256095 3.703534 42 H 8.827699 4.507116 2.584710 5.983616 6.025982 43 H 7.277505 2.555261 4.507296 5.756749 5.379095 44 H 4.107110 2.295195 6.117089 3.357882 2.080395 45 H 3.526744 3.831801 6.739165 2.716425 2.043910 46 H 4.207723 4.675074 5.557534 2.569203 5.122013 47 H 3.480706 4.404618 6.602549 3.911531 5.938933 48 H 4.616653 3.535903 4.887650 3.292831 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445107 6.412505 0.000000 9 N 9.187312 11.286107 7.630624 0.000000 10 C 1.319266 1.359560 5.729225 9.974810 0.000000 11 C 2.202693 1.318435 5.644425 11.343504 2.086656 12 C 2.429664 3.600910 3.344635 10.006660 3.469312 13 C 3.282590 4.356157 2.974261 10.028017 4.252068 14 C 4.606272 5.853761 2.479594 10.053842 5.702870 15 C 5.699468 6.843737 3.168286 10.355968 6.710112 16 C 4.722615 6.413071 1.300666 8.886851 5.981879 17 C 6.062977 8.056224 2.307917 7.753812 7.380580 18 C 5.262733 7.371945 1.381134 6.861521 6.567226 19 C 8.257930 10.411296 6.490062 1.157518 9.128560 20 C 5.646145 7.875326 2.466388 5.387253 6.872060 21 C 6.556765 8.807333 3.730867 4.830888 7.746923 22 C 7.279036 9.533154 4.876363 3.507831 8.363891 23 C 7.197608 9.411582 5.083731 2.596176 8.185876 24 C 6.375809 8.542302 4.250995 3.510536 7.358304 25 C 5.544816 7.731814 2.869671 4.834194 6.657074 26 C 3.988894 4.265092 4.440783 11.390520 4.584007 27 C 4.333690 4.299248 5.228583 11.614021 4.653605 28 C 5.404179 4.840019 6.577389 12.945495 5.479052 29 C 6.098801 5.321204 7.231383 14.002406 6.168820 30 C 5.859208 5.289533 6.687666 13.825574 6.115622 31 C 4.871773 4.781381 5.350090 12.581148 5.372560 32 H 2.098721 2.151035 6.354858 9.693612 1.080432 33 H 3.230820 2.148826 6.125853 12.279292 3.148068 34 H 3.145731 4.894213 2.016432 8.195082 4.254636 35 H 5.106459 6.114421 3.321550 10.946518 6.145306 36 H 6.938812 8.956998 3.349986 7.703599 8.245725 37 H 6.922219 9.127504 4.066649 5.637191 8.139930 38 H 8.110607 10.349062 5.836239 3.483979 9.167646 39 H 6.634340 8.688170 4.894492 3.489082 7.492637 40 H 5.128686 7.204187 2.519697 5.651248 6.210571 41 H 4.121991 4.353684 4.999509 10.842399 4.442592 42 H 7.036562 6.029476 8.306982 15.014311 6.979278 43 H 6.656185 5.978984 7.432212 14.713280 6.893951 44 H 3.259953 3.978601 4.038754 10.910572 4.128325 45 H 2.506882 4.192597 2.724895 9.139372 3.744307 46 H 5.565104 6.844479 2.972850 9.620338 6.558382 47 H 6.612048 7.847644 3.467780 10.532190 7.686546 48 H 6.028858 6.828323 4.173124 11.315522 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757847 2.549512 1.560284 0.000000 15 C 5.823322 3.914570 2.549920 1.534528 0.000000 16 C 5.431434 2.956390 2.519684 1.506435 2.483362 17 C 7.213072 4.762413 4.813718 3.913962 4.678815 18 C 6.666184 4.352934 4.273118 3.670948 4.347262 19 C 10.383271 8.933410 8.947525 8.927207 9.260066 20 C 7.384673 5.330348 5.292966 4.938429 5.479203 21 C 8.371004 6.359994 6.527516 6.144265 6.769311 22 C 9.253996 7.440816 7.598716 7.344158 7.883433 23 C 9.254771 7.635168 7.637340 7.540662 7.923022 24 C 8.372365 6.804365 6.617728 6.603145 6.862498 25 C 7.391601 5.607085 5.360127 5.240018 5.551718 26 C 3.205165 2.505047 1.524031 2.531403 3.009773 27 C 3.568174 3.563119 2.535887 3.625758 3.681613 28 C 4.203042 4.693195 3.806574 4.771997 4.693533 29 C 4.523695 5.048763 4.346820 5.122780 5.147424 30 C 4.237499 4.365210 3.842853 4.415302 4.688996 31 C 3.584151 3.090219 2.554047 3.111838 3.649196 32 H 3.129567 4.454426 5.178357 6.606807 7.553483 33 H 1.081597 2.861584 3.525867 4.817420 5.837189 34 H 4.281832 2.622214 1.931532 2.536922 3.106732 35 H 4.895392 2.768314 2.165949 1.093334 2.160867 36 H 8.138458 5.720358 5.872013 4.950008 5.679401 37 H 8.606620 6.502846 6.806558 6.303111 7.046351 38 H 10.092311 8.299540 8.558219 8.276058 8.865645 39 H 8.626577 7.271500 6.969346 7.084827 7.205654 40 H 6.838668 5.127653 4.648716 4.614747 4.772552 41 H 3.859471 3.810868 2.736482 3.877214 3.825179 42 H 5.346914 6.093338 5.429672 6.175237 6.117887 43 H 4.902183 5.042142 4.687620 5.084947 5.405949 44 H 2.748664 1.091606 2.187454 2.818662 4.240887 45 H 3.314489 1.091668 2.179275 2.761070 4.184079 46 H 5.981084 4.192753 2.765394 2.163005 1.091741 47 H 6.787351 4.713555 3.502545 2.171211 1.092239 48 H 5.787571 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237270 5.764051 10.336349 6.786026 27 C 4.890335 7.259065 6.597025 10.623139 7.434020 28 C 6.140719 8.543341 7.946924 11.972653 8.815746 29 C 6.575366 8.973369 8.566076 12.990132 9.583937 30 C 5.852804 8.173543 7.947323 12.764373 9.096516 31 C 4.503733 6.807729 6.584547 11.501016 7.754053 32 H 6.771830 7.995998 7.091440 8.940678 7.186805 33 H 5.693866 7.604680 7.196166 11.288440 8.065644 34 H 2.522478 4.278921 3.262422 7.142191 3.856185 35 H 2.120273 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817356 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877934 4.636271 2.673106 3.405342 40 H 3.772837 4.023320 2.683259 4.600321 2.149140 41 H 4.929958 7.191078 6.352623 9.895162 7.004763 42 H 7.641057 10.040347 9.644634 14.016555 10.657954 43 H 6.484417 8.709544 8.627262 13.634107 9.850251 44 H 3.351607 5.078100 4.946091 9.820986 6.065578 45 H 2.564225 3.917458 3.498404 8.054300 4.423335 46 H 2.756047 4.794577 4.179188 8.561106 5.074712 47 H 2.696660 4.495620 4.398064 9.428291 5.583276 48 H 3.437404 5.712068 5.401926 10.235688 6.524951 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043167 9.094187 9.062684 7.972180 6.755460 27 C 8.751707 9.673148 9.446132 8.242709 7.147610 28 C 10.133504 11.059488 10.815945 9.594848 8.519479 29 C 10.860039 11.885014 11.770826 10.608553 9.453291 30 C 10.304275 11.426031 11.472666 10.406421 9.166398 31 C 8.939915 10.082323 10.183429 9.165268 7.896523 32 H 7.977260 8.427348 8.140715 7.360336 6.849369 33 H 9.076997 10.046670 10.108097 9.211305 8.148993 34 H 5.175503 6.058440 5.889982 4.774803 3.598505 35 H 6.796187 8.068381 8.396181 7.547220 6.170879 36 H 2.926054 4.245386 5.259626 5.274997 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344028 9.150907 8.790039 7.531579 6.537535 42 H 11.939720 12.955288 12.815459 11.634110 10.498753 43 H 11.007176 12.180936 12.313812 11.297213 10.025323 44 H 7.008916 8.169835 8.492947 7.736994 6.502719 45 H 5.355591 6.449346 6.740527 6.029433 4.845738 46 H 6.432132 7.417500 7.287114 6.130099 4.898559 47 H 6.784371 7.936844 8.077417 7.109335 5.797395 48 H 7.829517 8.930537 8.921483 7.809963 6.527725 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555775 5.486438 6.282392 7.062428 7.116607 33 H 3.026010 3.484112 3.852052 3.854828 3.435916 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288109 8.332775 9.610358 10.006593 9.160148 37 H 8.325704 9.172539 10.535569 11.145383 10.466059 38 H 10.066714 10.690406 12.076604 12.870377 12.364811 39 H 8.213280 8.302459 9.607619 10.716235 10.653844 40 H 5.948217 6.225151 7.577978 8.564194 8.370340 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734894 3.973918 4.898679 4.949039 4.018685 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350397 3.701922 4.812323 5.528511 5.299702 47 H 4.010669 4.736858 5.666153 6.000052 5.444446 48 H 2.669737 3.181401 3.947201 4.292494 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411546 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.881004 4.865392 0.000000 35 H 2.792149 7.124609 4.746487 3.537608 0.000000 36 H 7.798886 8.815351 8.533838 5.318131 5.198803 37 H 9.084051 8.440403 9.244483 5.702680 6.800876 38 H 11.008032 9.191798 10.887736 7.081062 8.937804 39 H 9.484281 7.399869 9.493951 5.053157 8.091923 40 H 7.156013 6.464190 7.559697 2.810591 5.629113 41 H 3.371464 5.128761 4.055762 3.180202 4.515089 42 H 3.388367 7.825373 4.616160 6.935453 6.025880 43 H 2.133801 7.914557 3.969327 6.558044 4.529359 44 H 2.787700 5.163009 2.714196 3.617901 2.592946 45 H 4.094693 4.590169 3.807012 2.510079 3.091214 46 H 4.293680 7.291116 6.156100 2.657906 3.062331 47 H 4.447391 8.528197 6.766037 3.933991 2.517889 48 H 3.119816 7.773033 5.643909 3.751426 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712101 2.466652 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877826 10.191185 7.486497 5.567695 42 H 11.068914 12.228519 13.944785 11.703262 9.590507 43 H 9.643810 11.082719 13.086143 11.599313 9.274015 44 H 5.965999 7.004339 8.971555 8.267248 6.075402 45 H 4.824984 5.459924 7.269930 6.604381 4.538204 46 H 5.807190 6.867847 8.445871 6.358129 4.011346 47 H 5.388590 6.974381 8.872158 7.525474 5.128703 48 H 6.710521 8.108405 9.923093 8.076562 5.683617 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945762 4.491572 0.000000 45 H 4.550930 7.164021 6.059297 1.779292 0.000000 46 H 3.530798 6.493096 6.136210 4.755739 4.369448 47 H 4.902372 6.922401 6.029080 4.927151 4.844575 48 H 3.520052 5.196624 4.635345 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215977116 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000019 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3456. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2300 219. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 976. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3300 1961. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000022 -0.000004330 -0.000002120 2 9 -0.000001188 -0.000001838 -0.000000538 3 9 0.000001971 0.000004354 0.000001534 4 8 0.000000747 0.000001297 0.000000407 5 7 -0.000002832 0.000001011 0.000001478 6 7 -0.000003055 0.000002049 0.000001876 7 7 -0.000003969 0.000003158 0.000002884 8 7 0.000000797 -0.000001288 -0.000000907 9 7 0.000001215 0.000001582 0.000000391 10 6 -0.000003763 0.000003277 0.000002721 11 6 -0.000003544 0.000001825 0.000002024 12 6 -0.000001938 -0.000000331 0.000000428 13 6 -0.000000053 0.000000005 -0.000000012 14 6 0.000000887 -0.000001547 -0.000001057 15 6 0.000002861 -0.000001164 -0.000001450 16 6 0.000000625 -0.000002250 -0.000001274 17 6 -0.000000024 -0.000003910 -0.000001931 18 6 0.000000446 -0.000002260 -0.000001273 19 6 0.000001104 0.000000878 0.000000143 20 6 0.000000580 -0.000001447 -0.000000860 21 6 -0.000000174 -0.000002241 -0.000001054 22 6 -0.000000037 -0.000001464 -0.000000721 23 6 0.000000911 0.000000119 -0.000000235 24 6 0.000001670 0.000000930 -0.000000063 25 6 0.000001474 0.000000157 -0.000000409 26 6 0.000000228 0.000000665 0.000000249 27 6 0.000001023 0.000002248 0.000000786 28 6 0.000001196 0.000002821 0.000001016 29 6 0.000000581 0.000001866 0.000000745 30 6 -0.000000217 0.000000276 0.000000204 31 6 -0.000000359 -0.000000307 -0.000000039 32 1 -0.000004093 0.000004207 0.000003327 33 1 -0.000003531 0.000001337 0.000001698 34 1 0.000000694 0.000000838 0.000000218 35 1 0.000000326 -0.000002487 -0.000001318 36 1 -0.000000260 -0.000004889 -0.000002326 37 1 -0.000000896 -0.000003469 -0.000001428 38 1 -0.000000584 -0.000002098 -0.000000837 39 1 0.000002358 0.000002169 0.000000336 40 1 0.000002060 0.000000774 -0.000000263 41 1 0.000001517 0.000003029 0.000001027 42 1 0.000000739 0.000002365 0.000000933 43 1 -0.000000720 -0.000000531 -0.000000036 44 1 -0.000002648 -0.000001275 0.000000183 45 1 -0.000002197 -0.000000866 0.000000268 46 1 0.000003454 -0.000000210 -0.000001168 47 1 0.000003521 -0.000002270 -0.000002211 48 1 0.000003122 -0.000000768 -0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004889 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000027 Search for a local minimum. Step number 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 19 25 DE= 4.41D-11 DEPred=-1.89D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00168 0.00279 0.00321 0.00398 0.00696 Eigenvalues --- 0.00987 0.01030 0.01175 0.01332 0.01621 Eigenvalues --- 0.01663 0.01797 0.01884 0.02089 0.02101 Eigenvalues --- 0.02150 0.02160 0.02184 0.02191 0.02200 Eigenvalues --- 0.02209 0.02214 0.02223 0.02234 0.02237 Eigenvalues --- 0.02246 0.02264 0.02270 0.02297 0.02376 Eigenvalues --- 0.02463 0.02487 0.02927 0.03536 0.04528 Eigenvalues --- 0.04785 0.04986 0.05368 0.05496 0.05568 Eigenvalues --- 0.05666 0.05927 0.06538 0.06778 0.07217 Eigenvalues --- 0.07493 0.08254 0.08491 0.09385 0.12709 Eigenvalues --- 0.15276 0.15424 0.15868 0.15957 0.15978 Eigenvalues --- 0.15999 0.16000 0.16002 0.16002 0.16006 Eigenvalues --- 0.16015 0.16028 0.16202 0.16740 0.17215 Eigenvalues --- 0.18858 0.19451 0.20812 0.22015 0.22125 Eigenvalues --- 0.22794 0.22925 0.23203 0.23594 0.24046 Eigenvalues --- 0.24533 0.24604 0.24751 0.24965 0.25004 Eigenvalues --- 0.25121 0.25207 0.25949 0.26154 0.26344 Eigenvalues --- 0.28488 0.29065 0.29539 0.30602 0.31434 Eigenvalues --- 0.33223 0.33261 0.34415 0.34570 0.34628 Eigenvalues --- 0.34670 0.34703 0.34982 0.35382 0.35445 Eigenvalues --- 0.35488 0.35498 0.35543 0.35594 0.35604 Eigenvalues --- 0.35674 0.35856 0.36117 0.36358 0.36656 Eigenvalues --- 0.38424 0.39314 0.40064 0.42124 0.42519 Eigenvalues --- 0.42966 0.43534 0.45805 0.46089 0.46533 Eigenvalues --- 0.46870 0.46905 0.47121 0.47401 0.47723 Eigenvalues --- 0.48087 0.49140 0.49629 0.50774 0.52598 Eigenvalues --- 0.52933 0.53697 0.54115 0.56027 0.60072 Eigenvalues --- 0.65210 0.68525 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.72376948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67702149D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85649 0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 -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=-9.107178D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963362 7.933958 6.651626 2 9 0 -2.033480 10.791904 2.892945 3 9 0 2.330426 9.570813 -0.073276 4 8 0 1.107532 8.410824 4.416118 5 7 0 1.139998 11.152611 5.064393 6 7 0 2.168753 10.875895 5.890121 7 7 0 2.738551 12.508513 4.434599 8 7 0 -0.478885 7.355820 6.488331 9 7 0 3.707026 4.241729 12.056727 10 6 0 3.100300 11.713494 5.476465 11 6 0 1.500094 12.121380 4.200885 12 6 0 -0.086694 10.387076 5.130332 13 6 0 -0.047053 9.169785 4.171169 14 6 0 -1.327780 8.298339 4.357737 15 6 0 -1.293627 7.068925 3.440049 16 6 0 -1.457893 7.852541 5.790804 17 6 0 -2.195285 7.250099 8.027576 18 6 0 -0.874481 7.014108 7.766716 19 6 0 2.936092 4.714034 11.333928 20 6 0 0.108860 6.431826 8.698278 21 6 0 -0.140723 6.388275 10.075653 22 6 0 0.780875 5.823539 10.942996 23 6 0 1.975866 5.299580 10.436799 24 6 0 2.241300 5.347022 9.064430 25 6 0 1.310577 5.910819 8.204375 26 6 0 0.048632 9.668731 2.734309 27 6 0 1.163730 9.371490 1.952151 28 6 0 1.248232 9.869672 0.660842 29 6 0 0.260975 10.664952 0.101226 30 6 0 -0.856143 10.968330 0.872969 31 6 0 -0.940070 10.468433 2.161395 32 1 0 4.072598 11.757332 5.945558 33 1 0 0.833787 12.504625 3.439957 34 1 0 1.010891 8.011549 5.298137 35 1 0 -2.196972 8.913821 4.110624 36 1 0 -2.752109 7.042046 8.928905 37 1 0 -1.053407 6.815244 10.477735 38 1 0 0.587722 5.792793 12.009290 39 1 0 3.170536 4.941124 8.680823 40 1 0 1.505619 5.946041 7.138828 41 1 0 1.961091 8.762095 2.357477 42 1 0 0.371486 11.034081 -0.911208 43 1 0 -1.661404 11.585887 0.492839 44 1 0 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6.239792 9.565123 5.029762 5.927408 18 C 2.540271 6.274446 8.847240 4.135904 5.337404 19 C 8.191180 11.527677 12.412874 8.053942 9.164513 20 C 3.985440 7.569795 9.577513 4.821895 6.046005 21 C 4.698978 8.635148 10.919519 6.138337 7.032203 22 C 6.073635 9.869578 11.738885 7.028576 7.942666 23 C 6.757474 10.156290 11.350367 6.832455 7.988704 24 C 6.293042 9.274034 10.067076 5.681471 7.135687 25 C 4.977015 7.951038 9.107973 4.543363 6.112690 26 C 5.237071 2.371049 3.619214 2.352038 2.970231 27 C 6.417511 3.622820 2.345904 2.645217 3.585945 28 C 7.574562 4.074608 1.341414 4.031145 4.587908 29 C 7.795025 3.615845 2.347386 4.941260 5.063943 30 C 6.858619 2.344686 3.605920 4.790696 4.646136 31 C 5.538902 1.354749 4.061481 3.675623 3.636231 32 H 8.038747 6.894541 6.636445 4.725454 3.121263 33 H 6.754565 3.384354 4.815599 4.217467 2.135532 34 H 4.199124 4.773209 5.746700 0.972994 3.152391 35 H 2.829165 2.244252 6.199516 3.356499 4.130040 36 H 2.454820 7.142176 10.642655 6.093901 6.854174 37 H 4.420244 8.619942 11.417851 6.630138 7.275167 38 H 6.774906 10.722386 12.778845 8.048636 8.790009 39 H 7.120351 9.737194 9.938514 5.872181 7.468883 40 H 4.915381 7.350859 8.113799 3.694154 5.616523 41 H 6.586028 4.512588 2.588241 2.256094 3.703533 42 H 8.827708 4.507116 2.584710 5.983615 6.025983 43 H 7.277522 2.555261 4.507296 5.756748 5.379097 44 H 4.107156 2.295196 6.117087 3.357882 2.080396 45 H 3.526786 3.831801 6.739164 2.716425 2.043910 46 H 4.207703 4.675069 5.557523 2.569203 5.122011 47 H 3.480668 4.404618 6.602548 3.911531 5.938933 48 H 4.616632 3.535895 4.887652 3.292837 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445085 6.412485 0.000000 9 N 9.187245 11.286031 7.630625 0.000000 10 C 1.319266 1.359560 5.729203 9.974730 0.000000 11 C 2.202693 1.318435 5.644407 11.343443 2.086656 12 C 2.429664 3.600910 3.344621 10.006625 3.469312 13 C 3.282592 4.356156 2.974254 10.028004 4.252069 14 C 4.606272 5.853761 2.479596 10.053845 5.702870 15 C 5.699470 6.843735 3.168302 10.355998 6.710112 16 C 4.722616 6.413073 1.300666 8.886852 5.981880 17 C 6.062998 8.056248 2.307917 7.753813 7.380601 18 C 5.262726 7.371939 1.381135 6.861522 6.567219 19 C 8.257868 10.411228 6.490062 1.157518 9.128487 20 C 5.646119 7.875301 2.466389 5.387254 6.872031 21 C 6.556760 8.807328 3.730868 4.830888 7.746917 22 C 7.279015 9.533132 4.876363 3.507831 8.363867 23 C 7.197554 9.411526 5.083732 2.596176 8.185815 24 C 6.375731 8.542221 4.250995 3.510536 7.358216 25 C 5.544748 7.731746 2.869671 4.834194 6.657000 26 C 3.988899 4.265092 4.440779 11.390508 4.584011 27 C 4.333695 4.299246 5.228579 11.614011 4.653609 28 C 5.404184 4.840018 6.577386 12.945486 5.479057 29 C 6.098805 5.321205 7.231380 14.002395 6.168825 30 C 5.859212 5.289537 6.687664 13.825560 6.115627 31 C 4.871776 4.781384 5.350086 12.581134 5.372565 32 H 2.098721 2.151035 6.354834 9.693520 1.080432 33 H 3.230820 2.148826 6.125837 12.279237 3.148068 34 H 3.145722 4.894199 2.016427 8.195073 4.254624 35 H 5.106457 6.114422 3.321548 10.946515 6.145306 36 H 6.938840 8.957031 3.349986 7.703601 8.245754 37 H 6.922240 9.127527 4.066650 5.637191 8.139953 38 H 8.110599 10.349054 5.836240 3.483978 9.167636 39 H 6.634237 8.688061 4.894492 3.489083 7.492519 40 H 5.128595 7.204097 2.519698 5.651248 6.210473 41 H 4.121996 4.353680 4.999505 10.842391 4.442594 42 H 7.036567 6.029477 8.306980 15.014300 6.979283 43 H 6.656188 5.978989 7.432210 14.713266 6.893956 44 H 3.259952 3.978603 4.038743 10.910537 4.128325 45 H 2.506880 4.192597 2.724877 9.139334 3.744305 46 H 5.565105 6.844472 2.972873 9.620379 6.558380 47 H 6.612048 7.847642 3.467797 10.532227 7.686546 48 H 6.028863 6.828323 4.173138 11.315554 6.889997 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332636 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823319 3.914571 2.549920 1.534528 0.000000 16 C 5.431437 2.956396 2.519686 1.506435 2.483361 17 C 7.213097 4.762436 4.813727 3.913962 4.678805 18 C 6.666182 4.352935 4.273118 3.670950 4.347268 19 C 10.383215 8.933378 8.947513 8.927211 9.260095 20 C 7.384653 5.330336 5.292961 4.938431 5.479218 21 C 8.371002 6.359994 6.527519 6.144267 6.769321 22 C 9.253979 7.440807 7.598715 7.344161 7.883448 23 C 9.254725 7.635140 7.637330 7.540665 7.923047 24 C 8.372298 6.804324 6.617709 6.603148 6.862530 25 C 7.391544 5.607048 5.360110 5.240020 5.551747 26 C 3.205163 2.505047 1.524031 2.531403 3.009771 27 C 3.568170 3.563118 2.535887 3.625758 3.681610 28 C 4.203037 4.693194 3.806573 4.771997 4.693530 29 C 4.523693 5.048762 4.346820 5.122781 5.147421 30 C 4.237500 4.365209 3.842853 4.415303 4.688993 31 C 3.584153 3.090219 2.554047 3.111839 3.649193 32 H 3.129567 4.454426 5.178358 6.606806 7.553483 33 H 1.081597 2.861585 3.525863 4.817419 5.837184 34 H 4.281820 2.622209 1.931531 2.536924 3.106741 35 H 4.895393 2.768313 2.165949 1.093334 2.160867 36 H 8.138491 5.720386 5.872023 4.950007 5.679387 37 H 8.606642 6.502863 6.806569 6.303113 7.046352 38 H 10.092305 8.299538 8.558222 8.276061 8.865657 39 H 8.626488 7.271446 6.969321 7.084830 7.205692 40 H 6.838592 5.127602 4.648689 4.614750 4.772589 41 H 3.859464 3.810868 2.736482 3.877213 3.825177 42 H 5.346912 6.093337 5.429671 6.175238 6.117884 43 H 4.902186 5.042142 4.687621 5.084949 5.405946 44 H 2.748665 1.091605 2.187455 2.818664 4.240888 45 H 3.314490 1.091668 2.179275 2.761069 4.184080 46 H 5.981077 4.192753 2.765392 2.163005 1.091741 47 H 6.787350 4.713556 3.502545 2.171211 1.092239 48 H 5.787569 4.240501 2.809421 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026315 2.502250 3.721979 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420822 23 C 6.316137 5.196862 4.265375 1.438659 2.791084 24 C 5.538798 4.937616 3.764483 2.456426 2.420365 25 C 4.154520 3.757126 2.486619 3.724069 1.399826 26 C 3.861389 6.237277 5.764051 10.336339 6.786023 27 C 4.890334 7.259069 6.597024 10.623131 7.434017 28 C 6.140719 8.543345 7.946924 11.972645 8.815743 29 C 6.575368 8.973375 8.566077 12.990122 9.583934 30 C 5.852807 8.173552 7.947324 12.764362 9.096514 31 C 4.503736 6.807739 6.584549 11.501004 7.754049 32 H 6.771830 7.996018 7.091431 8.940594 7.186773 33 H 5.693870 7.604706 7.196165 11.288391 8.065627 34 H 2.522479 4.278926 3.262423 7.142183 3.856182 35 H 2.120273 4.255642 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817356 2.737930 2.724185 4.589581 2.159709 38 H 6.862702 5.071776 4.650708 2.671082 3.405947 39 H 6.184732 5.877935 4.636272 2.673106 3.405342 40 H 3.772838 4.023323 2.683260 4.600322 2.149140 41 H 4.929957 7.191079 6.352622 9.895155 7.004761 42 H 7.641059 10.040353 9.644635 14.016545 10.657952 43 H 6.484421 8.709555 8.627265 13.634095 9.850249 44 H 3.351616 5.078128 4.946095 9.820955 6.065568 45 H 2.564231 3.917485 3.498404 8.054264 4.423320 46 H 2.756049 4.794571 4.179200 8.561145 5.074736 47 H 2.696657 4.495601 4.398068 9.428325 5.583292 48 H 3.437403 5.712058 5.401932 10.235718 6.524966 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043170 9.094186 9.062675 7.972164 6.755445 27 C 8.751712 9.673150 9.446125 8.242695 7.147596 28 C 10.133508 11.059489 10.815939 9.594834 8.519466 29 C 10.860043 11.885014 11.770818 10.608539 9.453279 30 C 10.304277 11.426030 11.472657 10.406406 9.166386 31 C 8.939917 10.082321 10.183420 9.165252 7.896510 32 H 7.977251 8.427321 8.140645 7.360237 6.849288 33 H 9.076996 10.046656 10.108057 9.211246 8.148944 34 H 5.175509 6.058443 5.889975 4.774785 3.598486 35 H 6.796184 8.068378 8.396179 7.547219 6.170878 36 H 2.926053 4.245385 5.259627 5.274998 4.279023 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344033 9.150910 8.790033 7.531564 6.537520 42 H 11.939723 12.955288 12.815452 11.634096 10.498741 43 H 11.007178 12.180934 12.313802 11.297199 10.025311 44 H 7.008917 8.169826 8.492921 7.736956 6.502686 45 H 5.355590 6.449335 6.740496 6.029388 4.845697 46 H 6.432150 7.417526 7.287149 6.130142 4.898599 47 H 6.784377 7.936859 8.077447 7.109376 5.797432 48 H 7.829527 8.930553 8.921509 7.809995 6.527754 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555779 5.486443 6.282398 7.062435 7.116613 33 H 3.026004 3.484101 3.852041 3.854820 3.435912 34 H 3.200845 3.615027 5.001345 5.883095 5.640078 35 H 2.739867 4.020297 4.968307 5.018290 4.062172 36 H 7.288117 8.332780 9.610363 10.006600 9.160159 37 H 8.325715 9.172550 10.535581 11.145393 10.466068 38 H 10.066717 10.690412 12.076609 12.870381 12.364812 39 H 8.213257 8.302436 9.607598 10.716214 10.653823 40 H 5.948195 6.225127 7.577957 8.564176 8.370322 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973916 4.898677 4.949037 4.018683 45 H 3.456499 4.470858 5.686998 6.109058 5.412054 46 H 3.350389 3.701912 4.812313 5.528501 5.299694 47 H 4.010668 4.736856 5.666152 6.000052 5.444447 48 H 2.669735 3.181403 3.947201 4.292492 3.923312 31 32 33 34 35 31 C 0.000000 32 H 6.411551 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436404 4.880993 4.865380 0.000000 35 H 2.792152 7.124609 4.746490 3.537608 0.000000 36 H 7.798898 8.815380 8.533872 5.318138 5.198804 37 H 9.084060 8.440426 9.244505 5.702693 6.800873 38 H 11.008033 9.191787 10.887732 7.081068 8.937800 39 H 9.484259 7.399736 9.493872 5.053132 8.091921 40 H 7.155994 6.464084 7.559631 2.810556 5.629114 41 H 3.371465 5.128766 4.055750 3.180202 4.515090 42 H 3.388367 7.825380 4.616152 6.935453 6.025884 43 H 2.133801 7.914563 3.969327 6.558044 4.529363 44 H 2.787699 5.163008 2.714199 3.617898 2.592947 45 H 4.094692 4.590167 3.807013 2.510074 3.091211 46 H 4.293673 7.291115 6.156090 2.657918 3.062330 47 H 4.447391 8.528196 6.766035 3.933998 2.517890 48 H 3.119811 7.773038 5.643902 3.751438 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309957 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289129 4.958116 4.298251 0.000000 40 H 4.746983 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877839 10.191192 7.486474 5.567669 42 H 11.068922 12.228529 13.944789 11.703242 9.590489 43 H 9.643824 11.082727 13.086143 11.599293 9.273999 44 H 5.966033 7.004356 8.971553 8.267198 6.075359 45 H 4.825017 5.459943 7.269927 6.604323 4.538149 46 H 5.807179 6.867856 8.445893 6.358179 4.011395 47 H 5.388565 6.974373 8.872166 7.525525 5.128753 48 H 6.710508 8.108407 9.923106 8.076601 5.683653 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945760 4.491571 0.000000 45 H 4.550930 7.164020 6.059296 1.779293 0.000000 46 H 3.530789 6.493086 6.136203 4.755740 4.369451 47 H 4.902370 6.922402 6.029081 4.927154 4.844575 48 H 3.520056 5.196622 4.635339 4.446887 4.747880 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367494 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219784574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000027 -0.000015 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2005. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3587 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2005. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3227 384. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000192 -0.000004218 -0.000002090 2 9 -0.000001161 -0.000001883 -0.000000502 3 9 0.000001947 0.000004375 0.000001567 4 8 0.000000770 0.000001205 0.000000512 5 7 -0.000003038 0.000001366 0.000001192 6 7 -0.000002815 0.000001732 0.000002214 7 7 -0.000004500 0.000003239 0.000002867 8 7 0.000000903 -0.000001501 -0.000000988 9 7 0.000001230 0.000001443 0.000000417 10 6 -0.000003680 0.000003322 0.000002628 11 6 -0.000003274 0.000001859 0.000001772 12 6 -0.000002019 -0.000000445 0.000000421 13 6 0.000000025 -0.000000067 0.000000164 14 6 0.000000937 -0.000001544 -0.000000998 15 6 0.000002805 -0.000001220 -0.000001548 16 6 0.000000295 -0.000002075 -0.000001340 17 6 0.000000032 -0.000003811 -0.000001885 18 6 0.000000362 -0.000002281 -0.000001114 19 6 0.000001203 0.000000938 0.000000213 20 6 0.000000551 -0.000001394 -0.000000941 21 6 -0.000000163 -0.000002165 -0.000001033 22 6 -0.000000246 -0.000001312 -0.000000636 23 6 0.000000890 0.000000084 -0.000000215 24 6 0.000001583 0.000000938 -0.000000416 25 6 0.000001585 0.000000067 -0.000000379 26 6 0.000000253 0.000000736 0.000000166 27 6 0.000001044 0.000002274 0.000000821 28 6 0.000001261 0.000002813 0.000000933 29 6 0.000000534 0.000001879 0.000000751 30 6 -0.000000227 0.000000256 0.000000177 31 6 -0.000000374 -0.000000332 -0.000000063 32 1 -0.000004083 0.000004195 0.000003398 33 1 -0.000003399 0.000001277 0.000001873 34 1 0.000000729 0.000000908 0.000000160 35 1 0.000000329 -0.000002524 -0.000001313 36 1 -0.000000267 -0.000004893 -0.000002305 37 1 -0.000000859 -0.000003422 -0.000001396 38 1 -0.000000567 -0.000002061 -0.000000796 39 1 0.000002382 0.000002063 0.000000323 40 1 0.000002054 0.000000710 -0.000000259 41 1 0.000001496 0.000003075 0.000001036 42 1 0.000000746 0.000002355 0.000000926 43 1 -0.000000752 -0.000000553 -0.000000031 44 1 -0.000002595 -0.000001316 0.000000188 45 1 -0.000002273 -0.000000853 0.000000272 46 1 0.000003469 -0.000000204 -0.000001154 47 1 0.000003548 -0.000002242 -0.000002223 48 1 0.000003140 -0.000000794 -0.000001368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004893 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000647 RMS 0.000000127 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 26 DE= -2.50D-11 DEPred=-9.11D-12 R= 2.75D+00 Trust test= 2.75D+00 RLast= 8.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00171 0.00263 0.00317 0.00484 0.00691 Eigenvalues --- 0.00916 0.00976 0.01169 0.01327 0.01626 Eigenvalues --- 0.01691 0.01806 0.01907 0.02091 0.02101 Eigenvalues --- 0.02151 0.02160 0.02189 0.02191 0.02203 Eigenvalues --- 0.02209 0.02215 0.02222 0.02234 0.02238 Eigenvalues --- 0.02244 0.02264 0.02270 0.02295 0.02403 Eigenvalues --- 0.02484 0.02496 0.02891 0.03505 0.04524 Eigenvalues --- 0.04732 0.05011 0.05401 0.05545 0.05599 Eigenvalues --- 0.05670 0.05894 0.06569 0.06987 0.07210 Eigenvalues --- 0.07814 0.08260 0.08660 0.09541 0.12744 Eigenvalues --- 0.14875 0.15531 0.15878 0.15976 0.15993 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16006 Eigenvalues --- 0.16023 0.16037 0.16188 0.16780 0.17112 Eigenvalues --- 0.18852 0.19841 0.21012 0.22010 0.22139 Eigenvalues --- 0.22692 0.22934 0.23376 0.23596 0.24080 Eigenvalues --- 0.24561 0.24714 0.24832 0.24961 0.25012 Eigenvalues --- 0.25108 0.25460 0.25958 0.26224 0.26569 Eigenvalues --- 0.28629 0.29074 0.29536 0.30529 0.31354 Eigenvalues --- 0.33246 0.33772 0.34304 0.34559 0.34630 Eigenvalues --- 0.34678 0.34761 0.34988 0.35392 0.35461 Eigenvalues --- 0.35496 0.35538 0.35548 0.35594 0.35603 Eigenvalues --- 0.35684 0.35920 0.36125 0.36387 0.36751 Eigenvalues --- 0.39037 0.39373 0.40096 0.42173 0.42536 Eigenvalues --- 0.43089 0.43528 0.45806 0.45990 0.46521 Eigenvalues --- 0.46898 0.46978 0.47140 0.47606 0.47791 Eigenvalues --- 0.48084 0.49383 0.50043 0.51626 0.52465 Eigenvalues --- 0.53094 0.53682 0.54612 0.56214 0.60252 Eigenvalues --- 0.65125 0.69004 1.30141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.67760933D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17160 0.82840 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 -0.00000 0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 0.00000 -0.00000 2.49148 R13 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D98 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13493 D99 3.13849 -0.00000 -0.00000 0.00000 -0.00000 3.13849 D100 0.00387 0.00000 -0.00000 0.00000 -0.00000 0.00387 D101 -3.10763 0.00000 -0.00000 0.00000 -0.00000 -3.10764 D102 0.02451 -0.00000 -0.00000 0.00000 -0.00000 0.02451 D103 -0.00061 0.00000 -0.00000 0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 -0.00000 0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 -0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 0.00000 -0.00000 0.00000 -0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 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=-5.823409D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963346 7.934000 6.651640 2 9 0 -2.033485 10.791888 2.892935 3 9 0 2.330438 9.570818 -0.073271 4 8 0 1.107541 8.410838 4.416127 5 7 0 1.139983 11.152629 5.064389 6 7 0 2.168741 10.875924 5.890118 7 7 0 2.738524 12.508545 4.434594 8 7 0 -0.478881 7.355814 6.488331 9 7 0 3.707008 4.241670 12.056713 10 6 0 3.100279 11.713531 5.476461 11 6 0 1.500070 12.121400 4.200880 12 6 0 -0.086703 10.387083 5.130329 13 6 0 -0.047049 9.169789 4.171170 14 6 0 -1.327771 8.298335 4.357738 15 6 0 -1.293604 7.068915 3.440059 16 6 0 -1.457885 7.852547 5.790807 17 6 0 -2.195271 7.250138 8.027591 18 6 0 -0.874474 7.014120 7.766722 19 6 0 2.936079 4.713989 11.333918 20 6 0 0.108862 6.431824 8.698280 21 6 0 -0.140709 6.388292 10.075658 22 6 0 0.780884 5.823542 10.942997 23 6 0 1.975858 5.299550 10.436794 24 6 0 2.241281 5.346974 9.064421 25 6 0 1.310563 5.910785 8.204371 26 6 0 0.048636 9.668731 2.734308 27 6 0 1.163739 9.371495 1.952155 28 6 0 1.248239 9.869672 0.660844 29 6 0 0.260977 10.664942 0.101222 30 6 0 -0.856145 10.968314 0.872961 31 6 0 -0.940071 10.468422 2.161389 32 1 0 4.072577 11.757378 5.945555 33 1 0 0.833760 12.504638 3.439952 34 1 0 1.010898 8.011560 5.298144 35 1 0 -2.196967 8.913809 4.110617 36 1 0 -2.752093 7.042101 8.928925 37 1 0 -1.053379 6.815286 10.477745 38 1 0 0.587741 5.792810 12.009294 39 1 0 3.170503 4.941051 8.680810 40 1 0 1.505594 5.945993 7.138821 41 1 0 1.961103 8.762108 2.357485 42 1 0 0.371489 11.034067 -0.911214 43 1 0 -1.661409 11.585863 0.492827 44 1 0 -0.929921 11.037473 4.890372 45 1 0 -0.180558 10.044675 6.162649 46 1 0 -0.400355 6.477148 3.649381 47 1 0 -2.176668 6.447446 3.604253 48 1 0 -1.273982 7.375090 2.391696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812487 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668727 4.225583 4.795386 0.000000 5 N 5.451261 3.862155 5.505893 2.817573 0.000000 6 N 5.964323 5.162254 6.106673 3.061935 1.347863 7 N 7.638918 5.300536 5.396074 4.410403 2.188717 8 N 2.556078 5.210592 7.473496 2.814932 4.366250 9 N 9.345680 12.642525 13.320333 9.083928 10.160884 10 C 7.241095 5.820616 5.998616 4.000387 2.080186 11 C 6.592620 3.995539 5.046121 3.737470 1.346784 12 C 4.075179 2.993285 5.795369 2.416991 1.447469 13 C 4.023020 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438607 3.838770 15 C 3.721648 3.835009 5.633532 2.918726 5.023696 16 C 1.736111 4.167578 7.189663 2.963586 4.262294 17 C 1.717803 6.239780 9.565122 5.029758 5.927388 18 C 2.540270 6.274443 8.847240 4.135903 5.337406 19 C 8.191179 11.527689 12.412878 8.053948 9.164554 20 C 3.985440 7.569797 9.577514 4.821897 6.046021 21 C 4.698978 8.635147 10.919515 6.138331 7.032204 22 C 6.073635 9.869581 11.738882 7.028573 7.942679 23 C 6.757474 10.156299 11.350371 6.832461 7.988739 24 C 6.293040 9.274047 10.067086 5.681485 7.135737 25 C 4.977014 7.951048 9.107982 4.543377 6.112734 26 C 5.237062 2.371049 3.619214 2.352039 2.970230 27 C 6.417506 3.622820 2.345904 2.645218 3.585946 28 C 7.574557 4.074608 1.341414 4.031147 4.587909 29 C 7.795017 3.615845 2.347386 4.941261 5.063943 30 C 6.858607 2.344686 3.605920 4.790696 4.646135 31 C 5.538889 1.354749 4.061480 3.675623 3.636230 32 H 8.038718 6.894538 6.636441 4.725455 3.121263 33 H 6.754531 3.384351 4.815608 4.217473 2.135532 34 H 4.199117 4.773209 5.746700 0.972994 3.152399 35 H 2.829163 2.244249 6.199513 3.356499 4.130040 36 H 2.454820 7.142162 10.642653 6.093896 6.854148 37 H 4.420246 8.619936 11.417842 6.630126 7.275149 38 H 6.774907 10.722388 12.778838 8.048630 8.790013 39 H 7.120350 9.737211 9.938530 5.872202 7.468950 40 H 4.915379 7.350872 8.113815 3.694181 5.616582 41 H 6.586026 4.512588 2.588241 2.256095 3.703533 42 H 8.827700 4.507116 2.584710 5.983616 6.025983 43 H 7.277508 2.555261 4.507296 5.756749 5.379096 44 H 4.107119 2.295195 6.117088 3.357882 2.080395 45 H 3.526750 3.831800 6.739165 2.716425 2.043910 46 H 4.207719 4.675073 5.557532 2.569203 5.122013 47 H 3.480700 4.404618 6.602549 3.911531 5.938933 48 H 4.616650 3.535901 4.887650 3.292832 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445102 6.412501 0.000000 9 N 9.187300 11.286092 7.630625 0.000000 10 C 1.319266 1.359560 5.729220 9.974795 0.000000 11 C 2.202693 1.318435 5.644421 11.343493 2.086656 12 C 2.429664 3.600910 3.344633 10.006655 3.469312 13 C 3.282591 4.356157 2.974259 10.028015 4.252068 14 C 4.606272 5.853761 2.479595 10.053842 5.702870 15 C 5.699468 6.843736 3.168288 10.355973 6.710112 16 C 4.722614 6.413071 1.300666 8.886851 5.981879 17 C 6.062979 8.056228 2.307917 7.753812 7.380582 18 C 5.262730 7.371943 1.381134 6.861521 6.567223 19 C 8.257918 10.411283 6.490062 1.157518 9.128546 20 C 5.646140 7.875320 2.466388 5.387253 6.872053 21 C 6.556763 8.807331 3.730868 4.830888 7.746921 22 C 7.279031 9.533149 4.876363 3.507831 8.363885 23 C 7.197597 9.411571 5.083731 2.596176 8.185864 24 C 6.375794 8.542286 4.250995 3.510536 7.358286 25 C 5.544803 7.731800 2.869671 4.834194 6.657059 26 C 3.988896 4.265092 4.440782 11.390518 4.584009 27 C 4.333692 4.299248 5.228582 11.614019 4.653607 28 C 5.404181 4.840019 6.577389 12.945493 5.479054 29 C 6.098803 5.321205 7.231382 14.002404 6.168823 30 C 5.859209 5.289535 6.687666 13.825571 6.115624 31 C 4.871774 4.781382 5.350089 12.581145 5.372562 32 H 2.098721 2.151035 6.354852 9.693594 1.080432 33 H 3.230820 2.148826 6.125850 12.279282 3.148068 34 H 3.145730 4.894209 2.016430 8.195080 4.254633 35 H 5.106458 6.114421 3.321550 10.946517 6.145306 36 H 6.938815 8.957003 3.349986 7.703600 8.245728 37 H 6.922222 9.127507 4.066649 5.637191 8.139933 38 H 8.110605 10.349060 5.836239 3.483979 9.167643 39 H 6.634320 8.688148 4.894491 3.489082 7.492614 40 H 5.128668 7.204169 2.519697 5.651248 6.210551 41 H 4.121993 4.353683 4.999508 10.842397 4.442593 42 H 7.036564 6.029477 8.306981 15.014309 6.979281 43 H 6.656186 5.978987 7.432211 14.713278 6.893953 44 H 3.259953 3.978602 4.038752 10.910567 4.128325 45 H 2.506881 4.192597 2.724892 9.139366 3.744306 46 H 5.565104 6.844477 2.972854 9.620344 6.558381 47 H 6.612048 7.847643 3.467783 10.532196 7.686546 48 H 6.028859 6.828323 4.173126 11.315526 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823321 3.914571 2.549920 1.534528 0.000000 16 C 5.431434 2.956391 2.519684 1.506435 2.483362 17 C 7.213076 4.762417 4.813720 3.913962 4.678813 18 C 6.666184 4.352934 4.273118 3.670948 4.347263 19 C 10.383260 8.933405 8.947523 8.927208 9.260071 20 C 7.384669 5.330346 5.292965 4.938429 5.479205 21 C 8.371004 6.359995 6.527517 6.144265 6.769313 22 C 9.253993 7.440815 7.598716 7.344159 7.883435 23 C 9.254762 7.635163 7.637338 7.540663 7.923026 24 C 8.372352 6.804358 6.617724 6.603145 6.862503 25 C 7.391589 5.607079 5.360123 5.240018 5.551723 26 C 3.205164 2.505047 1.524031 2.531403 3.009773 27 C 3.568173 3.563118 2.535887 3.625758 3.681612 28 C 4.203041 4.693195 3.806574 4.771997 4.693532 29 C 4.523695 5.048762 4.346820 5.122780 5.147423 30 C 4.237499 4.365209 3.842853 4.415302 4.688995 31 C 3.584152 3.090219 2.554047 3.111838 3.649196 32 H 3.129567 4.454426 5.178357 6.606807 7.553483 33 H 1.081597 2.861585 3.525865 4.817420 5.837188 34 H 4.281829 2.622213 1.931532 2.536922 3.106733 35 H 4.895393 2.768314 2.165949 1.093334 2.160867 36 H 8.138464 5.720363 5.872014 4.950008 5.679398 37 H 8.606624 6.502850 6.806560 6.303111 7.046351 38 H 10.092310 8.299541 8.558220 8.276059 8.865647 39 H 8.626560 7.271490 6.969341 7.084827 7.205660 40 H 6.838653 5.127644 4.648711 4.614747 4.772558 41 H 3.859469 3.810868 2.736482 3.877214 3.825178 42 H 5.346914 6.093337 5.429672 6.175237 6.117886 43 H 4.902184 5.042142 4.687620 5.084948 5.405948 44 H 2.748664 1.091606 2.187454 2.818662 4.240887 45 H 3.314490 1.091668 2.179275 2.761069 4.184079 46 H 5.981082 4.192753 2.765394 2.163005 1.091741 47 H 6.787350 4.713555 3.502545 2.171211 1.092239 48 H 5.787571 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237271 5.764051 10.336347 6.786026 27 C 4.890335 7.259065 6.597024 10.623137 7.434019 28 C 6.140719 8.543342 7.946924 11.972652 8.815745 29 C 6.575366 8.973370 8.566076 12.990130 9.583936 30 C 5.852804 8.173544 7.947323 12.764371 9.096516 31 C 4.503733 6.807731 6.584548 11.501014 7.754052 32 H 6.771829 7.996000 7.091436 8.940661 7.186797 33 H 5.693867 7.604685 7.196166 11.288431 8.065641 34 H 2.522478 4.278921 3.262422 7.142189 3.856185 35 H 2.120273 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599954 2.934400 37 H 4.817356 2.737932 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877934 4.636272 2.673106 3.405342 40 H 3.772837 4.023321 2.683260 4.600322 2.149140 41 H 4.929958 7.191078 6.352623 9.895160 7.004763 42 H 7.641058 10.040348 9.644634 14.016553 10.657954 43 H 6.484418 8.709546 8.627263 13.634105 9.850251 44 H 3.351609 5.078105 4.946092 9.820982 6.065577 45 H 2.564226 3.917462 3.498404 8.054295 4.423333 46 H 2.756047 4.794576 4.179190 8.561112 5.074716 47 H 2.696660 4.495617 4.398065 9.428296 5.583279 48 H 3.437404 5.712066 5.401927 10.235693 6.524953 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094187 9.062682 7.972177 6.755457 27 C 8.751708 9.673148 9.446130 8.242706 7.147607 28 C 10.133505 11.059488 10.815944 9.594845 8.519476 29 C 10.860040 11.885014 11.770824 10.608550 9.453289 30 C 10.304276 11.426031 11.472665 10.406418 9.166395 31 C 8.939916 10.082323 10.183428 9.165265 7.896520 32 H 7.977256 8.427341 8.140700 7.360316 6.849352 33 H 9.076997 10.046668 10.108090 9.211294 8.148984 34 H 5.175504 6.058440 5.889980 4.774799 3.598501 35 H 6.796187 8.068381 8.396181 7.547220 6.170878 36 H 2.926054 4.245386 5.259626 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344029 9.150907 8.790037 7.531576 6.537532 42 H 11.939720 12.955288 12.815458 11.634107 10.498750 43 H 11.007176 12.180936 12.313810 11.297210 10.025320 44 H 7.008918 8.169834 8.492944 7.736988 6.502713 45 H 5.355591 6.449345 6.740523 6.029426 4.845732 46 H 6.432134 7.417504 7.287119 6.130106 4.898565 47 H 6.784372 7.936846 8.077422 7.109342 5.797402 48 H 7.829518 8.930539 8.921487 7.809967 6.527730 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555776 5.486440 6.282395 7.062431 7.116609 33 H 3.026008 3.484108 3.852049 3.854825 3.435915 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020296 4.968305 5.018287 4.062168 36 H 7.288110 8.332776 9.610359 10.006594 9.160150 37 H 8.325707 9.172541 10.535571 11.145385 10.466060 38 H 10.066715 10.690407 12.076605 12.870378 12.364812 39 H 8.213275 8.302454 9.607615 10.716231 10.653840 40 H 5.948213 6.225146 7.577973 8.564190 8.370336 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973917 4.898678 4.949038 4.018684 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350396 3.701920 4.812322 5.528509 5.299701 47 H 4.010668 4.736857 5.666153 6.000052 5.444446 48 H 2.669736 3.181402 3.947201 4.292494 3.923316 31 32 33 34 35 31 C 0.000000 32 H 6.411548 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.881001 4.865389 0.000000 35 H 2.792149 7.124609 4.746488 3.537608 0.000000 36 H 7.798888 8.815354 8.533844 5.318132 5.198803 37 H 9.084053 8.440406 9.244488 5.702682 6.800876 38 H 11.008033 9.191795 10.887736 7.081063 8.937803 39 H 9.484276 7.399843 9.493936 5.053152 8.091922 40 H 7.156009 6.464169 7.559684 2.810584 5.629113 41 H 3.371464 5.128763 4.055758 3.180202 4.515089 42 H 3.388367 7.825376 4.616158 6.935453 6.025880 43 H 2.133801 7.914560 3.969328 6.558044 4.529360 44 H 2.787700 5.163009 2.714197 3.617901 2.592946 45 H 4.094692 4.590168 3.807013 2.510079 3.091213 46 H 4.293679 7.291116 6.156098 2.657908 3.062331 47 H 4.447391 8.528197 6.766037 3.933992 2.517889 48 H 3.119815 7.773034 5.643907 3.751428 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309960 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877829 10.191186 7.486492 5.567689 42 H 11.068915 12.228521 13.944786 11.703258 9.590503 43 H 9.643813 11.082720 13.086143 11.599309 9.274011 44 H 5.966005 7.004344 8.971556 8.267240 6.075395 45 H 4.824990 5.459928 7.269930 6.604371 4.538195 46 H 5.807188 6.867848 8.445874 6.358136 4.011354 47 H 5.388586 6.974379 8.872159 7.525483 5.128711 48 H 6.710519 8.108405 9.923095 8.076568 5.683622 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945761 4.491571 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530797 6.493094 6.136209 4.755740 4.369448 47 H 4.902372 6.922401 6.029080 4.927152 4.844574 48 H 3.520052 5.196624 4.635344 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216833099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3227 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3291 1971. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000045 -0.000004314 -0.000002112 2 9 -0.000001181 -0.000001844 -0.000000539 3 9 0.000001966 0.000004352 0.000001534 4 8 0.000000742 0.000001283 0.000000397 5 7 -0.000002811 0.000001033 0.000001508 6 7 -0.000003069 0.000002026 0.000001850 7 7 -0.000003994 0.000003214 0.000002870 8 7 0.000000771 -0.000001297 -0.000000846 9 7 0.000001204 0.000001584 0.000000382 10 6 -0.000003781 0.000003229 0.000002743 11 6 -0.000003556 0.000001790 0.000001990 12 6 -0.000001954 -0.000000328 0.000000448 13 6 -0.000000029 0.000000013 0.000000023 14 6 0.000000914 -0.000001541 -0.000001067 15 6 0.000002878 -0.000001173 -0.000001466 16 6 0.000000653 -0.000002258 -0.000001236 17 6 0.000000009 -0.000003938 -0.000001930 18 6 0.000000459 -0.000002232 -0.000001331 19 6 0.000001159 0.000000851 0.000000194 20 6 0.000000572 -0.000001449 -0.000000863 21 6 -0.000000164 -0.000002250 -0.000001073 22 6 -0.000000065 -0.000001451 -0.000000714 23 6 0.000000872 0.000000144 -0.000000259 24 6 0.000001664 0.000000945 -0.000000110 25 6 0.000001466 0.000000165 -0.000000397 26 6 0.000000221 0.000000658 0.000000262 27 6 0.000001046 0.000002240 0.000000774 28 6 0.000001193 0.000002825 0.000001012 29 6 0.000000580 0.000001865 0.000000744 30 6 -0.000000209 0.000000276 0.000000202 31 6 -0.000000381 -0.000000285 -0.000000045 32 1 -0.000004074 0.000004211 0.000003335 33 1 -0.000003527 0.000001341 0.000001704 34 1 0.000000689 0.000000852 0.000000209 35 1 0.000000314 -0.000002476 -0.000001325 36 1 -0.000000268 -0.000004895 -0.000002330 37 1 -0.000000894 -0.000003474 -0.000001425 38 1 -0.000000577 -0.000002103 -0.000000835 39 1 0.000002364 0.000002165 0.000000343 40 1 0.000002062 0.000000771 -0.000000249 41 1 0.000001514 0.000003030 0.000001029 42 1 0.000000738 0.000002363 0.000000937 43 1 -0.000000720 -0.000000532 -0.000000035 44 1 -0.000002634 -0.000001278 0.000000182 45 1 -0.000002198 -0.000000859 0.000000245 46 1 0.000003450 -0.000000204 -0.000001170 47 1 0.000003507 -0.000002274 -0.000002207 48 1 0.000003123 -0.000000769 -0.000001354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004895 RMS 0.000001852 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 0.000000032 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 27 DE= -3.73D-11 DEPred=-5.82D-11 R= 6.40D-01 Trust test= 6.40D-01 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00161 0.00282 0.00319 0.00383 0.00703 Eigenvalues --- 0.00985 0.01074 0.01169 0.01311 0.01622 Eigenvalues --- 0.01669 0.01799 0.01887 0.02087 0.02100 Eigenvalues --- 0.02150 0.02161 0.02186 0.02192 0.02197 Eigenvalues --- 0.02209 0.02214 0.02223 0.02233 0.02236 Eigenvalues --- 0.02247 0.02264 0.02270 0.02297 0.02385 Eigenvalues --- 0.02480 0.02490 0.02947 0.03542 0.04509 Eigenvalues --- 0.04799 0.04972 0.05371 0.05540 0.05579 Eigenvalues --- 0.05666 0.05919 0.06530 0.06755 0.07354 Eigenvalues --- 0.07533 0.08256 0.08478 0.09368 0.12697 Eigenvalues --- 0.15218 0.15568 0.15869 0.15947 0.15979 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16014 0.16028 0.16203 0.16689 0.17331 Eigenvalues --- 0.18855 0.19439 0.20827 0.22015 0.22161 Eigenvalues --- 0.22862 0.22908 0.23170 0.23583 0.24052 Eigenvalues --- 0.24528 0.24615 0.24751 0.24967 0.25004 Eigenvalues --- 0.25127 0.25255 0.25942 0.26255 0.26717 Eigenvalues --- 0.28471 0.29084 0.29578 0.30599 0.31497 Eigenvalues --- 0.33213 0.33267 0.34457 0.34571 0.34642 Eigenvalues --- 0.34696 0.34758 0.34975 0.35382 0.35446 Eigenvalues --- 0.35493 0.35502 0.35543 0.35594 0.35610 Eigenvalues --- 0.35687 0.35851 0.36131 0.36416 0.36653 Eigenvalues --- 0.38349 0.39076 0.40039 0.42194 0.42521 Eigenvalues --- 0.43006 0.43560 0.45804 0.46128 0.46531 Eigenvalues --- 0.46851 0.46909 0.47205 0.47348 0.47727 Eigenvalues --- 0.48089 0.49074 0.49710 0.50835 0.52552 Eigenvalues --- 0.53017 0.53685 0.54079 0.56010 0.60071 Eigenvalues --- 0.65177 0.68461 1.29847 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.41025900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80916 0.19084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 -0.00000 0.00000 0.00000 2.56010 R4 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 -0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 -0.00000 2.18739 R16 2.04172 0.00000 -0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 0.00000 2.06403 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 -0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 -0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 -0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 -0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 -0.00000 0.00000 0.00000 2.10639 A5 2.26040 0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 0.00000 1.95550 A9 2.00828 0.00000 -0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 -0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 -0.00000 0.00000 1.90657 A17 1.85649 0.00000 -0.00000 0.00000 0.00000 1.85649 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 0.00000 -0.00000 0.00000 0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 -0.00000 0.00000 0.00000 1.91530 A22 1.93096 -0.00000 -0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 -0.00000 0.00000 -0.00000 1.86501 A24 1.92153 0.00000 0.00000 -0.00000 0.00000 1.92153 A25 1.90483 -0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 -0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 -0.00000 0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 -0.00000 0.00000 -0.00000 1.91106 A31 1.91085 0.00000 -0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 -0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 -0.00000 -0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 -0.00000 0.00000 1.89784 A38 1.89472 0.00000 -0.00000 0.00000 -0.00000 1.89472 A39 1.98745 0.00000 -0.00000 0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 -0.00000 0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 -0.00000 0.00000 2.16297 A42 1.92616 0.00000 0.00000 -0.00000 0.00000 1.92616 A43 2.11156 -0.00000 -0.00000 0.00000 -0.00000 2.11156 A44 2.24517 0.00000 0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 0.00000 -0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 -0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 -0.00000 0.00000 -0.00000 0.00000 2.09050 A50 2.08108 0.00000 -0.00000 0.00000 0.00000 2.08108 A51 2.10562 0.00000 0.00000 0.00000 0.00000 2.10562 A52 2.09693 0.00000 -0.00000 0.00000 0.00000 2.09693 A53 2.08045 -0.00000 -0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.258805D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963349 7.933992 6.651637 2 9 0 -2.033484 10.791891 2.892938 3 9 0 2.330435 9.570817 -0.073272 4 8 0 1.107540 8.410835 4.416125 5 7 0 1.139986 11.152626 5.064389 6 7 0 2.168744 10.875919 5.890117 7 7 0 2.738528 12.508541 4.434594 8 7 0 -0.478881 7.355815 6.488332 9 7 0 3.707010 4.241680 12.056716 10 6 0 3.100284 11.713525 5.476459 11 6 0 1.500074 12.121397 4.200880 12 6 0 -0.086700 10.387082 5.130329 13 6 0 -0.047049 9.169788 4.171170 14 6 0 -1.327772 8.298336 4.357738 15 6 0 -1.293608 7.068917 3.440057 16 6 0 -1.457886 7.852546 5.790807 17 6 0 -2.195274 7.250130 8.027588 18 6 0 -0.874476 7.014118 7.766721 19 6 0 2.936081 4.713996 11.333920 20 6 0 0.108862 6.431824 8.698280 21 6 0 -0.140712 6.388288 10.075657 22 6 0 0.780882 5.823541 10.942997 23 6 0 1.975859 5.299555 10.436795 24 6 0 2.241284 5.346983 9.064423 25 6 0 1.310565 5.910791 8.204372 26 6 0 0.048636 9.668731 2.734309 27 6 0 1.163738 9.371494 1.952154 28 6 0 1.248238 9.869672 0.660843 29 6 0 0.260977 10.664944 0.101222 30 6 0 -0.856145 10.968317 0.872962 31 6 0 -0.940070 10.468424 2.161391 32 1 0 4.072582 11.757370 5.945552 33 1 0 0.833763 12.504638 3.439954 34 1 0 1.010898 8.011558 5.298143 35 1 0 -2.196967 8.913812 4.110618 36 1 0 -2.752097 7.042089 8.928921 37 1 0 -1.053385 6.815278 10.477743 38 1 0 0.587736 5.792806 12.009293 39 1 0 3.170509 4.941064 8.680813 40 1 0 1.505599 5.946002 7.138823 41 1 0 1.961101 8.762105 2.357483 42 1 0 0.371488 11.034069 -0.911213 43 1 0 -1.661409 11.585868 0.492830 44 1 0 -0.929918 11.037473 4.890374 45 1 0 -0.180556 10.044673 6.162650 46 1 0 -0.400360 6.477149 3.649378 47 1 0 -2.176673 6.447449 3.604252 48 1 0 -1.273987 7.375093 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812490 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668729 4.225583 4.795386 0.000000 5 N 5.451268 3.862155 5.505893 2.817573 0.000000 6 N 5.964330 5.162253 6.106672 3.061934 1.347863 7 N 7.638925 5.300536 5.396074 4.410403 2.188717 8 N 2.556078 5.210591 7.473496 2.814931 4.366247 9 N 9.345680 12.642522 13.320334 9.083927 10.160877 10 C 7.241102 5.820615 5.998616 4.000387 2.080186 11 C 6.592626 3.995539 5.046122 3.737470 1.346784 12 C 4.075185 2.993285 5.795369 2.416992 1.447469 13 C 4.023023 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438607 3.838770 15 C 3.721644 3.835009 5.633531 2.918726 5.023695 16 C 1.736111 4.167578 7.189663 2.963587 4.262295 17 C 1.717803 6.239782 9.565122 5.029759 5.927393 18 C 2.540270 6.274443 8.847241 4.135904 5.337406 19 C 8.191179 11.527687 12.412879 8.053947 9.164548 20 C 3.985440 7.569797 9.577515 4.821897 6.046019 21 C 4.698978 8.635147 10.919516 6.138333 7.032205 22 C 6.073635 9.869580 11.738884 7.028574 7.942678 23 C 6.757474 10.156297 11.350371 6.832460 7.988734 24 C 6.293041 9.274044 10.067085 5.681482 7.135729 25 C 4.977014 7.951046 9.107981 4.543375 6.112726 26 C 5.237064 2.371049 3.619214 2.352039 2.970230 27 C 6.417508 3.622820 2.345904 2.645218 3.585945 28 C 7.574558 4.074608 1.341414 4.031147 4.587909 29 C 7.795018 3.615845 2.347386 4.941261 5.063943 30 C 6.858610 2.344686 3.605920 4.790696 4.646135 31 C 5.538892 1.354749 4.061480 3.675623 3.636230 32 H 8.038725 6.894537 6.636440 4.725454 3.121263 33 H 6.754538 3.384351 4.815609 4.217474 2.135532 34 H 4.199119 4.773209 5.746701 0.972994 3.152398 35 H 2.829163 2.244250 6.199513 3.356499 4.130040 36 H 2.454820 7.142165 10.642654 6.093897 6.854154 37 H 4.420245 8.619937 11.417844 6.630129 7.275154 38 H 6.774907 10.722387 12.778840 8.048632 8.790014 39 H 7.120350 9.737208 9.938528 5.872198 7.468939 40 H 4.915379 7.350870 8.113812 3.694176 5.616572 41 H 6.586026 4.512588 2.588241 2.256095 3.703534 42 H 8.827701 4.507116 2.584710 5.983616 6.025982 43 H 7.277510 2.555261 4.507296 5.756749 5.379095 44 H 4.107126 2.295195 6.117088 3.357882 2.080395 45 H 3.526758 3.831800 6.739165 2.716425 2.043910 46 H 4.207715 4.675072 5.557530 2.569203 5.122013 47 H 3.480693 4.404617 6.602548 3.911531 5.938933 48 H 4.616647 3.535900 4.887650 3.292833 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445100 6.412499 0.000000 9 N 9.187292 11.286084 7.630625 0.000000 10 C 1.319266 1.359560 5.729218 9.974786 0.000000 11 C 2.202693 1.318435 5.644419 11.343486 2.086656 12 C 2.429664 3.600910 3.344630 10.006650 3.469312 13 C 3.282590 4.356157 2.974258 10.028013 4.252068 14 C 4.606272 5.853761 2.479595 10.053843 5.702870 15 C 5.699468 6.843736 3.168291 10.355977 6.710112 16 C 4.722615 6.413072 1.300666 8.886851 5.981880 17 C 6.062985 8.056233 2.307917 7.753812 7.380588 18 C 5.262731 7.371943 1.381134 6.861522 6.567224 19 C 8.257911 10.411276 6.490062 1.157518 9.128538 20 C 5.646138 7.875318 2.466388 5.387254 6.872051 21 C 6.556765 8.807333 3.730868 4.830889 7.746923 22 C 7.279031 9.533148 4.876363 3.507831 8.363885 23 C 7.197591 9.411565 5.083731 2.596176 8.185858 24 C 6.375784 8.542276 4.250995 3.510536 7.358275 25 C 5.544794 7.731792 2.869671 4.834194 6.657050 26 C 3.988895 4.265092 4.440782 11.390517 4.584008 27 C 4.333692 4.299248 5.228582 11.614018 4.653606 28 C 5.404180 4.840019 6.577388 12.945493 5.479053 29 C 6.098802 5.321204 7.231382 14.002403 6.168822 30 C 5.859209 5.289535 6.687665 13.825570 6.115623 31 C 4.871773 4.781382 5.350089 12.581143 5.372561 32 H 2.098721 2.151035 6.354850 9.693584 1.080432 33 H 3.230820 2.148826 6.125848 12.279276 3.148068 34 H 3.145727 4.894208 2.016430 8.195079 4.254631 35 H 5.106458 6.114421 3.321550 10.946517 6.145306 36 H 6.938823 8.957010 3.349986 7.703600 8.245736 37 H 6.922228 9.127513 4.066649 5.637191 8.139940 38 H 8.110607 10.349061 5.836239 3.483979 9.167646 39 H 6.634306 8.688135 4.894492 3.489083 7.492598 40 H 5.128655 7.204157 2.519697 5.651248 6.210538 41 H 4.121992 4.353683 4.999508 10.842397 4.442592 42 H 7.036563 6.029477 8.306981 15.014308 6.979280 43 H 6.656185 5.978986 7.432211 14.713276 6.893952 44 H 3.259953 3.978602 4.038750 10.910562 4.128325 45 H 2.506882 4.192597 2.724889 9.139361 3.744307 46 H 5.565104 6.844477 2.972857 9.620351 6.558381 47 H 6.612047 7.847643 3.467786 10.532202 7.686546 48 H 6.028858 6.828323 4.173128 11.315531 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823321 3.914571 2.549920 1.534528 0.000000 16 C 5.431435 2.956392 2.519685 1.506435 2.483362 17 C 7.213081 4.762421 4.813721 3.913962 4.678811 18 C 6.666184 4.352935 4.273118 3.670949 4.347263 19 C 10.383254 8.933401 8.947521 8.927209 9.260075 20 C 7.384667 5.330345 5.292965 4.938430 5.479207 21 C 8.371005 6.359995 6.527517 6.144265 6.769314 22 C 9.253992 7.440814 7.598716 7.344159 7.883437 23 C 9.254757 7.635159 7.637337 7.540663 7.923030 24 C 8.372343 6.804352 6.617721 6.603146 6.862508 25 C 7.391582 5.607073 5.360121 5.240018 5.551727 26 C 3.205164 2.505047 1.524031 2.531403 3.009773 27 C 3.568173 3.563119 2.535887 3.625758 3.681612 28 C 4.203041 4.693195 3.806574 4.771996 4.693531 29 C 4.523695 5.048762 4.346820 5.122780 5.147422 30 C 4.237499 4.365209 3.842853 4.415302 4.688994 31 C 3.584151 3.090219 2.554047 3.111838 3.649195 32 H 3.129567 4.454426 5.178356 6.606806 7.553482 33 H 1.081597 2.861584 3.525866 4.817420 5.837188 34 H 4.281828 2.622212 1.931532 2.536923 3.106735 35 H 4.895392 2.768314 2.165949 1.093334 2.160867 36 H 8.138470 5.720368 5.872016 4.950008 5.679396 37 H 8.606629 6.502853 6.806562 6.303111 7.046351 38 H 10.092311 8.299541 8.558220 8.276059 8.865649 39 H 8.626548 7.271482 6.969337 7.084828 7.205666 40 H 6.838643 5.127636 4.648707 4.614748 4.772564 41 H 3.859469 3.810868 2.736482 3.877214 3.825178 42 H 5.346914 6.093337 5.429672 6.175237 6.117885 43 H 4.902184 5.042142 4.687620 5.084948 5.405947 44 H 2.748664 1.091606 2.187454 2.818662 4.240887 45 H 3.314489 1.091668 2.179275 2.761070 4.184079 46 H 5.981082 4.192753 2.765394 2.163005 1.091741 47 H 6.787350 4.713556 3.502545 2.171211 1.092239 48 H 5.787570 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721980 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237272 5.764051 10.336346 6.786025 27 C 4.890335 7.259066 6.597025 10.623137 7.434019 28 C 6.140719 8.543342 7.946924 11.972651 8.815745 29 C 6.575366 8.973371 8.566076 12.990129 9.583936 30 C 5.852804 8.173546 7.947323 12.764370 9.096516 31 C 4.503733 6.807733 6.584548 11.501013 7.754052 32 H 6.771830 7.996006 7.091437 8.940653 7.186795 33 H 5.693867 7.604690 7.196166 11.288425 8.065639 34 H 2.522478 4.278923 3.262423 7.142189 3.856185 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817356 2.737931 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772837 4.023321 2.683260 4.600322 2.149140 41 H 4.929958 7.191079 6.352623 9.895160 7.004763 42 H 7.641058 10.040349 9.644634 14.016552 10.657953 43 H 6.484418 8.709547 8.627263 13.634103 9.850250 44 H 3.351610 5.078110 4.946093 9.820977 6.065575 45 H 2.564227 3.917468 3.498405 8.054289 4.423331 46 H 2.756048 4.794574 4.179191 8.561118 5.074719 47 H 2.696660 4.495614 4.398066 9.428302 5.583281 48 H 3.437404 5.712064 5.401928 10.235698 6.524955 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094187 9.062681 7.972174 6.755455 27 C 8.751709 9.673149 9.446130 8.242705 7.147605 28 C 10.133506 11.059489 10.815944 9.594843 8.519475 29 C 10.860041 11.885014 11.770823 10.608548 9.453287 30 C 10.304276 11.426031 11.472663 10.406416 9.166393 31 C 8.939916 10.082323 10.183426 9.165263 7.896519 32 H 7.977259 8.427341 8.140693 7.360304 6.849342 33 H 9.076998 10.046667 10.108085 9.211286 8.148978 34 H 5.175505 6.058441 5.889980 4.774797 3.598499 35 H 6.796186 8.068380 8.396180 7.547220 6.170878 36 H 2.926054 4.245385 5.259626 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344030 9.150909 8.790037 7.531574 6.537530 42 H 11.939721 12.955289 12.815457 11.634105 10.498749 43 H 11.007177 12.180936 12.313809 11.297208 10.025318 44 H 7.008918 8.169833 8.492940 7.736982 6.502708 45 H 5.355592 6.449344 6.740518 6.029419 4.845725 46 H 6.432137 7.417508 7.287124 6.130112 4.898571 47 H 6.784373 7.936849 8.077427 7.109349 5.797408 48 H 7.829520 8.930542 8.921491 7.809972 6.527734 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555775 5.486439 6.282394 7.062430 7.116608 33 H 3.026008 3.484109 3.852050 3.854826 3.435915 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020296 4.968305 5.018287 4.062169 36 H 7.288112 8.332777 9.610360 10.006595 9.160151 37 H 8.325708 9.172543 10.535574 11.145387 10.466062 38 H 10.066716 10.690409 12.076606 12.870379 12.364812 39 H 8.213272 8.302451 9.607612 10.716228 10.653837 40 H 5.948209 6.225143 7.577971 8.564188 8.370334 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973917 4.898679 4.949038 4.018684 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350395 3.701919 4.812320 5.528508 5.299700 47 H 4.010668 4.736857 5.666152 6.000051 5.444446 48 H 2.669736 3.181401 3.947200 4.292493 3.923315 31 32 33 34 35 31 C 0.000000 32 H 6.411547 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.880999 4.865388 0.000000 35 H 2.792149 7.124609 4.746488 3.537608 0.000000 36 H 7.798890 8.815362 8.533850 5.318134 5.198803 37 H 9.084054 8.440413 9.244492 5.702684 6.800875 38 H 11.008033 9.191797 10.887736 7.081064 8.937803 39 H 9.484273 7.399825 9.493926 5.053149 8.091922 40 H 7.156006 6.464155 7.559676 2.810579 5.629113 41 H 3.371464 5.128762 4.055759 3.180202 4.515089 42 H 3.388367 7.825374 4.616158 6.935453 6.025881 43 H 2.133801 7.914559 3.969327 6.558044 4.529360 44 H 2.787700 5.163009 2.714197 3.617900 2.592946 45 H 4.094692 4.590168 3.807013 2.510078 3.091213 46 H 4.293678 7.291115 6.156098 2.657910 3.062330 47 H 4.447390 8.528197 6.766037 3.933994 2.517889 48 H 3.119814 7.773034 5.643907 3.751430 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309960 0.000000 38 H 4.712100 2.466653 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877831 10.191188 7.486489 5.567686 42 H 11.068917 12.228523 13.944787 11.703255 9.590501 43 H 9.643815 11.082721 13.086144 11.599306 9.274009 44 H 5.966011 7.004346 8.971556 8.267232 6.075388 45 H 4.824996 5.459931 7.269930 6.604362 4.538186 46 H 5.807185 6.867849 8.445878 6.358144 4.011361 47 H 5.388581 6.974378 8.872160 7.525491 5.128719 48 H 6.710516 8.108405 9.923097 8.076574 5.683628 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945761 4.491571 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530795 6.493093 6.136208 4.755740 4.369449 47 H 4.902371 6.922401 6.029079 4.927152 4.844575 48 H 3.520052 5.196623 4.635343 4.446887 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216856316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000004 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1278 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 955. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3113 1521. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 2 cycles NFock= 2 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000086 -0.000004255 -0.000002081 2 9 -0.000001196 -0.000001853 -0.000000551 3 9 0.000001982 0.000004373 0.000001550 4 8 0.000000754 0.000001298 0.000000425 5 7 -0.000002755 0.000000939 0.000001546 6 7 -0.000003121 0.000002116 0.000001801 7 7 -0.000003907 0.000003229 0.000002852 8 7 0.000000711 -0.000001459 -0.000000833 9 7 0.000001176 0.000001537 0.000000353 10 6 -0.000003816 0.000003231 0.000002816 11 6 -0.000003603 0.000001759 0.000002015 12 6 -0.000001914 -0.000000331 0.000000429 13 6 -0.000000049 0.000000022 0.000000023 14 6 0.000000895 -0.000001577 -0.000001116 15 6 0.000002895 -0.000001172 -0.000001456 16 6 0.000000734 -0.000002266 -0.000001203 17 6 0.000000053 -0.000003845 -0.000001871 18 6 0.000000491 -0.000002220 -0.000001446 19 6 0.000001295 0.000000812 0.000000327 20 6 0.000000572 -0.000001448 -0.000000835 21 6 -0.000000146 -0.000002186 -0.000001127 22 6 -0.000000146 -0.000001369 -0.000000676 23 6 0.000000819 0.000000158 -0.000000298 24 6 0.000001657 0.000000887 -0.000000228 25 6 0.000001397 0.000000161 -0.000000407 26 6 0.000000203 0.000000651 0.000000273 27 6 0.000001077 0.000002258 0.000000773 28 6 0.000001180 0.000002831 0.000001002 29 6 0.000000575 0.000001860 0.000000750 30 6 -0.000000211 0.000000246 0.000000189 31 6 -0.000000394 -0.000000277 -0.000000056 32 1 -0.000004075 0.000004232 0.000003339 33 1 -0.000003541 0.000001349 0.000001666 34 1 0.000000681 0.000000846 0.000000204 35 1 0.000000303 -0.000002470 -0.000001328 36 1 -0.000000264 -0.000004858 -0.000002329 37 1 -0.000000857 -0.000003440 -0.000001417 38 1 -0.000000548 -0.000002079 -0.000000809 39 1 0.000002362 0.000002108 0.000000346 40 1 0.000002051 0.000000737 -0.000000235 41 1 0.000001528 0.000003044 0.000001040 42 1 0.000000736 0.000002358 0.000000938 43 1 -0.000000726 -0.000000549 -0.000000042 44 1 -0.000002648 -0.000001277 0.000000168 45 1 -0.000002202 -0.000000865 0.000000244 46 1 0.000003448 -0.000000200 -0.000001166 47 1 0.000003504 -0.000002276 -0.000002204 48 1 0.000003124 -0.000000770 -0.000001355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004858 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000082 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 19 28 DE= 4.00D-11 DEPred=-3.26D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00150 0.00253 0.00313 0.00385 0.00676 Eigenvalues --- 0.00891 0.00983 0.01168 0.01298 0.01620 Eigenvalues --- 0.01691 0.01805 0.01912 0.02096 0.02102 Eigenvalues --- 0.02151 0.02160 0.02189 0.02191 0.02201 Eigenvalues --- 0.02209 0.02215 0.02221 0.02234 0.02241 Eigenvalues --- 0.02245 0.02264 0.02271 0.02296 0.02400 Eigenvalues --- 0.02485 0.02500 0.02905 0.03510 0.04549 Eigenvalues --- 0.04753 0.05037 0.05417 0.05512 0.05567 Eigenvalues --- 0.05667 0.05891 0.06559 0.06957 0.07166 Eigenvalues --- 0.07647 0.08260 0.08553 0.09503 0.12710 Eigenvalues --- 0.15052 0.15475 0.15894 0.15959 0.15981 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16016 0.16027 0.16196 0.16762 0.17192 Eigenvalues --- 0.18861 0.19648 0.20805 0.22015 0.22119 Eigenvalues --- 0.22742 0.22930 0.23308 0.23606 0.24099 Eigenvalues --- 0.24583 0.24724 0.24782 0.24966 0.25011 Eigenvalues --- 0.25126 0.25309 0.25953 0.26348 0.26563 Eigenvalues --- 0.28632 0.29092 0.29528 0.30549 0.31496 Eigenvalues --- 0.33241 0.33466 0.34339 0.34563 0.34615 Eigenvalues --- 0.34667 0.34725 0.34987 0.35391 0.35468 Eigenvalues --- 0.35496 0.35535 0.35544 0.35595 0.35609 Eigenvalues --- 0.35681 0.35847 0.36113 0.36352 0.36779 Eigenvalues --- 0.38695 0.39184 0.39951 0.42205 0.42530 Eigenvalues --- 0.43048 0.43494 0.45805 0.45972 0.46526 Eigenvalues --- 0.46911 0.46993 0.47172 0.47543 0.47742 Eigenvalues --- 0.48079 0.49482 0.49742 0.51172 0.52618 Eigenvalues --- 0.53016 0.53698 0.54125 0.56086 0.60125 Eigenvalues --- 0.65149 0.68294 1.29964 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.66429697D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27946 0.72054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 -0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 -0.00000 0.00000 -0.00000 0.00000 2.53490 R5 2.65174 0.00000 -0.00000 0.00000 -0.00000 2.65174 R6 1.83869 0.00000 -0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 -0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 -0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 -0.00000 0.00000 -0.00000 2.04172 R17 2.04392 0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 -0.00000 0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 0.00000 2.94851 R22 2.88000 0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 -0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 -0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 -0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 -0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 -0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 -0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 -0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 -0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 -0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 -0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 -0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 0.00000 -0.00000 0.00000 -0.00000 1.95550 A9 2.00828 0.00000 -0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 -0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 -0.00000 -0.00000 0.00000 0.00000 1.90657 A17 1.85649 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.398845D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963348 7.933998 6.651640 2 9 0 -2.033486 10.791888 2.892934 3 9 0 2.330438 9.570817 -0.073271 4 8 0 1.107539 8.410838 4.416127 5 7 0 1.139983 11.152627 5.064391 6 7 0 2.168738 10.875922 5.890124 7 7 0 2.738529 12.508538 4.434598 8 7 0 -0.478882 7.355815 6.488331 9 7 0 3.707011 4.241675 12.056712 10 6 0 3.100279 11.713526 5.476468 11 6 0 1.500076 12.121395 4.200880 12 6 0 -0.086704 10.387084 5.130328 13 6 0 -0.047051 9.169789 4.171170 14 6 0 -1.327772 8.298336 4.357738 15 6 0 -1.293607 7.068916 3.440058 16 6 0 -1.457886 7.852547 5.790807 17 6 0 -2.195272 7.250136 8.027590 18 6 0 -0.874475 7.014120 7.766722 19 6 0 2.936082 4.713992 11.333917 20 6 0 0.108863 6.431825 8.698279 21 6 0 -0.140709 6.388290 10.075657 22 6 0 0.780885 5.823542 10.942996 23 6 0 1.975860 5.299553 10.436793 24 6 0 2.241283 5.346979 9.064421 25 6 0 1.310564 5.910789 8.204370 26 6 0 0.048635 9.668731 2.734308 27 6 0 1.163738 9.371495 1.952154 28 6 0 1.248239 9.869672 0.660844 29 6 0 0.260977 10.664942 0.101221 30 6 0 -0.856145 10.968314 0.872960 31 6 0 -0.940071 10.468422 2.161388 32 1 0 4.072576 11.757372 5.945565 33 1 0 0.833769 12.504633 3.439949 34 1 0 1.010896 8.011560 5.298144 35 1 0 -2.196968 8.913810 4.110617 36 1 0 -2.752093 7.042098 8.928925 37 1 0 -1.053381 6.815282 10.477744 38 1 0 0.587741 5.792808 12.009293 39 1 0 3.170507 4.941058 8.680809 40 1 0 1.505597 5.945999 7.138821 41 1 0 1.961102 8.762107 2.357485 42 1 0 0.371489 11.034067 -0.911214 43 1 0 -1.661410 11.585863 0.492825 44 1 0 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6.239782 9.565122 5.029757 5.927387 18 C 2.540270 6.274444 8.847239 4.135902 5.337404 19 C 8.191180 11.527689 12.412876 8.053947 9.164549 20 C 3.985440 7.569798 9.577513 4.821896 6.046018 21 C 4.698978 8.635149 10.919514 6.138331 7.032203 22 C 6.073635 9.869582 11.738881 7.028573 7.942677 23 C 6.757474 10.156299 11.350368 6.832459 7.988734 24 C 6.293041 9.274046 10.067083 5.681483 7.135731 25 C 4.977014 7.951048 9.107979 4.543375 6.112728 26 C 5.237063 2.371049 3.619214 2.352039 2.970232 27 C 6.417507 3.622820 2.345904 2.645218 3.585946 28 C 7.574558 4.074608 1.341414 4.031147 4.587910 29 C 7.795018 3.615845 2.347386 4.941261 5.063945 30 C 6.858609 2.344686 3.605920 4.790696 4.646138 31 C 5.538891 1.354749 4.061480 3.675623 3.636233 32 H 8.038716 6.894542 6.636448 4.725454 3.121263 33 H 6.754536 3.384357 4.815600 4.217468 2.135533 34 H 4.199117 4.773209 5.746700 0.972994 3.152397 35 H 2.829163 2.244250 6.199514 3.356499 4.130040 36 H 2.454820 7.142164 10.642653 6.093895 6.854147 37 H 4.420246 8.619939 11.417842 6.630126 7.275150 38 H 6.774907 10.722389 12.778837 8.048630 8.790012 39 H 7.120350 9.737210 9.938526 5.872199 7.468942 40 H 4.915379 7.350871 8.113811 3.694177 5.616575 41 H 6.586026 4.512588 2.588241 2.256095 3.703533 42 H 8.827702 4.507116 2.584710 5.983616 6.025985 43 H 7.277510 2.555261 4.507296 5.756749 5.379099 44 H 4.107124 2.295195 6.117086 3.357882 2.080396 45 H 3.526750 3.831799 6.739165 2.716426 2.043910 46 H 4.207718 4.675072 5.557531 2.569203 5.122012 47 H 3.480698 4.404617 6.602549 3.911531 5.938932 48 H 4.616649 3.535900 4.887651 3.292833 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445098 6.412496 0.000000 9 N 9.187292 11.286081 7.630625 0.000000 10 C 1.319265 1.359559 5.729215 9.974783 0.000000 11 C 2.202693 1.318435 5.644419 11.343485 2.086656 12 C 2.429664 3.600910 3.344633 10.006654 3.469312 13 C 3.282592 4.356156 2.974259 10.028014 4.252068 14 C 4.606271 5.853761 2.479595 10.053843 5.702869 15 C 5.699468 6.843736 3.168289 10.355974 6.710112 16 C 4.722612 6.413070 1.300666 8.886851 5.981876 17 C 6.062975 8.056226 2.307917 7.753813 7.380578 18 C 5.262725 7.371939 1.381134 6.861522 6.567218 19 C 8.257910 10.411272 6.490062 1.157518 9.128534 20 C 5.646133 7.875314 2.466388 5.387254 6.872045 21 C 6.556758 8.807326 3.730868 4.830889 7.746914 22 C 7.279025 9.533142 4.876363 3.507831 8.363877 23 C 7.197590 9.411561 5.083731 2.596176 8.185853 24 C 6.375785 8.542274 4.250995 3.510536 7.358274 25 C 5.544795 7.731789 2.869670 4.834194 6.657048 26 C 3.988899 4.265093 4.440782 11.390517 4.584012 27 C 4.333697 4.299248 5.228582 11.614017 4.653610 28 C 5.404186 4.840021 6.577388 12.945491 5.479059 29 C 6.098807 5.321209 7.231382 14.002402 6.168828 30 C 5.859214 5.289540 6.687666 13.825570 6.115630 31 C 4.871778 4.781386 5.350089 12.581145 5.372567 32 H 2.098721 2.151035 6.354846 9.693579 1.080432 33 H 3.230820 2.148826 6.125848 12.279276 3.148068 34 H 3.145728 4.894205 2.016429 8.195079 4.254629 35 H 5.106458 6.114423 3.321550 10.946517 6.145306 36 H 6.938811 8.957002 3.349986 7.703600 8.245724 37 H 6.922218 9.127506 4.066650 5.637191 8.139929 38 H 8.110600 10.349055 5.836239 3.483979 9.167636 39 H 6.634311 8.688134 4.894491 3.489083 7.492600 40 H 5.128659 7.204156 2.519697 5.651248 6.210539 41 H 4.121997 4.353680 4.999507 10.842394 4.442595 42 H 7.036569 6.029482 8.306981 15.014307 6.979287 43 H 6.656190 5.978993 7.432212 14.713277 6.893959 44 H 3.259952 3.978602 4.038755 10.910568 4.128325 45 H 2.506880 4.192597 2.724892 9.139368 3.744306 46 H 5.565104 6.844475 2.972855 9.620346 6.558380 47 H 6.612047 7.847642 3.467783 10.532198 7.686545 48 H 6.028860 6.828324 4.173127 11.315528 6.889995 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332636 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823320 3.914571 2.549920 1.534528 0.000000 16 C 5.431434 2.956392 2.519684 1.506435 2.483362 17 C 7.213076 4.762418 4.813720 3.913962 4.678813 18 C 6.666182 4.352935 4.273118 3.670948 4.347263 19 C 10.383253 8.933405 8.947522 8.927208 9.260072 20 C 7.384665 5.330347 5.292965 4.938429 5.479206 21 C 8.371002 6.359996 6.527517 6.144265 6.769313 22 C 9.253990 7.440816 7.598716 7.344159 7.883435 23 C 9.254756 7.635163 7.637338 7.540663 7.923027 24 C 8.372343 6.804357 6.617723 6.603145 6.862504 25 C 7.391582 5.607077 5.360122 5.240018 5.551724 26 C 3.205164 2.505047 1.524031 2.531403 3.009773 27 C 3.568171 3.563118 2.535887 3.625758 3.681612 28 C 4.203039 4.693195 3.806574 4.771997 4.693532 29 C 4.523696 5.048762 4.346820 5.122781 5.147423 30 C 4.237503 4.365209 3.842853 4.415302 4.688995 31 C 3.584155 3.090219 2.554047 3.111838 3.649195 32 H 3.129567 4.454426 5.178357 6.606806 7.553482 33 H 1.081597 2.861585 3.525864 4.817420 5.837187 34 H 4.281825 2.622213 1.931532 2.536922 3.106733 35 H 4.895394 2.768314 2.165949 1.093334 2.160867 36 H 8.138465 5.720364 5.872015 4.950008 5.679398 37 H 8.606625 6.502853 6.806562 6.303112 7.046351 38 H 10.092308 8.299543 8.558220 8.276059 8.865647 39 H 8.626549 7.271488 6.969339 7.084827 7.205661 40 H 6.838644 5.127641 4.648708 4.614747 4.772560 41 H 3.859464 3.810868 2.736482 3.877214 3.825179 42 H 5.346915 6.093337 5.429672 6.175238 6.117886 43 H 4.902189 5.042142 4.687620 5.084948 5.405948 44 H 2.748665 1.091606 2.187454 2.818664 4.240888 45 H 3.314490 1.091668 2.179275 2.761068 4.184079 46 H 5.981080 4.192753 2.765394 2.163005 1.091741 47 H 6.787350 4.713555 3.502545 2.171211 1.092239 48 H 5.787570 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721980 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456427 2.420365 25 C 4.154519 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237271 5.764051 10.336346 6.786025 27 C 4.890335 7.259065 6.597024 10.623135 7.434018 28 C 6.140719 8.543342 7.946924 11.972650 8.815744 29 C 6.575367 8.973371 8.566076 12.990129 9.583936 30 C 5.852805 8.173545 7.947323 12.764371 9.096516 31 C 4.503734 6.807732 6.584548 11.501014 7.754052 32 H 6.771825 7.995994 7.091429 8.940647 7.186787 33 H 5.693868 7.604688 7.196165 11.288425 8.065639 34 H 2.522477 4.278920 3.262421 7.142188 3.856183 35 H 2.120274 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817356 2.737931 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772837 4.023321 2.683260 4.600322 2.149140 41 H 4.929958 7.191077 6.352621 9.895158 7.004761 42 H 7.641058 10.040349 9.644634 14.016551 10.657953 43 H 6.484418 8.709547 8.627263 13.634104 9.850251 44 H 3.351612 5.078110 4.946096 9.820983 6.065580 45 H 2.564226 3.917463 3.498405 8.054296 4.423334 46 H 2.756048 4.794576 4.179190 8.561113 5.074716 47 H 2.696660 4.495616 4.398065 9.428297 5.583279 48 H 3.437404 5.712066 5.401927 10.235694 6.524954 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094187 9.062681 7.972175 6.755455 27 C 8.751708 9.673148 9.446129 8.242704 7.147604 28 C 10.133504 11.059487 10.815942 9.594842 8.519474 29 C 10.860040 11.885014 11.770823 10.608548 9.453287 30 C 10.304276 11.426031 11.472664 10.406416 9.166394 31 C 8.939917 10.082323 10.183427 9.165263 7.896519 32 H 7.977247 8.427330 8.140687 7.360301 6.849339 33 H 9.076998 10.046666 10.108085 9.211286 8.148977 34 H 5.175503 6.058440 5.889979 4.774797 3.598499 35 H 6.796187 8.068381 8.396181 7.547220 6.170878 36 H 2.926054 4.245386 5.259627 5.274998 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344028 9.150906 8.790035 7.531573 6.537529 42 H 11.939720 12.955288 12.815456 11.634104 10.498748 43 H 11.007178 12.180937 12.313810 11.297209 10.025319 44 H 7.008922 8.169838 8.492945 7.736988 6.502714 45 H 5.355594 6.449347 6.740524 6.029426 4.845731 46 H 6.432135 7.417505 7.287120 6.130107 4.898567 47 H 6.784372 7.936847 8.077423 7.109343 5.797403 48 H 7.829519 8.930540 8.921488 7.809969 6.527731 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555780 5.486444 6.282401 7.062438 7.116616 33 H 3.026006 3.484102 3.852043 3.854823 3.435916 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020296 4.968306 5.018288 4.062169 36 H 7.288110 8.332776 9.610359 10.006595 9.160151 37 H 8.325708 9.172541 10.535572 11.145387 10.466062 38 H 10.066715 10.690407 12.076604 12.870378 12.364812 39 H 8.213273 8.302450 9.607611 10.716228 10.653837 40 H 5.948210 6.225142 7.577970 8.564187 8.370334 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734892 3.973915 4.898677 4.949036 4.018682 45 H 3.456499 4.470859 5.686999 6.109058 5.412054 46 H 3.350395 3.701919 4.812321 5.528508 5.299700 47 H 4.010668 4.736858 5.666153 6.000052 5.444447 48 H 2.669736 3.181402 3.947201 4.292494 3.923315 31 32 33 34 35 31 C 0.000000 32 H 6.411553 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.880998 4.865385 0.000000 35 H 2.792150 7.124609 4.746491 3.537607 0.000000 36 H 7.798889 8.815348 8.533848 5.318131 5.198803 37 H 9.084054 8.440399 9.244491 5.702682 6.800876 38 H 11.008034 9.191785 10.887736 7.081062 8.937804 39 H 9.484274 7.399827 9.493926 5.053150 8.091922 40 H 7.156007 6.464155 7.559676 2.810581 5.629112 41 H 3.371465 5.128767 4.055750 3.180202 4.515090 42 H 3.388367 7.825384 4.616155 6.935453 6.025882 43 H 2.133801 7.914567 3.969331 6.558044 4.529361 44 H 2.787698 5.163008 2.714199 3.617901 2.592947 45 H 4.094692 4.590167 3.807013 2.510080 3.091211 46 H 4.293678 7.291115 6.156094 2.657908 3.062331 47 H 4.447391 8.528196 6.766037 3.933992 2.517889 48 H 3.119814 7.773036 5.643906 3.751429 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309959 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877829 10.191185 7.486488 5.567686 42 H 11.068916 12.228522 13.944786 11.703254 9.590500 43 H 9.643815 11.082723 13.086145 11.599307 9.274009 44 H 5.966010 7.004349 8.971560 8.267239 6.075394 45 H 4.824990 5.459931 7.269933 6.604371 4.538194 46 H 5.807188 6.867848 8.445875 6.358138 4.011356 47 H 5.388585 6.974378 8.872159 7.525485 5.128714 48 H 6.710518 8.108405 9.923095 8.076569 5.683624 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466633 5.945759 4.491570 0.000000 45 H 4.550932 7.164020 6.059295 1.779292 0.000000 46 H 3.530796 6.493093 6.136208 4.755740 4.369449 47 H 4.902372 6.922402 6.029080 4.927153 4.844574 48 H 3.520053 5.196624 4.635343 4.446888 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217502776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000003 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2936 901. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2936 901. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000038 -0.000004295 -0.000002126 2 9 -0.000001168 -0.000001847 -0.000000535 3 9 0.000001966 0.000004348 0.000001527 4 8 0.000000737 0.000001281 0.000000398 5 7 -0.000002861 0.000001159 0.000001434 6 7 -0.000002989 0.000001905 0.000001895 7 7 -0.000004143 0.000003250 0.000002890 8 7 0.000000775 -0.000001289 -0.000000904 9 7 0.000001223 0.000001551 0.000000410 10 6 -0.000003732 0.000003235 0.000002711 11 6 -0.000003502 0.000001811 0.000001944 12 6 -0.000002026 -0.000000361 0.000000442 13 6 -0.000000007 0.000000008 0.000000028 14 6 0.000000915 -0.000001539 -0.000001035 15 6 0.000002873 -0.000001182 -0.000001481 16 6 0.000000558 -0.000002223 -0.000001310 17 6 -0.000000017 -0.000003947 -0.000001934 18 6 0.000000428 -0.000002240 -0.000001226 19 6 0.000000913 0.000001024 -0.000000049 20 6 0.000000584 -0.000001442 -0.000000888 21 6 -0.000000148 -0.000002259 -0.000000997 22 6 0.000000123 -0.000001541 -0.000000756 23 6 0.000000946 0.000000092 -0.000000170 24 6 0.000001632 0.000000931 0.000000067 25 6 0.000001549 0.000000113 -0.000000371 26 6 0.000000240 0.000000666 0.000000245 27 6 0.000001027 0.000002245 0.000000791 28 6 0.000001194 0.000002823 0.000001020 29 6 0.000000587 0.000001864 0.000000736 30 6 -0.000000215 0.000000281 0.000000204 31 6 -0.000000373 -0.000000301 -0.000000033 32 1 -0.000004074 0.000004203 0.000003337 33 1 -0.000003487 0.000001321 0.000001776 34 1 0.000000712 0.000000852 0.000000205 35 1 0.000000322 -0.000002488 -0.000001313 36 1 -0.000000268 -0.000004903 -0.000002319 37 1 -0.000000913 -0.000003450 -0.000001427 38 1 -0.000000589 -0.000002081 -0.000000884 39 1 0.000002317 0.000002175 0.000000335 40 1 0.000002054 0.000000771 -0.000000276 41 1 0.000001506 0.000003038 0.000001025 42 1 0.000000737 0.000002362 0.000000934 43 1 -0.000000725 -0.000000532 -0.000000037 44 1 -0.000002609 -0.000001295 0.000000198 45 1 -0.000002191 -0.000000848 0.000000250 46 1 0.000003447 -0.000000202 -0.000001171 47 1 0.000003510 -0.000002273 -0.000002211 48 1 0.000003124 -0.000000772 -0.000001349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004903 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000034 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 19 29 DE= 4.55D-13 DEPred=-7.40D-12 R=-6.15D-02 Trust test=-6.15D-02 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00279 0.00320 0.00389 0.00695 Eigenvalues --- 0.00962 0.01016 0.01175 0.01307 0.01620 Eigenvalues --- 0.01663 0.01800 0.01893 0.02090 0.02101 Eigenvalues --- 0.02151 0.02161 0.02187 0.02192 0.02196 Eigenvalues --- 0.02210 0.02215 0.02222 0.02233 0.02236 Eigenvalues --- 0.02247 0.02264 0.02270 0.02297 0.02386 Eigenvalues --- 0.02480 0.02491 0.02963 0.03542 0.04511 Eigenvalues --- 0.04804 0.04979 0.05407 0.05517 0.05560 Eigenvalues --- 0.05666 0.05910 0.06534 0.06777 0.07263 Eigenvalues --- 0.07552 0.08256 0.08479 0.09392 0.12718 Eigenvalues --- 0.15104 0.15411 0.15875 0.15942 0.15980 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16014 0.16027 0.16191 0.16673 0.17264 Eigenvalues --- 0.18845 0.19514 0.20836 0.22011 0.22097 Eigenvalues --- 0.22811 0.22902 0.23186 0.23595 0.24081 Eigenvalues --- 0.24515 0.24618 0.24797 0.24970 0.25001 Eigenvalues --- 0.25119 0.25283 0.25938 0.26176 0.26563 Eigenvalues --- 0.28530 0.29086 0.29558 0.30562 0.31475 Eigenvalues --- 0.33204 0.33380 0.34377 0.34564 0.34639 Eigenvalues --- 0.34680 0.34711 0.34978 0.35383 0.35455 Eigenvalues --- 0.35496 0.35506 0.35543 0.35593 0.35615 Eigenvalues --- 0.35695 0.35842 0.36121 0.36368 0.36711 Eigenvalues --- 0.38306 0.39005 0.40074 0.42218 0.42517 Eigenvalues --- 0.42982 0.43563 0.45803 0.46029 0.46537 Eigenvalues --- 0.46905 0.46924 0.47197 0.47416 0.47715 Eigenvalues --- 0.48080 0.49292 0.49666 0.50862 0.52398 Eigenvalues --- 0.52938 0.53689 0.54068 0.56020 0.60076 Eigenvalues --- 0.65129 0.68314 1.29875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-2.23089024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80264 0.19736 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 -0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 -0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 -0.00000 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-3.13493 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 0.00000 0.00000 -0.00000 -0.00000 3.13849 D100 0.00387 -0.00000 -0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 -0.00000 -0.00000 -0.00000 -0.00000 -3.10764 D102 0.02451 -0.00000 -0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 -0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 0.00000 -0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 -0.00000 -0.00000 0.00000 0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 -0.00000 0.00000 0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.573218D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963346 7.933996 6.651638 2 9 0 -2.033482 10.791890 2.892939 3 9 0 2.330437 9.570820 -0.073272 4 8 0 1.107542 8.410834 4.416125 5 7 0 1.139985 11.152628 5.064388 6 7 0 2.168749 10.875919 5.890106 7 7 0 2.738516 12.508554 4.434591 8 7 0 -0.478881 7.355812 6.488331 9 7 0 3.707004 4.241673 12.056719 10 6 0 3.100282 11.713532 5.476449 11 6 0 1.500063 12.121407 4.200883 12 6 0 -0.086699 10.387080 5.130331 13 6 0 -0.047047 9.169787 4.171171 14 6 0 -1.327769 8.298334 4.357737 15 6 0 -1.293603 7.068914 3.440057 16 6 0 -1.457884 7.852544 5.790806 17 6 0 -2.195272 7.250133 8.027589 18 6 0 -0.874475 7.014118 7.766722 19 6 0 2.936076 4.713990 11.333922 20 6 0 0.108861 6.431823 8.698280 21 6 0 -0.140709 6.388295 10.075659 22 6 0 0.780883 5.823546 10.942999 23 6 0 1.975856 5.299551 10.436797 24 6 0 2.241278 5.346971 9.064424 25 6 0 1.310561 5.910780 8.204372 26 6 0 0.048638 9.668731 2.734309 27 6 0 1.163740 9.371496 1.952154 28 6 0 1.248239 9.869674 0.660844 29 6 0 0.260977 10.664945 0.101224 30 6 0 -0.856144 10.968317 0.872964 31 6 0 -0.940069 10.468424 2.161392 32 1 0 4.072584 11.757378 5.945535 33 1 0 0.833745 12.504650 3.439963 34 1 0 1.010901 8.011556 5.298142 35 1 0 -2.196965 8.913808 4.110616 36 1 0 -2.752095 7.042095 8.928922 37 1 0 -1.053379 6.815293 10.477744 38 1 0 0.587740 5.792818 12.009296 39 1 0 3.170500 4.941044 8.680813 40 1 0 1.505592 5.945985 7.138822 41 1 0 1.961104 8.762107 2.357483 42 1 0 0.371488 11.034071 -0.911211 43 1 0 -1.661408 11.585868 0.492832 44 1 0 -0.929919 11.037468 4.890378 45 1 0 -0.180551 10.044670 6.162651 46 1 0 -0.400355 6.477146 3.649380 47 1 0 -2.176668 6.447446 3.604251 48 1 0 -1.273980 7.375090 2.391694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812486 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668729 4.225583 4.795385 0.000000 5 N 5.451264 3.862151 5.505892 2.817575 0.000000 6 N 5.964331 5.162249 6.106661 3.061931 1.347863 7 N 7.638921 5.300528 5.396077 4.410411 2.188717 8 N 2.556078 5.210591 7.473497 2.814933 4.366251 9 N 9.345680 12.642523 13.320339 9.083930 10.160885 10 C 7.241102 5.820609 5.998606 4.000389 2.080186 11 C 6.592619 3.995531 5.046129 3.737479 1.346784 12 C 4.075180 2.993285 5.795370 2.416992 1.447469 13 C 4.023021 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438607 3.838771 15 C 3.721647 3.835011 5.633532 2.918725 5.023696 16 C 1.736111 4.167577 7.189664 2.963588 4.262295 17 C 1.717803 6.239779 9.565123 5.029760 5.927391 18 C 2.540270 6.274441 8.847242 4.135905 5.337408 19 C 8.191179 11.527687 12.412883 8.053950 9.164555 20 C 3.985440 7.569796 9.577517 4.821899 6.046023 21 C 4.698978 8.635143 10.919516 6.138332 7.032203 22 C 6.073635 9.869577 11.738884 7.028574 7.942678 23 C 6.757473 10.156297 11.350375 6.832463 7.988740 24 C 6.293040 9.274047 10.067092 5.681488 7.135741 25 C 4.977014 7.951049 9.107987 4.543380 6.112738 26 C 5.237062 2.371049 3.619214 2.352039 2.970228 27 C 6.417507 3.622820 2.345904 2.645218 3.585944 28 C 7.574557 4.074608 1.341414 4.031147 4.587907 29 C 7.795016 3.615845 2.347386 4.941261 5.063940 30 C 6.858606 2.344686 3.605920 4.790696 4.646131 31 C 5.538888 1.354749 4.061480 3.675623 3.636226 32 H 8.038728 6.894530 6.636426 4.725454 3.121263 33 H 6.754527 3.384343 4.815628 4.217485 2.135533 34 H 4.199120 4.773209 5.746700 0.972994 3.152402 35 H 2.829163 2.244249 6.199512 3.356499 4.130039 36 H 2.454820 7.142161 10.642654 6.093898 6.854152 37 H 4.420245 8.619930 11.417841 6.630126 7.275146 38 H 6.774907 10.722383 12.778840 8.048630 8.790011 39 H 7.120350 9.737213 9.938538 5.872206 7.468956 40 H 4.915378 7.350875 8.113822 3.694185 5.616590 41 H 6.586026 4.512588 2.588242 2.256095 3.703534 42 H 8.827699 4.507116 2.584710 5.983616 6.025979 43 H 7.277507 2.555261 4.507296 5.756749 5.379091 44 H 4.107115 2.295195 6.117091 3.357882 2.080395 45 H 3.526755 3.831802 6.739164 2.716424 2.043910 46 H 4.207718 4.675074 5.557533 2.569202 5.122014 47 H 3.480699 4.404618 6.602547 3.911531 5.938933 48 H 4.616650 3.535904 4.887648 3.292830 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445106 6.412506 0.000000 9 N 9.187304 11.286103 7.630625 0.000000 10 C 1.319266 1.359559 5.729226 9.974805 0.000000 11 C 2.202693 1.318435 5.644424 11.343498 2.086656 12 C 2.429664 3.600909 3.344630 10.006651 3.469312 13 C 3.282587 4.356159 2.974259 10.028015 4.252067 14 C 4.606272 5.853762 2.479595 10.053843 5.702870 15 C 5.699466 6.843739 3.168290 10.355975 6.710111 16 C 4.722619 6.413074 1.300666 8.886851 5.981883 17 C 6.062989 8.056233 2.307917 7.753811 7.380592 18 C 5.262738 7.371949 1.381134 6.861521 6.567232 19 C 8.257923 10.411293 6.490062 1.157518 9.128556 20 C 5.646146 7.875328 2.466388 5.387253 6.872062 21 C 6.556769 8.807335 3.730867 4.830888 7.746929 22 C 7.279036 9.533154 4.876362 3.507831 8.363893 23 C 7.197603 9.411580 5.083731 2.596176 8.185874 24 C 6.375800 8.542299 4.250995 3.510536 7.358298 25 C 5.544810 7.731812 2.869672 4.834194 6.657071 26 C 3.988888 4.265091 4.440782 11.390519 4.584002 27 C 4.333682 4.299250 5.228583 11.614022 4.653599 28 C 5.404170 4.840019 6.577389 12.945497 5.479044 29 C 6.098792 5.321200 7.231383 14.002407 6.168811 30 C 5.859200 5.289527 6.687666 13.825572 6.115613 31 C 4.871767 4.781376 5.350089 12.581145 5.372554 32 H 2.098721 2.151035 6.354859 9.693608 1.080432 33 H 3.230820 2.148826 6.125852 12.279287 3.148068 34 H 3.145728 4.894217 2.016432 8.195081 4.254636 35 H 5.106458 6.114420 3.321550 10.946517 6.145305 36 H 6.938827 8.957008 3.349986 7.703598 8.245739 37 H 6.922227 9.127507 4.066648 5.637191 8.139939 38 H 8.110610 10.349063 5.836239 3.483979 9.167650 39 H 6.634326 8.688165 4.894493 3.489082 7.492627 40 H 5.128676 7.204184 2.519699 5.651248 6.210565 41 H 4.121983 4.353690 4.999509 10.842401 4.442587 42 H 7.036553 6.029472 8.306982 15.014312 6.979268 43 H 6.656178 5.978976 7.432211 14.713278 6.893942 44 H 3.259954 3.978600 4.038747 10.910560 4.128325 45 H 2.506884 4.192597 2.724889 9.139359 3.744308 46 H 5.565101 6.844483 2.972855 9.620348 6.558382 47 H 6.612047 7.847645 3.467785 10.532201 7.686546 48 H 6.028853 6.828324 4.173127 11.315529 6.889990 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332640 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823324 3.914571 2.549920 1.534528 0.000000 16 C 5.431436 2.956391 2.519684 1.506435 2.483362 17 C 7.213077 4.762417 4.813720 3.913962 4.678813 18 C 6.666186 4.352932 4.273117 3.670948 4.347263 19 C 10.383265 8.933401 8.947522 8.927208 9.260074 20 C 7.384672 5.330344 5.292965 4.938429 5.479207 21 C 8.371003 6.359989 6.527515 6.144265 6.769314 22 C 9.253993 7.440810 7.598714 7.344158 7.883437 23 C 9.254767 7.635159 7.637338 7.540663 7.923028 24 C 8.372360 6.804356 6.617725 6.603146 6.862505 25 C 7.391598 5.607078 5.360125 5.240019 5.551725 26 C 3.205166 2.505047 1.524031 2.531403 3.009773 27 C 3.568180 3.563119 2.535887 3.625758 3.681612 28 C 4.203046 4.693195 3.806574 4.771996 4.693532 29 C 4.523695 5.048763 4.346820 5.122780 5.147423 30 C 4.237496 4.365210 3.842853 4.415302 4.688996 31 C 3.584148 3.090219 2.554047 3.111838 3.649197 32 H 3.129567 4.454426 5.178354 6.606807 7.553481 33 H 1.081597 2.861584 3.525872 4.817421 5.837194 34 H 4.281837 2.622212 1.931532 2.536923 3.106733 35 H 4.895390 2.768315 2.165949 1.093334 2.160867 36 H 8.138465 5.720363 5.872015 4.950008 5.679398 37 H 8.606619 6.502843 6.806557 6.303110 7.046352 38 H 10.092308 8.299534 8.558217 8.276058 8.865649 39 H 8.626572 7.271490 6.969343 7.084829 7.205662 40 H 6.838666 5.127645 4.648714 4.614749 4.772560 41 H 3.859479 3.810868 2.736482 3.877214 3.825178 42 H 5.346914 6.093338 5.429672 6.175237 6.117886 43 H 4.902178 5.042142 4.687621 5.084947 5.405949 44 H 2.748662 1.091606 2.187454 2.818660 4.240886 45 H 3.314488 1.091668 2.179275 2.761071 4.184080 46 H 5.981088 4.192753 2.765394 2.163005 1.091741 47 H 6.787352 4.713556 3.502545 2.171211 1.092239 48 H 5.787573 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237271 5.764051 10.336348 6.786026 27 C 4.890335 7.259066 6.597025 10.623140 7.434021 28 C 6.140719 8.543342 7.946925 11.972655 8.815747 29 C 6.575366 8.973370 8.566076 12.990132 9.583937 30 C 5.852804 8.173544 7.947322 12.764372 9.096516 31 C 4.503733 6.807730 6.584547 11.501014 7.754051 32 H 6.771835 7.996013 7.091447 8.940675 7.186810 33 H 5.693867 7.604682 7.196165 11.288435 8.065642 34 H 2.522480 4.278924 3.262424 7.142191 3.856187 35 H 2.120273 4.255642 4.327229 9.806260 5.702959 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817355 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772838 4.023320 2.683260 4.600322 2.149140 41 H 4.929959 7.191079 6.352624 9.895164 7.004765 42 H 7.641057 10.040348 9.644634 14.016556 10.657954 43 H 6.484417 8.709544 8.627261 13.634105 9.850250 44 H 3.351605 5.078101 4.946086 9.820975 6.065571 45 H 2.564228 3.917464 3.498402 8.054287 4.423328 46 H 2.756047 4.794575 4.179190 8.561115 5.074717 47 H 2.696660 4.495617 4.398067 9.428300 5.583281 48 H 3.437404 5.712066 5.401928 10.235695 6.524954 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043166 9.094186 9.062683 7.972179 6.755459 27 C 8.751708 9.673149 9.446133 8.242710 7.147611 28 C 10.133505 11.059489 10.815947 9.594849 8.519480 29 C 10.860039 11.885013 11.770826 10.608554 9.453292 30 C 10.304273 11.426029 11.472665 10.406420 9.166397 31 C 8.939913 10.082321 10.183427 9.165266 7.896522 32 H 7.977268 8.427354 8.140714 7.360331 6.849366 33 H 9.076993 10.046665 10.108093 9.211302 8.148991 34 H 5.175505 6.058441 5.889982 4.774801 3.598504 35 H 6.796185 8.068380 8.396180 7.547221 6.170879 36 H 2.926054 4.245386 5.259625 5.274996 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344030 9.150910 8.790041 7.531581 6.537536 42 H 11.939719 12.955288 12.815460 11.634111 10.498754 43 H 11.007173 12.180933 12.313810 11.297212 10.025322 44 H 7.008908 8.169825 8.492937 7.736983 6.502710 45 H 5.355585 6.449338 6.740516 6.029421 4.845728 46 H 6.432136 7.417507 7.287122 6.130108 4.898567 47 H 6.784375 7.936850 8.077426 7.109345 5.797404 48 H 7.829519 8.930541 8.921489 7.809970 6.527731 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555768 5.486429 6.282381 7.062416 7.116597 33 H 3.026017 3.484125 3.852066 3.854836 3.435918 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968303 5.018286 4.062167 36 H 7.288110 8.332776 9.610359 10.006594 9.160149 37 H 8.325703 9.172539 10.535570 11.145382 10.466056 38 H 10.066713 10.690407 12.076605 12.870376 12.364809 39 H 8.213279 8.302460 9.607621 10.716236 10.653844 40 H 5.948217 6.225151 7.577979 8.564195 8.370340 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734895 3.973919 4.898682 4.949042 4.018687 45 H 3.456499 4.470858 5.686998 6.109059 5.412056 46 H 3.350397 3.701922 4.812323 5.528511 5.299703 47 H 4.010668 4.736857 5.666152 6.000051 5.444446 48 H 2.669736 3.181400 3.947199 4.292493 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411539 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.881004 4.865398 0.000000 35 H 2.792148 7.124609 4.746485 3.537609 0.000000 36 H 7.798887 8.815369 8.533840 5.318135 5.198803 37 H 9.084048 8.440416 9.244479 5.702682 6.800873 38 H 11.008029 9.191806 10.887730 7.081063 8.937802 39 H 9.484279 7.399858 9.493948 5.053155 8.091924 40 H 7.156013 6.464183 7.559697 2.810588 5.629114 41 H 3.371464 5.128754 4.055777 3.180202 4.515088 42 H 3.388367 7.825360 4.616168 6.935453 6.025879 43 H 2.133800 7.914547 3.969325 6.558044 4.529358 44 H 2.787702 5.163009 2.714192 3.617899 2.592945 45 H 4.094693 4.590170 3.807011 2.510076 3.091217 46 H 4.293681 7.291115 6.156107 2.657908 3.062330 47 H 4.447391 8.528197 6.766040 3.933993 2.517889 48 H 3.119816 7.773028 5.643914 3.751427 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309962 0.000000 38 H 4.712100 2.466653 0.000000 39 H 6.289125 4.958116 4.298251 0.000000 40 H 4.746979 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877828 10.191187 7.486499 5.567696 42 H 11.068915 12.228518 13.944784 11.703264 9.590508 43 H 9.643811 11.082715 13.086139 11.599313 9.274015 44 H 5.966001 7.004332 8.971546 8.267237 6.075394 45 H 4.824992 5.459921 7.269922 6.604367 4.538193 46 H 5.807187 6.867849 8.445877 6.358139 4.011356 47 H 5.388585 6.974382 8.872163 7.525486 5.128713 48 H 6.710519 8.108406 9.923097 8.076570 5.683624 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945765 4.491574 0.000000 45 H 4.550929 7.164021 6.059298 1.779292 0.000000 46 H 3.530797 6.493096 6.136211 4.755739 4.369448 47 H 4.902371 6.922401 6.029080 4.927150 4.844576 48 H 3.520050 5.196623 4.635346 4.446888 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215861540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000004 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3535. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1278 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3535. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 -0.000004363 -0.000002167 2 9 -0.000001166 -0.000001839 -0.000000563 3 9 0.000001990 0.000004361 0.000001524 4 8 0.000000721 0.000001254 0.000000446 5 7 -0.000002842 0.000001131 0.000001236 6 7 -0.000003019 0.000002130 0.000002108 7 7 -0.000004145 0.000003059 0.000002659 8 7 0.000000760 -0.000001316 -0.000000942 9 7 0.000001238 0.000001556 0.000000392 10 6 -0.000003697 0.000003224 0.000002874 11 6 -0.000003490 0.000001918 0.000002008 12 6 -0.000002079 -0.000000463 0.000000436 13 6 0.000000002 0.000000080 -0.000000029 14 6 0.000000849 -0.000001566 -0.000001004 15 6 0.000002901 -0.000001181 -0.000001473 16 6 0.000000606 -0.000002152 -0.000001334 17 6 0.000000050 -0.000003834 -0.000001923 18 6 0.000000446 -0.000002352 -0.000001137 19 6 0.000001120 0.000000875 0.000000189 20 6 0.000000607 -0.000001453 -0.000000956 21 6 -0.000000183 -0.000002243 -0.000001097 22 6 -0.000000065 -0.000001455 -0.000000689 23 6 0.000000905 0.000000122 -0.000000271 24 6 0.000001666 0.000000940 -0.000000114 25 6 0.000001424 0.000000196 -0.000000359 26 6 0.000000254 0.000000636 0.000000235 27 6 0.000000985 0.000002275 0.000000817 28 6 0.000001197 0.000002791 0.000001069 29 6 0.000000585 0.000001871 0.000000716 30 6 -0.000000251 0.000000278 0.000000202 31 6 -0.000000357 -0.000000339 0.000000046 32 1 -0.000004072 0.000004228 0.000003353 33 1 -0.000003461 0.000001267 0.000001768 34 1 0.000000689 0.000000879 0.000000179 35 1 0.000000336 -0.000002490 -0.000001317 36 1 -0.000000272 -0.000004876 -0.000002318 37 1 -0.000000897 -0.000003472 -0.000001415 38 1 -0.000000586 -0.000002100 -0.000000831 39 1 0.000002361 0.000002161 0.000000337 40 1 0.000002067 0.000000766 -0.000000253 41 1 0.000001512 0.000003053 0.000001015 42 1 0.000000733 0.000002368 0.000000925 43 1 -0.000000724 -0.000000532 -0.000000053 44 1 -0.000002588 -0.000001261 0.000000175 45 1 -0.000002192 -0.000000876 0.000000249 46 1 0.000003437 -0.000000207 -0.000001179 47 1 0.000003508 -0.000002273 -0.000002204 48 1 0.000003117 -0.000000776 -0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004876 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000050 Search for a local minimum. Step number 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 19 30 DE= 2.32D-11 DEPred=-3.57D-12 R=-6.49D+00 Trust test=-6.49D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00162 0.00261 0.00342 0.00386 0.00685 Eigenvalues --- 0.00934 0.01008 0.01176 0.01304 0.01617 Eigenvalues --- 0.01696 0.01802 0.01900 0.02094 0.02101 Eigenvalues --- 0.02151 0.02161 0.02187 0.02192 0.02200 Eigenvalues --- 0.02210 0.02215 0.02222 0.02234 0.02238 Eigenvalues --- 0.02246 0.02264 0.02271 0.02298 0.02392 Eigenvalues --- 0.02485 0.02516 0.02951 0.03532 0.04537 Eigenvalues --- 0.04791 0.05024 0.05369 0.05549 0.05576 Eigenvalues --- 0.05666 0.05917 0.06535 0.06824 0.07368 Eigenvalues --- 0.07610 0.08257 0.08497 0.09388 0.12720 Eigenvalues --- 0.15362 0.15366 0.15891 0.15934 0.15981 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16014 0.16026 0.16192 0.16759 0.17219 Eigenvalues --- 0.18869 0.19536 0.20891 0.22018 0.22068 Eigenvalues --- 0.22819 0.22935 0.23184 0.23624 0.24072 Eigenvalues --- 0.24571 0.24627 0.24777 0.24967 0.25007 Eigenvalues --- 0.25135 0.25230 0.25940 0.26176 0.26757 Eigenvalues --- 0.28581 0.29093 0.29550 0.30593 0.31670 Eigenvalues --- 0.33265 0.33337 0.34433 0.34578 0.34640 Eigenvalues --- 0.34671 0.34716 0.34994 0.35389 0.35475 Eigenvalues --- 0.35499 0.35511 0.35544 0.35595 0.35631 Eigenvalues --- 0.35700 0.35858 0.36156 0.36376 0.36801 Eigenvalues --- 0.38341 0.39141 0.39989 0.42244 0.42523 Eigenvalues --- 0.42962 0.43537 0.45805 0.46021 0.46543 Eigenvalues --- 0.46908 0.46978 0.47213 0.47380 0.47726 Eigenvalues --- 0.48085 0.49128 0.49753 0.50710 0.52505 Eigenvalues --- 0.52972 0.53726 0.54077 0.56060 0.60105 Eigenvalues --- 0.65129 0.68620 1.29904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-5.51365035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61773720D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 -0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 -0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 -0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 -0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 0.00000 0.00000 2.10563 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 -0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 -0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 -0.00000 0.00000 0.00000 0.00000 2.07846 A79 2.12511 -0.00000 0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A81 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A82 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A83 2.14873 0.00000 0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14029 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D2 3.12150 -0.00000 0.00000 -0.00000 -0.00000 3.12150 D3 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 0.00000 0.00000 -0.00000 -0.00000 -3.11003 D5 1.18027 0.00000 0.00000 0.00001 0.00001 1.18028 D6 -0.94345 -0.00000 0.00000 0.00001 0.00001 -0.94344 D7 -3.03978 -0.00000 0.00000 0.00001 0.00001 -3.03978 D8 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D9 3.08010 -0.00000 0.00000 0.00000 0.00000 3.08010 D10 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00968 D11 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0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000024 0.000004 NO Predicted change in Energy=-2.167787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963349 7.934001 6.651643 2 9 0 -2.033491 10.791889 2.892927 3 9 0 2.330437 9.570812 -0.073269 4 8 0 1.107533 8.410842 4.416128 5 7 0 1.139985 11.152625 5.064392 6 7 0 2.168722 10.875931 5.890150 7 7 0 2.738551 12.508514 4.434601 8 7 0 -0.478884 7.355819 6.488332 9 7 0 3.707021 4.241679 12.056705 10 6 0 3.100277 11.713521 5.476495 11 6 0 1.500099 12.121375 4.200870 12 6 0 -0.086708 10.387090 5.130323 13 6 0 -0.047056 9.169793 4.171169 14 6 0 -1.327778 8.298340 4.357739 15 6 0 -1.293615 7.068920 3.440060 16 6 0 -1.457889 7.852551 5.790809 17 6 0 -2.195272 7.250140 8.027592 18 6 0 -0.874475 7.014123 7.766723 19 6 0 2.936090 4.713995 11.333911 20 6 0 0.108864 6.431827 8.698278 21 6 0 -0.140713 6.388274 10.075655 22 6 0 0.780883 5.823526 10.942992 23 6 0 1.975866 5.299556 10.436789 24 6 0 2.241295 5.346999 9.064418 25 6 0 1.310574 5.910809 8.204370 26 6 0 0.048630 9.668730 2.734306 27 6 0 1.163734 9.371493 1.952154 28 6 0 1.248237 9.869667 0.660843 29 6 0 0.260977 10.664937 0.101218 30 6 0 -0.856147 10.968311 0.872954 31 6 0 -0.940075 10.468421 2.161384 32 1 0 4.072565 11.757371 5.945608 33 1 0 0.833808 12.504600 3.439918 34 1 0 1.010888 8.011564 5.298145 35 1 0 -2.196974 8.913815 4.110621 36 1 0 -2.752093 7.042103 8.928928 37 1 0 -1.053392 6.815250 10.477742 38 1 0 0.587734 5.792778 12.009287 39 1 0 3.170524 4.941092 8.680806 40 1 0 1.505611 5.946032 7.138821 41 1 0 1.961098 8.762106 2.357487 42 1 0 0.371489 11.034060 -0.911218 43 1 0 -1.661410 11.585860 0.492818 44 1 0 -0.929919 11.037486 4.890359 45 1 0 -0.180572 10.044685 6.162645 46 1 0 -0.400364 6.477154 3.649377 47 1 0 -2.176677 6.447449 3.604261 48 1 0 -1.274000 7.375094 2.391697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812495 0.000000 3 F 8.713654 5.416015 0.000000 4 O 4.668725 4.225583 4.795384 0.000000 5 N 5.451263 3.862168 5.505894 2.817565 0.000000 6 N 5.964309 5.162267 6.106706 3.061948 1.347863 7 N 7.638921 5.300560 5.396068 4.410382 2.188717 8 N 2.556078 5.210596 7.473492 2.814929 4.366243 9 N 9.345682 12.642529 13.320320 9.083924 10.160870 10 C 7.241085 5.820635 5.998645 4.000386 2.080186 11 C 6.592629 3.995560 5.046097 3.737445 1.346784 12 C 4.075184 2.993287 5.795367 2.416991 1.447469 13 C 4.023021 2.865488 4.881449 1.403242 2.477607 14 C 2.840745 2.976826 5.885198 2.438607 3.838770 15 C 3.721645 3.835006 5.633534 2.918729 5.023695 16 C 1.736111 4.167582 7.189662 2.963584 4.262290 17 C 1.717803 6.239787 9.565120 5.029754 5.927385 18 C 2.540271 6.274450 8.847237 4.135900 5.337401 19 C 8.191181 11.527694 12.412866 8.053944 9.164541 20 C 3.985441 7.569803 9.577508 4.821893 6.046013 21 C 4.698979 8.635161 10.919514 6.138334 7.032211 22 C 6.073636 9.869593 11.738879 7.028575 7.942682 23 C 6.757476 10.156304 11.350360 6.832457 7.988727 24 C 6.293042 9.274045 10.067069 5.681474 7.135712 25 C 4.977016 7.951046 9.107966 4.543365 6.112708 26 C 5.237064 2.371049 3.619214 2.352038 2.970236 27 C 6.417507 3.622820 2.345904 2.645217 3.585947 28 C 7.574559 4.074608 1.341414 4.031145 4.587912 29 C 7.795021 3.615845 2.347386 4.941260 5.063950 30 C 6.858614 2.344686 3.605920 4.790696 4.646145 31 C 5.538895 1.354749 4.061481 3.675623 3.636240 32 H 8.038702 6.894558 6.636486 4.725461 3.121263 33 H 6.754551 3.384373 4.815547 4.217436 2.135532 34 H 4.199112 4.773208 5.746699 0.972994 3.152391 35 H 2.829163 2.244252 6.199518 3.356499 4.130042 36 H 2.454819 7.142169 10.642651 6.093892 6.854145 37 H 4.420246 8.619958 11.417848 6.630134 7.275169 38 H 6.774908 10.722404 12.778839 8.048635 8.790024 39 H 7.120352 9.737203 9.938505 5.872187 7.468914 40 H 4.915381 7.350863 8.113792 3.694160 5.616543 41 H 6.586024 4.512588 2.588241 2.256094 3.703531 42 H 8.827705 4.507116 2.584710 5.983615 6.025990 43 H 7.277517 2.555261 4.507296 5.756748 5.379108 44 H 4.107137 2.295196 6.117080 3.357881 2.080396 45 H 3.526749 3.831797 6.739165 2.716428 2.043909 46 H 4.207719 4.675068 5.557525 2.569205 5.122009 47 H 3.480694 4.404617 6.602552 3.911532 5.938932 48 H 4.616645 3.535893 4.887658 3.292840 5.219230 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445090 6.412484 0.000000 9 N 9.187277 11.286051 7.630626 0.000000 10 C 1.319265 1.359560 5.729203 9.974754 0.000000 11 C 2.202693 1.318435 5.644411 11.343467 2.086656 12 C 2.429664 3.600910 3.344636 10.006659 3.469312 13 C 3.282602 4.356152 2.974260 10.028015 4.252074 14 C 4.606275 5.853759 2.479595 10.053843 5.702871 15 C 5.699478 6.843731 3.168289 10.355975 6.710117 16 C 4.722605 6.413064 1.300666 8.886852 5.981869 17 C 6.062958 8.056220 2.307917 7.753815 7.380562 18 C 5.262712 7.371928 1.381135 6.861523 6.567202 19 C 8.257896 10.411245 6.490063 1.157518 9.128507 20 C 5.646119 7.875298 2.466388 5.387254 6.872025 21 C 6.556753 8.807325 3.730870 4.830889 7.746905 22 C 7.279018 9.533136 4.876364 3.507832 8.363864 23 C 7.197575 9.411537 5.083731 2.596176 8.185827 24 C 6.375761 8.542234 4.250994 3.510537 7.358236 25 C 5.544769 7.731752 2.869669 4.834195 6.657012 26 C 3.988919 4.265096 4.440781 11.390515 4.584028 27 C 4.333722 4.299243 5.228579 11.614010 4.653630 28 C 5.404212 4.840020 6.577386 12.945483 5.479083 29 C 6.098831 5.321218 7.231382 14.002397 6.168854 30 C 5.859233 5.289556 6.687667 13.825569 6.115653 31 C 4.871794 4.781399 5.350091 12.581145 5.372586 32 H 2.098721 2.151035 6.354833 9.693542 1.080432 33 H 3.230820 2.148826 6.125842 12.279261 3.148068 34 H 3.145734 4.894188 2.016425 8.195078 4.254625 35 H 5.106459 6.114427 3.321550 10.946518 6.145309 36 H 6.938791 8.956996 3.349986 7.703604 8.245706 37 H 6.922221 9.127520 4.066653 5.637191 8.139932 38 H 8.110599 10.349057 5.836242 3.483979 9.167630 39 H 6.634280 8.688079 4.894489 3.489083 7.492552 40 H 5.128625 7.204104 2.519693 5.651248 6.210492 41 H 4.122022 4.353666 4.999503 10.842386 4.442610 42 H 7.036594 6.029492 8.306981 15.014301 6.979314 43 H 6.656208 5.979013 7.432214 14.713277 6.893983 44 H 3.259948 3.978606 4.038765 10.910578 4.128324 45 H 2.506872 4.192596 2.724897 9.139377 3.744300 46 H 5.565115 6.844462 2.972858 9.620350 6.558383 47 H 6.612052 7.847639 3.467781 10.532196 7.686548 48 H 6.028877 6.828324 4.173128 11.315531 6.890008 11 12 13 14 15 11 C 0.000000 12 C 2.527763 0.000000 13 C 3.332627 1.550278 0.000000 14 C 4.757845 2.549513 1.560284 0.000000 15 C 5.823312 3.914571 2.549921 1.534528 0.000000 16 C 5.431432 2.956394 2.519684 1.506435 2.483361 17 C 7.213078 4.762422 4.813720 3.913961 4.678812 18 C 6.666178 4.352940 4.273119 3.670949 4.347263 19 C 10.383237 8.933410 8.947523 8.927209 9.260073 20 C 7.384658 5.330352 5.292966 4.938430 5.479206 21 C 8.371010 6.360012 6.527524 6.144268 6.769311 22 C 9.253993 7.440830 7.598722 7.344161 7.883434 23 C 9.254742 7.635168 7.637339 7.540664 7.923027 24 C 8.372314 6.804352 6.617718 6.603144 6.862507 25 C 7.391553 5.607071 5.360116 5.240016 5.551726 26 C 3.205158 2.505047 1.524031 2.531403 3.009771 27 C 3.568153 3.563117 2.535887 3.625759 3.681612 28 C 4.203024 4.693193 3.806573 4.771998 4.693532 29 C 4.523691 5.048761 4.346819 5.122782 5.147423 30 C 4.237507 4.365208 3.842852 4.415304 4.688994 31 C 3.584160 3.090219 2.554047 3.111839 3.649194 32 H 3.129568 4.454426 5.178366 6.606809 7.553491 33 H 1.081597 2.861585 3.525846 4.817414 5.837170 34 H 4.281808 2.622214 1.931532 2.536920 3.106733 35 H 4.895399 2.768312 2.165949 1.093334 2.160867 36 H 8.138468 5.720368 5.872015 4.950007 5.679396 37 H 8.606649 6.502877 6.806574 6.303117 7.046348 38 H 10.092320 8.299561 8.558229 8.276062 8.865645 39 H 8.626506 7.271477 6.969330 7.084824 7.205665 40 H 6.838600 5.127625 4.648696 4.614744 4.772565 41 H 3.859438 3.810867 2.736482 3.877214 3.825180 42 H 5.346910 6.093335 5.429671 6.175239 6.117886 43 H 4.902200 5.042142 4.687620 5.084950 5.405947 44 H 2.748672 1.091605 2.187455 2.818669 4.240891 45 H 3.314492 1.091668 2.179275 2.761066 4.184078 46 H 5.981065 4.192754 2.765393 2.163006 1.091741 47 H 6.787345 4.713556 3.502546 2.171211 1.092239 48 H 5.787564 4.240501 2.809422 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224314 1.366844 0.000000 19 C 7.738447 6.610192 5.704018 0.000000 20 C 3.595351 2.535448 1.474388 4.229741 0.000000 21 C 4.715820 3.026315 2.502251 3.721980 1.400483 22 C 5.972774 4.403666 3.774442 2.455360 2.420822 23 C 6.316137 5.196864 4.265376 1.438659 2.791084 24 C 5.538796 4.937618 3.764483 2.456427 2.420365 25 C 4.154518 3.757128 2.486619 3.724070 1.399825 26 C 3.861388 6.237272 5.764051 10.336345 6.786025 27 C 4.890333 7.259064 6.597022 10.623130 7.434015 28 C 6.140719 8.543341 7.946922 11.972643 8.815741 29 C 6.575367 8.973372 8.566076 12.990124 9.583935 30 C 5.852807 8.173549 7.947326 12.764370 9.096517 31 C 4.503735 6.807735 6.584551 11.501014 7.754054 32 H 6.771816 7.995972 7.091408 8.940611 7.186761 33 H 5.693867 7.604698 7.196167 11.288412 8.065635 34 H 2.522472 4.278915 3.262417 7.142187 3.856180 35 H 2.120273 4.255642 4.327230 9.806261 5.702960 36 H 3.489925 1.079692 2.208382 6.599958 2.934401 37 H 4.817360 2.737929 2.724186 4.589582 2.159709 38 H 6.862704 5.071776 4.650708 2.671082 3.405947 39 H 6.184730 5.877938 4.636272 2.673106 3.405342 40 H 3.772835 4.023324 2.683260 4.600322 2.149140 41 H 4.929955 7.191074 6.352618 9.895150 7.004756 42 H 7.641059 10.040351 9.644635 14.016546 10.657952 43 H 6.484422 8.709553 8.627268 13.634106 9.850254 44 H 3.351622 5.078124 4.946109 9.820994 6.065592 45 H 2.564225 3.917464 3.498411 8.054305 4.423342 46 H 2.756050 4.794578 4.179193 8.561117 5.074719 47 H 2.696658 4.495612 4.398061 9.428295 5.583275 48 H 3.437403 5.712064 5.401928 10.235697 6.524955 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043174 9.094191 9.062680 7.972168 6.755448 27 C 8.751711 9.673149 9.446124 8.242693 7.147594 28 C 10.133507 11.059488 10.815936 9.594830 8.519463 29 C 10.860046 11.885017 11.770819 10.608538 9.453278 30 C 10.304285 11.426038 11.472664 10.406410 9.166387 31 C 8.939925 10.082331 10.183428 9.165258 7.896514 32 H 7.977230 8.427309 8.140653 7.360258 6.849299 33 H 9.077012 10.046675 10.108074 9.211258 8.148950 34 H 5.175506 6.058442 5.889978 4.774790 3.598490 35 H 6.796190 8.068383 8.396181 7.547219 6.170876 36 H 2.926052 4.245386 5.259630 5.275002 4.279026 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406645 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395725 3.874526 3.393473 2.146624 1.083823 41 H 8.344028 9.150905 8.790028 7.531560 6.537516 42 H 11.939726 12.955291 12.815452 11.634094 10.498739 43 H 11.007188 12.180945 12.313812 11.297204 10.025314 44 H 7.008945 8.169858 8.492956 7.736989 6.502714 45 H 5.355612 6.449365 6.740533 6.029426 4.845729 46 H 6.432136 7.417506 7.287123 6.130113 4.898573 47 H 6.784364 7.936839 8.077420 7.109345 5.797405 48 H 7.829518 8.930540 8.921490 7.809972 6.527734 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555802 5.486473 6.282436 7.062472 7.116645 33 H 3.025979 3.484057 3.851996 3.854791 3.435903 34 H 3.200845 3.615027 5.001345 5.883095 5.640078 35 H 2.739868 4.020299 4.968309 5.018292 4.062174 36 H 7.288111 8.332774 9.610358 10.006596 9.160154 37 H 8.325720 9.172550 10.535581 11.145399 10.466077 38 H 10.066723 10.690411 12.076609 12.870385 12.364823 39 H 8.213260 8.302434 9.607593 10.716212 10.653825 40 H 5.948196 6.225125 7.577952 8.564172 8.370321 41 H 2.149766 1.082329 2.147898 3.406160 3.874022 42 H 3.906175 3.404509 2.143799 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734889 3.973911 4.898671 4.949030 4.018678 45 H 3.456499 4.470859 5.686998 6.109056 5.412052 46 H 3.350389 3.701914 4.812314 5.528502 5.299694 47 H 4.010669 4.736859 5.666156 6.000055 5.444449 48 H 2.669737 3.181407 3.947205 4.292495 3.923313 31 32 33 34 35 31 C 0.000000 32 H 6.411576 0.000000 33 H 2.987864 4.162497 0.000000 34 H 4.436403 4.880998 4.865361 0.000000 35 H 2.792153 7.124613 4.746495 3.537605 0.000000 36 H 7.798892 8.815322 8.533861 5.318126 5.198802 37 H 9.084069 8.440393 9.244523 5.702688 6.800882 38 H 11.008044 9.191769 10.887755 7.081067 8.937807 39 H 9.484264 7.399773 9.493882 5.053140 8.091919 40 H 7.155995 6.464107 7.559631 2.810563 5.629109 41 H 3.371465 5.128793 4.055700 3.180201 4.515092 42 H 3.388367 7.825420 4.616124 6.935452 6.025886 43 H 2.133801 7.914595 3.969332 6.558044 4.529365 44 H 2.787695 5.163006 2.714211 3.617903 2.592952 45 H 4.094690 4.590161 3.807019 2.510084 3.091204 46 H 4.293673 7.291123 6.156067 2.657910 3.062331 47 H 4.447392 8.528201 6.766026 3.933989 2.517891 48 H 3.119811 7.773055 5.643886 3.751432 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309951 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289133 4.958116 4.298250 0.000000 40 H 4.746987 4.295629 4.958570 2.481845 0.000000 41 H 8.267793 8.877834 10.191186 7.486469 5.567666 42 H 11.068918 12.228534 13.944793 11.703238 9.590484 43 H 9.643820 11.082740 13.086157 11.599296 9.273998 44 H 5.966023 7.004382 8.971587 8.267233 6.075384 45 H 4.824991 5.459957 7.269955 6.604366 4.538182 46 H 5.807190 6.867848 8.445875 6.358145 4.011366 47 H 5.388580 6.974367 8.872149 7.525489 5.128721 48 H 6.710516 8.108404 9.923095 8.076574 5.683629 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466629 5.945753 4.491566 0.000000 45 H 4.550932 7.164019 6.059293 1.779293 0.000000 46 H 3.530791 6.493087 6.136202 4.755744 4.369451 47 H 4.902373 6.922405 6.029083 4.927159 4.844571 48 H 3.520061 5.196625 4.635340 4.446888 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722979 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218684724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000015 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2052 79. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2381 2211. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000093 -0.000004194 -0.000002029 2 9 -0.000001167 -0.000001876 -0.000000456 3 9 0.000001920 0.000004344 0.000001588 4 8 0.000000807 0.000001251 0.000000519 5 7 -0.000003080 0.000001468 0.000001513 6 7 -0.000002831 0.000001544 0.000002016 7 7 -0.000004404 0.000003473 0.000003067 8 7 0.000001031 -0.000001394 -0.000000862 9 7 0.000001270 0.000001489 0.000000478 10 6 -0.000003740 0.000003301 0.000002459 11 6 -0.000003353 0.000001505 0.000001681 12 6 -0.000001769 -0.000000211 0.000000407 13 6 -0.000000082 -0.000000325 0.000000261 14 6 0.000001102 -0.000001347 -0.000001055 15 6 0.000002669 -0.000001216 -0.000001560 16 6 0.000000312 -0.000002291 -0.000001161 17 6 -0.000000068 -0.000004090 -0.000001883 18 6 0.000000389 -0.000002031 -0.000001402 19 6 0.000000840 0.000001109 -0.000000190 20 6 0.000000420 -0.000001368 -0.000000846 21 6 -0.000000165 -0.000002181 -0.000000871 22 6 -0.000000094 -0.000001443 -0.000000720 23 6 0.000001057 0.000000006 0.000000001 24 6 0.000001562 0.000001002 -0.000000245 25 6 0.000001802 -0.000000077 -0.000000455 26 6 0.000000248 0.000000819 0.000000132 27 6 0.000001089 0.000002185 0.000000829 28 6 0.000001271 0.000002873 0.000000767 29 6 0.000000550 0.000001889 0.000000785 30 6 -0.000000199 0.000000265 0.000000234 31 6 -0.000000409 -0.000000286 -0.000000279 32 1 -0.000004075 0.000004152 0.000003387 33 1 -0.000003424 0.000001392 0.000001839 34 1 0.000000762 0.000000846 0.000000176 35 1 0.000000312 -0.000002530 -0.000001323 36 1 -0.000000293 -0.000004938 -0.000002284 37 1 -0.000000901 -0.000003436 -0.000001420 38 1 -0.000000616 -0.000002058 -0.000000843 39 1 0.000002362 0.000002141 0.000000309 40 1 0.000002063 0.000000768 -0.000000275 41 1 0.000001476 0.000003037 0.000001036 42 1 0.000000759 0.000002354 0.000000933 43 1 -0.000000741 -0.000000549 0.000000009 44 1 -0.000002710 -0.000001365 0.000000221 45 1 -0.000002308 -0.000000823 0.000000269 46 1 0.000003524 -0.000000190 -0.000001108 47 1 0.000003590 -0.000002217 -0.000002234 48 1 0.000003148 -0.000000780 -0.000001416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004938 RMS 0.000001856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000081 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 19 31 DE= 4.55D-13 DEPred=-2.17D-11 R=-2.10D-02 Trust test=-2.10D-02 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00267 0.00335 0.00388 0.00683 Eigenvalues --- 0.00913 0.00990 0.01183 0.01307 0.01621 Eigenvalues --- 0.01671 0.01801 0.01902 0.02093 0.02101 Eigenvalues --- 0.02151 0.02160 0.02188 0.02192 0.02198 Eigenvalues --- 0.02209 0.02215 0.02222 0.02233 0.02236 Eigenvalues --- 0.02248 0.02264 0.02271 0.02297 0.02383 Eigenvalues --- 0.02484 0.02505 0.03004 0.03563 0.04547 Eigenvalues --- 0.04807 0.05013 0.05426 0.05519 0.05558 Eigenvalues --- 0.05666 0.05912 0.06540 0.06848 0.07273 Eigenvalues --- 0.07569 0.08256 0.08509 0.09426 0.12715 Eigenvalues --- 0.15003 0.15388 0.15890 0.15945 0.15982 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16016 0.16026 0.16180 0.16739 0.17219 Eigenvalues --- 0.18890 0.19548 0.20840 0.22011 0.22059 Eigenvalues --- 0.22778 0.22912 0.23209 0.23618 0.24097 Eigenvalues --- 0.24578 0.24645 0.24809 0.24971 0.25002 Eigenvalues --- 0.25118 0.25257 0.25946 0.26143 0.26867 Eigenvalues --- 0.28574 0.29089 0.29545 0.30564 0.31784 Eigenvalues --- 0.33231 0.33491 0.34414 0.34572 0.34641 Eigenvalues --- 0.34693 0.34718 0.34992 0.35389 0.35473 Eigenvalues --- 0.35504 0.35520 0.35544 0.35592 0.35632 Eigenvalues --- 0.35746 0.35866 0.36150 0.36379 0.36972 Eigenvalues --- 0.38426 0.39054 0.40104 0.42245 0.42524 Eigenvalues --- 0.42999 0.43542 0.45804 0.46003 0.46555 Eigenvalues --- 0.46905 0.47058 0.47201 0.47497 0.47709 Eigenvalues --- 0.48078 0.49596 0.49704 0.50918 0.52352 Eigenvalues --- 0.52952 0.53738 0.54123 0.56048 0.60105 Eigenvalues --- 0.65067 0.68483 1.29960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.06000362D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57441950D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10638 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 0.00000 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D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.395163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963339 7.934015 6.651644 2 9 0 -2.033483 10.791883 2.892937 3 9 0 2.330444 9.570824 -0.073268 4 8 0 1.107547 8.410838 4.416128 5 7 0 1.139978 11.152637 5.064384 6 7 0 2.168748 10.875932 5.890097 7 7 0 2.738498 12.508574 4.434583 8 7 0 -0.478879 7.355807 6.488332 9 7 0 3.706994 4.241646 12.056715 10 6 0 3.100273 11.713553 5.476438 11 6 0 1.500046 12.121419 4.200879 12 6 0 -0.086701 10.387081 5.130331 13 6 0 -0.047044 9.169787 4.171172 14 6 0 -1.327764 8.298331 4.357738 15 6 0 -1.293593 7.068910 3.440061 16 6 0 -1.457881 7.852545 5.790808 17 6 0 -2.195267 7.250150 8.027595 18 6 0 -0.874472 7.014121 7.766725 19 6 0 2.936069 4.713969 11.333920 20 6 0 0.108861 6.431821 8.698282 21 6 0 -0.140703 6.388304 10.075662 22 6 0 0.780887 5.823550 10.943001 23 6 0 1.975851 5.299537 10.436796 24 6 0 2.241267 5.346945 9.064421 25 6 0 1.310552 5.910760 8.204371 26 6 0 0.048641 9.668730 2.734310 27 6 0 1.163745 9.371498 1.952157 28 6 0 1.248244 9.869675 0.660846 29 6 0 0.260981 10.664943 0.101224 30 6 0 -0.856142 10.968312 0.872962 31 6 0 -0.940068 10.468420 2.161391 32 1 0 4.072576 11.757405 5.945520 33 1 0 0.833723 12.504659 3.439963 34 1 0 1.010905 8.011559 5.298144 35 1 0 -2.196961 8.913802 4.110613 36 1 0 -2.752088 7.042119 8.928931 37 1 0 -1.053365 6.815316 10.477750 38 1 0 0.587750 5.792830 12.009299 39 1 0 3.170481 4.941005 8.680808 40 1 0 1.505578 5.945957 7.138820 41 1 0 1.961110 8.762112 2.357487 42 1 0 0.371491 11.034068 -0.911212 43 1 0 -1.661409 11.585859 0.492828 44 1 0 -0.929926 11.037464 4.890379 45 1 0 -0.180549 10.044672 6.162652 46 1 0 -0.400344 6.477144 3.649388 47 1 0 -2.176656 6.447439 3.604253 48 1 0 -1.273966 7.375082 2.391697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812476 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668727 4.225584 4.795385 0.000000 5 N 5.451250 3.862147 5.505889 2.817578 0.000000 6 N 5.964323 5.162245 6.106651 3.061931 1.347864 7 N 7.638906 5.300519 5.396074 4.410417 2.188717 8 N 2.556078 5.210593 7.473499 2.814937 4.366262 9 N 9.345680 12.642528 13.320342 9.083934 10.160909 10 C 7.241092 5.820602 5.998597 4.000392 2.080186 11 C 6.592602 3.995523 5.046130 3.737485 1.346784 12 C 4.075165 2.993285 5.795370 2.416992 1.447469 13 C 4.023015 2.865488 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438608 3.838771 15 C 3.721657 3.835012 5.633533 2.918724 5.023696 16 C 1.736111 4.167575 7.189665 2.963589 4.262296 17 C 1.717803 6.239773 9.565123 5.029759 5.927384 18 C 2.540270 6.274440 8.847243 4.135906 5.337412 19 C 8.191179 11.527692 12.412887 8.053954 9.164577 20 C 3.985440 7.569797 9.577519 4.821901 6.046034 21 C 4.698978 8.635141 10.919514 6.138330 7.032206 22 C 6.073635 9.869577 11.738883 7.028573 7.942686 23 C 6.757473 10.156301 11.350378 6.832466 7.988760 24 C 6.293040 9.274053 10.067099 5.681496 7.135769 25 C 4.977014 7.951054 9.107994 4.543389 6.112764 26 C 5.237057 2.371049 3.619214 2.352039 2.970225 27 C 6.417504 3.622820 2.345904 2.645218 3.585942 28 C 7.574555 4.074608 1.341414 4.031146 4.587903 29 C 7.795012 3.615845 2.347386 4.941261 5.063935 30 C 6.858601 2.344686 3.605920 4.790696 4.646126 31 C 5.538882 1.354749 4.061480 3.675623 3.636222 32 H 8.038720 6.894524 6.636413 4.725457 3.121263 33 H 6.754507 3.384333 4.815637 4.217493 2.135532 34 H 4.199118 4.773210 5.746700 0.972994 3.152408 35 H 2.829162 2.244248 6.199511 3.356499 4.130038 36 H 2.454820 7.142154 10.642654 6.093897 6.854142 37 H 4.420246 8.619925 11.417835 6.630120 7.275138 38 H 6.774907 10.722381 12.778836 8.048628 8.790013 39 H 7.120349 9.737222 9.938549 5.872218 7.468993 40 H 4.915377 7.350883 8.113832 3.694201 5.616624 41 H 6.586025 4.512588 2.588242 2.256095 3.703533 42 H 8.827696 4.507116 2.584710 5.983616 6.025975 43 H 7.277499 2.555260 4.507296 5.756748 5.379086 44 H 4.107093 2.295196 6.117094 3.357882 2.080395 45 H 3.526742 3.831805 6.739163 2.716422 2.043910 46 H 4.207727 4.675076 5.557537 2.569202 5.122015 47 H 3.480714 4.404619 6.602549 3.911530 5.938933 48 H 4.616658 3.535907 4.887649 3.292828 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445120 6.412520 0.000000 9 N 9.187335 11.286141 7.630624 0.000000 10 C 1.319266 1.359560 5.729242 9.974845 0.000000 11 C 2.202693 1.318435 5.644434 11.343527 2.086656 12 C 2.429665 3.600909 3.344636 10.006662 3.469312 13 C 3.282586 4.356160 2.974262 10.028019 4.252066 14 C 4.606273 5.853763 2.479594 10.053842 5.702871 15 C 5.699465 6.843740 3.168284 10.355965 6.710112 16 C 4.722623 6.413076 1.300666 8.886851 5.981888 17 C 6.062988 8.056227 2.307917 7.753811 7.380591 18 C 5.262747 7.371956 1.381134 6.861521 6.567242 19 C 8.257952 10.411328 6.490062 1.157518 9.128594 20 C 5.646164 7.875344 2.466388 5.387253 6.872082 21 C 6.556777 8.807342 3.730866 4.830889 7.746939 22 C 7.279050 9.533168 4.876362 3.507831 8.363911 23 C 7.197629 9.411610 5.083731 2.596176 8.185907 24 C 6.375837 8.542341 4.250995 3.510536 7.358343 25 C 5.544844 7.731848 2.869672 4.834194 6.657110 26 C 3.988882 4.265087 4.440785 11.390523 4.583996 27 C 4.333674 4.299248 5.228585 11.614026 4.653592 28 C 5.404160 4.840014 6.577391 12.945501 5.479034 29 C 6.098783 5.321191 7.231384 14.002411 6.168800 30 C 5.859193 5.289517 6.687667 13.825577 6.115603 31 C 4.871761 4.781368 5.350091 12.581150 5.372546 32 H 2.098721 2.151035 6.354876 9.693656 1.080432 33 H 3.230820 2.148825 6.125860 12.279311 3.148068 34 H 3.145734 4.894228 2.016436 8.195085 4.254645 35 H 5.106459 6.114417 3.321550 10.946518 6.145304 36 H 6.938823 8.956999 3.349986 7.703598 8.245735 37 H 6.922223 9.127501 4.066647 5.637191 8.139936 38 H 8.110617 10.349070 5.836238 3.483979 9.167661 39 H 6.634373 8.688219 4.894493 3.489082 7.492685 40 H 5.128719 7.204230 2.519699 5.651248 6.210614 41 H 4.121975 4.353692 4.999512 10.842405 4.442583 42 H 7.036543 6.029462 8.306983 15.014316 6.979256 43 H 6.656170 5.978964 7.432212 14.713283 6.893931 44 H 3.259955 3.978599 4.038749 10.910570 4.128325 45 H 2.506885 4.192597 2.724897 9.139369 3.744308 46 H 5.565101 6.844488 2.972847 9.620334 6.558384 47 H 6.612047 7.847646 3.467778 10.532188 7.686548 48 H 6.028850 6.828323 4.173122 11.315518 6.889987 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332641 1.550278 0.000000 14 C 4.757848 2.549512 1.560284 0.000000 15 C 5.823325 3.914570 2.549920 1.534528 0.000000 16 C 5.431435 2.956389 2.519684 1.506435 2.483362 17 C 7.213068 4.762408 4.813717 3.913962 4.678817 18 C 6.666189 4.352931 4.273117 3.670948 4.347261 19 C 10.383291 8.933412 8.947527 8.927207 9.260064 20 C 7.384684 5.330347 5.292966 4.938429 5.479201 21 C 8.371005 6.359987 6.527513 6.144263 6.769312 22 C 9.254002 7.440811 7.598714 7.344157 7.883432 23 C 9.254789 7.635168 7.637342 7.540662 7.923020 24 C 8.372392 6.804372 6.617733 6.603146 6.862494 25 C 7.391626 5.607092 5.360132 5.240018 5.551714 26 C 3.205165 2.505047 1.524031 2.531403 3.009775 27 C 3.568181 3.563119 2.535888 3.625758 3.681614 28 C 4.203045 4.693195 3.806574 4.771996 4.693534 29 C 4.523691 5.048763 4.346820 5.122780 5.147425 30 C 4.237488 4.365210 3.842853 4.415301 4.688998 31 C 3.584142 3.090219 2.554047 3.111838 3.649198 32 H 3.129567 4.454426 5.178354 6.606808 7.553481 33 H 1.081597 2.861584 3.525874 4.817420 5.837195 34 H 4.281845 2.622214 1.931533 2.536923 3.106730 35 H 4.895386 2.768315 2.165949 1.093334 2.160867 36 H 8.138453 5.720352 5.872011 4.950008 5.679404 37 H 8.606610 6.502833 6.806551 6.303108 7.046352 38 H 10.092311 8.299532 8.558215 8.276057 8.865645 39 H 8.626614 7.271511 6.969354 7.084828 7.205648 40 H 6.838703 5.127666 4.648726 4.614749 4.772546 41 H 3.859484 3.810868 2.736482 3.877214 3.825179 42 H 5.346909 6.093338 5.429672 6.175237 6.117888 43 H 4.902169 5.042143 4.687620 5.084947 5.405951 44 H 2.748660 1.091606 2.187454 2.818657 4.240884 45 H 3.314488 1.091668 2.179275 2.761073 4.184081 46 H 5.981092 4.192752 2.765395 2.163005 1.091741 47 H 6.787352 4.713555 3.502545 2.171211 1.092239 48 H 5.787572 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026316 2.502250 3.721980 1.400482 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486618 3.724069 1.399826 26 C 3.861388 6.237269 5.764051 10.336352 6.786028 27 C 4.890336 7.259065 6.597026 10.623144 7.434022 28 C 6.140720 8.543341 7.946925 11.972659 8.815748 29 C 6.575366 8.973368 8.566076 12.990136 9.583938 30 C 5.852803 8.173540 7.947322 12.764376 9.096517 31 C 4.503732 6.807727 6.584546 11.501018 7.754053 32 H 6.771840 7.996014 7.091461 8.940720 7.186834 33 H 5.693864 7.604671 7.196166 11.288457 8.065650 34 H 2.522481 4.278924 3.262426 7.142194 3.856189 35 H 2.120273 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737933 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184732 5.877933 4.636271 2.673106 3.405342 40 H 3.772838 4.023319 2.683259 4.600322 2.149140 41 H 4.929960 7.191080 6.352625 9.895168 7.004767 42 H 7.641057 10.040346 9.644634 14.016559 10.657956 43 H 6.484415 8.709540 8.627260 13.634109 9.850251 44 H 3.351599 5.078086 4.946081 9.820983 6.065571 45 H 2.564228 3.917455 3.498402 8.054297 4.423332 46 H 2.756047 4.794579 4.179187 8.561102 5.074710 47 H 2.696661 4.495625 4.398065 9.428288 5.583275 48 H 3.437404 5.712070 5.401926 10.235685 6.524949 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043164 9.094185 9.062686 7.972186 6.755466 27 C 8.751706 9.673148 9.446136 8.242717 7.147618 28 C 10.133503 11.059488 10.815950 9.594856 8.519487 29 C 10.860037 11.885013 11.770829 10.608560 9.453298 30 C 10.304271 11.426029 11.472668 10.406427 9.166403 31 C 8.939911 10.082320 10.183431 9.165273 7.896528 32 H 7.977282 8.427376 8.140754 7.360383 6.849411 33 H 9.076993 10.046671 10.108111 9.211329 8.149015 34 H 5.175503 6.058441 5.889985 4.774809 3.598513 35 H 6.796186 8.068380 8.396181 7.547221 6.170880 36 H 2.926055 4.245386 5.259625 5.274995 4.279019 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083823 41 H 8.344028 9.150908 8.790044 7.531588 6.537544 42 H 11.939717 12.955287 12.815463 11.634117 10.498760 43 H 11.007171 12.180933 12.313813 11.297218 10.025327 44 H 7.008902 8.169823 8.492943 7.736995 6.502720 45 H 5.355582 6.449338 6.740524 6.029436 4.845742 46 H 6.432131 7.417499 7.287110 6.130093 4.898553 47 H 6.784374 7.936846 8.077415 7.109330 5.797390 48 H 7.829516 8.930536 8.921480 7.809958 6.527721 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555761 5.486420 6.282368 7.062403 7.116585 33 H 3.026019 3.484133 3.852072 3.854837 3.435913 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739864 4.020294 4.968302 5.018284 4.062166 36 H 7.288107 8.332775 9.610358 10.006591 9.160144 37 H 8.325698 9.172534 10.535564 11.145377 10.466051 38 H 10.066710 10.690404 12.076602 12.870374 12.364806 39 H 8.213289 8.302470 9.607632 10.716246 10.653854 40 H 5.948228 6.225163 7.577990 8.564205 8.370349 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734896 3.973921 4.898684 4.949045 4.018690 45 H 3.456500 4.470857 5.686998 6.109059 5.412057 46 H 3.350400 3.701925 4.812327 5.528515 5.299706 47 H 4.010669 4.736858 5.666153 6.000052 5.444447 48 H 2.669737 3.181400 3.947200 4.292495 3.923319 31 32 33 34 35 31 C 0.000000 32 H 6.411530 0.000000 33 H 2.987867 4.162496 0.000000 34 H 4.436404 4.881013 4.865407 0.000000 35 H 2.792147 7.124609 4.746480 3.537609 0.000000 36 H 7.798882 8.815368 8.533825 5.318134 5.198803 37 H 9.084043 8.440416 9.244467 5.702677 6.800873 38 H 11.008027 9.191821 10.887730 7.081061 8.937802 39 H 9.484289 7.399925 9.493986 5.053166 8.091924 40 H 7.156022 6.464238 7.559729 2.810605 5.629115 41 H 3.371464 5.128747 4.055788 3.180202 4.515088 42 H 3.388367 7.825344 4.616169 6.935453 6.025877 43 H 2.133800 7.914535 3.969317 6.558044 4.529357 44 H 2.787704 5.163009 2.714190 3.617900 2.592942 45 H 4.094695 4.590171 3.807010 2.510077 3.091221 46 H 4.293684 7.291117 6.156112 2.657903 3.062330 47 H 4.447391 8.528199 6.766040 3.933991 2.517888 48 H 3.119818 7.773025 5.643915 3.751423 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309965 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289124 4.958116 4.298251 0.000000 40 H 4.746977 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877823 10.191184 7.486510 5.567709 42 H 11.068912 12.228513 13.944782 11.703274 9.590518 43 H 9.643806 11.082710 13.086137 11.599322 9.274023 44 H 5.965983 7.004318 8.971540 8.267255 6.075410 45 H 4.824981 5.459910 7.269919 6.604387 4.538214 46 H 5.807192 6.867847 8.445871 6.358121 4.011338 47 H 5.388595 6.974386 8.872161 7.525466 5.128693 48 H 6.710524 8.108406 9.923093 8.076556 5.683611 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531499 0.000000 44 H 4.466638 5.945768 4.491576 0.000000 45 H 4.550928 7.164021 6.059299 1.779292 0.000000 46 H 3.530800 6.493100 6.136214 4.755737 4.369447 47 H 4.902372 6.922402 6.029080 4.927147 4.844578 48 H 3.520049 5.196625 4.635349 4.446888 4.747881 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367501 0.0722976 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1214215172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000007 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2765. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3034 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2765. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2411 2069. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000087 -0.000004502 -0.000002132 2 9 -0.000001188 -0.000001814 -0.000000536 3 9 0.000001954 0.000004366 0.000001550 4 8 0.000000696 0.000001265 0.000000476 5 7 -0.000002841 0.000000712 0.000001307 6 7 -0.000003067 0.000002359 0.000002026 7 7 -0.000003839 0.000002877 0.000002725 8 7 0.000000842 -0.000001254 -0.000001055 9 7 0.000001225 0.000001568 0.000000386 10 6 -0.000003673 0.000003292 0.000002802 11 6 -0.000003522 0.000002249 0.000002202 12 6 -0.000002107 -0.000000406 0.000000412 13 6 0.000000031 0.000000058 -0.000000059 14 6 0.000000749 -0.000001640 -0.000001037 15 6 0.000002942 -0.000001172 -0.000001474 16 6 0.000000841 -0.000002039 -0.000001300 17 6 0.000000013 -0.000003713 -0.000001878 18 6 0.000000354 -0.000002410 -0.000001197 19 6 0.000001106 0.000000885 0.000000177 20 6 0.000000613 -0.000001488 -0.000000952 21 6 -0.000000180 -0.000002227 -0.000001009 22 6 -0.000000072 -0.000001455 -0.000000676 23 6 0.000000910 0.000000119 -0.000000294 24 6 0.000001737 0.000000906 -0.000000046 25 6 0.000001412 0.000000199 -0.000000396 26 6 0.000000203 0.000000601 0.000000280 27 6 0.000000976 0.000002303 0.000000770 28 6 0.000001203 0.000002814 0.000001020 29 6 0.000000562 0.000001848 0.000000807 30 6 -0.000000198 0.000000276 0.000000143 31 6 -0.000000346 -0.000000362 0.000000013 32 1 -0.000004129 0.000004215 0.000003315 33 1 -0.000003586 0.000001292 0.000001668 34 1 0.000000646 0.000000864 0.000000199 35 1 0.000000334 -0.000002480 -0.000001314 36 1 -0.000000265 -0.000004864 -0.000002339 37 1 -0.000000896 -0.000003487 -0.000001420 38 1 -0.000000596 -0.000002101 -0.000000844 39 1 0.000002360 0.000002167 0.000000319 40 1 0.000002076 0.000000764 -0.000000265 41 1 0.000001529 0.000003028 0.000001023 42 1 0.000000727 0.000002367 0.000000931 43 1 -0.000000718 -0.000000523 -0.000000060 44 1 -0.000002584 -0.000001254 0.000000179 45 1 -0.000002195 -0.000000946 0.000000248 46 1 0.000003431 -0.000000225 -0.000001174 47 1 0.000003507 -0.000002270 -0.000002199 48 1 0.000003109 -0.000000763 -0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004864 RMS 0.000001853 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 0.000000056 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 19 32 DE= 3.18D-12 DEPred=-3.40D-11 R=-9.38D-02 Trust test=-9.38D-02 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00167 0.00269 0.00354 0.00392 0.00695 Eigenvalues --- 0.00963 0.01003 0.01189 0.01329 0.01618 Eigenvalues --- 0.01676 0.01800 0.01896 0.02092 0.02101 Eigenvalues --- 0.02151 0.02161 0.02187 0.02192 0.02200 Eigenvalues --- 0.02209 0.02215 0.02222 0.02234 0.02240 Eigenvalues --- 0.02249 0.02264 0.02272 0.02298 0.02392 Eigenvalues --- 0.02485 0.02541 0.02956 0.03554 0.04533 Eigenvalues --- 0.04823 0.05009 0.05386 0.05569 0.05624 Eigenvalues --- 0.05668 0.05924 0.06532 0.06810 0.07398 Eigenvalues --- 0.07597 0.08256 0.08525 0.09391 0.12718 Eigenvalues --- 0.15359 0.15393 0.15899 0.15936 0.15982 Eigenvalues --- 0.15997 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16015 0.16026 0.16169 0.16768 0.17230 Eigenvalues --- 0.18911 0.19615 0.20952 0.22018 0.22055 Eigenvalues --- 0.22823 0.22930 0.23192 0.23654 0.24096 Eigenvalues --- 0.24594 0.24654 0.24761 0.24966 0.25002 Eigenvalues --- 0.25138 0.25249 0.25941 0.26158 0.26904 Eigenvalues --- 0.28549 0.29096 0.29545 0.30629 0.31735 Eigenvalues --- 0.33264 0.33387 0.34438 0.34583 0.34649 Eigenvalues --- 0.34715 0.34730 0.34991 0.35390 0.35481 Eigenvalues --- 0.35504 0.35521 0.35544 0.35594 0.35640 Eigenvalues --- 0.35732 0.35871 0.36177 0.36393 0.36886 Eigenvalues --- 0.38476 0.39221 0.39991 0.42259 0.42521 Eigenvalues --- 0.42975 0.43606 0.45806 0.46072 0.46565 Eigenvalues --- 0.46910 0.46986 0.47222 0.47449 0.47723 Eigenvalues --- 0.48089 0.49107 0.49797 0.50704 0.52612 Eigenvalues --- 0.52957 0.53746 0.54102 0.56129 0.60146 Eigenvalues --- 0.65052 0.68901 1.29904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-6.66423074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66542410D-03 Quartic linear search produced a step of -0.56992. Iteration 1 RMS(Cart)= 0.00002679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 -0.00000 0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 0.00000 -0.00000 0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 -0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58296 0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 -0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 -0.00000 0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 0.00000 2.61642 R51 2.04782 0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 0.00000 -0.00000 1.56156 A2 1.87388 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1.90534 A21 1.91530 -0.00000 -0.00000 0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 -0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 -0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 0.00000 1.93659 A28 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 -0.00000 0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 -0.00000 0.00000 -0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 -0.00000 0.00000 0.00000 1.92619 A35 1.92814 -0.00000 -0.00000 0.00000 0.00000 1.92814 A36 1.90103 -0.00000 -0.00000 0.00000 -0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 -0.00000 0.00000 -0.00000 1.89472 A39 1.98745 0.00000 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2.09061 A58 2.09327 -0.00000 0.00000 -0.00000 0.00000 2.09327 A59 2.09930 0.00000 -0.00000 0.00000 -0.00000 2.09930 A60 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 0.00000 -0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 0.00000 0.00000 -0.00000 0.00000 2.10432 A64 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 -0.00000 -0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 0.00000 -0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 -0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 A69 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 -0.00000 -0.00000 0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 0.00000 -0.00000 0.00000 2.07004 A73 2.07329 0.00000 -0.00000 0.00000 0.00000 2.07329 A74 2.13985 0.00000 -0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 0.00000 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0.00387 -0.00000 0.00000 -0.00000 0.00000 0.00387 D101 -3.10764 0.00000 0.00000 -0.00000 0.00000 -3.10764 D102 0.02451 0.00000 0.00000 -0.00000 0.00000 0.02451 D103 -0.00061 -0.00000 -0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 -0.00000 0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 -0.00000 0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D110 0.00205 0.00000 -0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 -0.00000 0.00000 0.00000 -3.13904 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 0.000027 0.000004 NO Predicted change in Energy=-1.866348D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963351 7.933988 6.651636 2 9 0 -2.033485 10.791892 2.892936 3 9 0 2.330433 9.570815 -0.073274 4 8 0 1.107537 8.410836 4.416125 5 7 0 1.139987 11.152623 5.064392 6 7 0 2.168739 10.875916 5.890129 7 7 0 2.738538 12.508528 4.434601 8 7 0 -0.478882 7.355817 6.488331 9 7 0 3.707015 4.241687 12.056715 10 6 0 3.100284 11.713517 5.476474 11 6 0 1.500084 12.121388 4.200881 12 6 0 -0.086702 10.387083 5.130328 13 6 0 -0.047051 9.169789 4.171169 14 6 0 -1.327774 8.298337 4.357737 15 6 0 -1.293612 7.068919 3.440055 16 6 0 -1.457888 7.852546 5.790806 17 6 0 -2.195274 7.250128 8.027587 18 6 0 -0.874476 7.014118 7.766720 19 6 0 2.936085 4.714002 11.333919 20 6 0 0.108863 6.431826 8.698279 21 6 0 -0.140713 6.388285 10.075656 22 6 0 0.780882 5.823539 10.942996 23 6 0 1.975862 5.299560 10.436794 24 6 0 2.241289 5.346993 9.064423 25 6 0 1.310569 5.910799 8.204372 26 6 0 0.048634 9.668731 2.734307 27 6 0 1.163735 9.371493 1.952152 28 6 0 1.248236 9.869671 0.660842 29 6 0 0.260975 10.664943 0.101221 30 6 0 -0.856146 10.968317 0.872961 31 6 0 -0.940072 10.468425 2.161389 32 1 0 4.072579 11.757361 5.945573 33 1 0 0.833780 12.504627 3.439947 34 1 0 1.010895 8.011559 5.298142 35 1 0 -2.196969 8.913814 4.110619 36 1 0 -2.752097 7.042086 8.928920 37 1 0 -1.053388 6.815270 10.477741 38 1 0 0.587735 5.792801 12.009291 39 1 0 3.170516 4.941079 8.680812 40 1 0 1.505605 5.946014 7.138823 41 1 0 1.961099 8.762104 2.357482 42 1 0 0.371486 11.034068 -0.911214 43 1 0 -1.661410 11.585868 0.492828 44 1 0 -0.929917 11.037476 4.890370 45 1 0 -0.180562 10.044674 6.162648 46 1 0 -0.400362 6.477152 3.649372 47 1 0 -2.176676 6.447449 3.604253 48 1 0 -1.273995 7.375096 2.391693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812493 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668729 4.225584 4.795386 0.000000 5 N 5.451269 3.862159 5.505896 2.817570 0.000000 6 N 5.964325 5.162258 6.106685 3.061937 1.347864 7 N 7.638927 5.300545 5.396077 4.410395 2.188717 8 N 2.556078 5.210592 7.473495 2.814930 4.366243 9 N 9.345680 12.642522 13.320330 9.083925 10.160868 10 C 7.241099 5.820622 5.998628 4.000385 2.080186 11 C 6.592630 3.995547 5.046118 3.737462 1.346784 12 C 4.075188 2.993285 5.795370 2.416991 1.447469 13 C 4.023024 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885196 2.438608 3.838770 15 C 3.721642 3.835007 5.633531 2.918728 5.023695 16 C 1.736111 4.167580 7.189663 2.963586 4.262293 17 C 1.717803 6.239784 9.565122 5.029758 5.927391 18 C 2.540270 6.274445 8.847240 4.135902 5.337402 19 C 8.191179 11.527687 12.412876 8.053946 9.164538 20 C 3.985440 7.569797 9.577513 4.821895 6.046013 21 C 4.698978 8.635149 10.919516 6.138333 7.032202 22 C 6.073635 9.869582 11.738883 7.028574 7.942674 23 C 6.757474 10.156297 11.350369 6.832458 7.988725 24 C 6.293041 9.274043 10.067081 5.681479 7.135717 25 C 4.977015 7.951045 9.107977 4.543371 6.112715 26 C 5.237065 2.371049 3.619214 2.352039 2.970233 27 C 6.417508 3.622820 2.345904 2.645218 3.585948 28 C 7.574559 4.074608 1.341414 4.031147 4.587913 29 C 7.795020 3.615845 2.347386 4.941261 5.063948 30 C 6.858612 2.344686 3.605920 4.790697 4.646140 31 C 5.538894 1.354749 4.061480 3.675623 3.636235 32 H 8.038720 6.894544 6.636458 4.725454 3.121263 33 H 6.754546 3.384360 4.815594 4.217462 2.135532 34 H 4.199119 4.773209 5.746701 0.972994 3.152394 35 H 2.829164 2.244250 6.199515 3.356499 4.130040 36 H 2.454820 7.142167 10.642653 6.093897 6.854152 37 H 4.420245 8.619941 11.417845 6.630130 7.275155 38 H 6.774907 10.722390 12.778841 8.048632 8.790011 39 H 7.120350 9.737205 9.938522 5.872194 7.468924 40 H 4.915379 7.350867 8.113806 3.694169 5.616557 41 H 6.586026 4.512588 2.588242 2.256095 3.703535 42 H 8.827703 4.507116 2.584710 5.983616 6.025987 43 H 7.277513 2.555261 4.507296 5.756749 5.379101 44 H 4.107134 2.295194 6.117086 3.357882 2.080396 45 H 3.526757 3.831798 6.739167 2.716427 2.043910 46 H 4.207716 4.675069 5.557525 2.569203 5.122010 47 H 3.480690 4.404618 6.602548 3.911531 5.938932 48 H 4.616644 3.535897 4.887652 3.292837 5.219228 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445092 6.412490 0.000000 9 N 9.187278 11.286063 7.630625 0.000000 10 C 1.319266 1.359560 5.729209 9.974765 0.000000 11 C 2.202693 1.318435 5.644414 11.343472 2.086656 12 C 2.429664 3.600910 3.344630 10.006648 3.469312 13 C 3.282593 4.356155 2.974258 10.028012 4.252069 14 C 4.606271 5.853760 2.479595 10.053843 5.702869 15 C 5.699470 6.843735 3.168293 10.355981 6.710112 16 C 4.722611 6.413069 1.300666 8.886851 5.981875 17 C 6.062976 8.056229 2.307917 7.753812 7.380580 18 C 5.262721 7.371935 1.381134 6.861522 6.567213 19 C 8.257896 10.411256 6.490062 1.157518 9.128517 20 C 5.646125 7.875306 2.466388 5.387253 6.872036 21 C 6.556755 8.807324 3.730868 4.830889 7.746911 22 C 7.279019 9.533137 4.876363 3.507831 8.363870 23 C 7.197577 9.411547 5.083731 2.596176 8.185838 24 C 6.375767 8.542254 4.250995 3.510536 7.358252 25 C 5.544778 7.731771 2.869670 4.834194 6.657029 26 C 3.988903 4.265095 4.440781 11.390515 4.584015 27 C 4.333703 4.299249 5.228581 11.614016 4.653615 28 C 5.404193 4.840023 6.577388 12.945490 5.479066 29 C 6.098813 5.321213 7.231382 14.002401 6.168835 30 C 5.859218 5.289545 6.687665 13.825568 6.115635 31 C 4.871781 4.781389 5.350089 12.581142 5.372570 32 H 2.098721 2.151035 6.354839 9.693557 1.080432 33 H 3.230820 2.148826 6.125844 12.279264 3.148068 34 H 3.145726 4.894199 2.016428 8.195078 4.254625 35 H 5.106457 6.114423 3.321549 10.946517 6.145306 36 H 6.938813 8.957006 3.349986 7.703600 8.245727 37 H 6.922221 9.127510 4.066650 5.637191 8.139932 38 H 8.110597 10.349052 5.836240 3.483979 9.167633 39 H 6.634287 8.688107 4.894491 3.489082 7.492572 40 H 5.128637 7.204133 2.519697 5.651248 6.210515 41 H 4.122003 4.353680 4.999506 10.842394 4.442599 42 H 7.036575 6.029486 8.306981 15.014306 6.979294 43 H 6.656194 5.978998 7.432211 14.713275 6.893964 44 H 3.259952 3.978603 4.038753 10.910563 4.128325 45 H 2.506879 4.192597 2.724889 9.139361 3.744305 46 H 5.565105 6.844471 2.972861 9.620356 6.558379 47 H 6.612047 7.847642 3.467786 10.532203 7.686545 48 H 6.028865 6.828325 4.173130 11.315536 6.889999 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332634 1.550278 0.000000 14 C 4.757847 2.549512 1.560284 0.000000 15 C 5.823319 3.914571 2.549920 1.534528 0.000000 16 C 5.431434 2.956393 2.519685 1.506435 2.483362 17 C 7.213081 4.762423 4.813722 3.913962 4.678811 18 C 6.666180 4.352935 4.273118 3.670949 4.347265 19 C 10.383241 8.933399 8.947520 8.927209 9.260078 20 C 7.384660 5.330344 5.292964 4.938430 5.479209 21 C 8.371001 6.359997 6.527518 6.144266 6.769315 22 C 9.253986 7.440815 7.598716 7.344160 7.883439 23 C 9.254745 7.635158 7.637336 7.540664 7.923033 24 C 8.372327 6.804348 6.617719 6.603146 6.862512 25 C 7.391567 5.607069 5.360118 5.240018 5.551731 26 C 3.205164 2.505047 1.524031 2.531403 3.009772 27 C 3.568169 3.563119 2.535887 3.625758 3.681611 28 C 4.203039 4.693195 3.806574 4.771997 4.693531 29 C 4.523697 5.048763 4.346820 5.122780 5.147421 30 C 4.237505 4.365209 3.842853 4.415302 4.688993 31 C 3.584157 3.090219 2.554047 3.111838 3.649194 32 H 3.129567 4.454426 5.178358 6.606806 7.553484 33 H 1.081597 2.861585 3.525861 4.817419 5.837184 34 H 4.281820 2.622212 1.931532 2.536923 3.106736 35 H 4.895394 2.768312 2.165949 1.093334 2.160867 36 H 8.138471 5.720370 5.872017 4.950008 5.679395 37 H 8.606631 6.502858 6.806565 6.303112 7.046351 38 H 10.092308 8.299544 8.558222 8.276060 8.865650 39 H 8.626527 7.271477 6.969334 7.084827 7.205670 40 H 6.838624 5.127629 4.648702 4.614748 4.772569 41 H 3.859462 3.810869 2.736482 3.877213 3.825178 42 H 5.346916 6.093337 5.429672 6.175238 6.117884 43 H 4.902192 5.042142 4.687621 5.084948 5.405946 44 H 2.748666 1.091605 2.187455 2.818664 4.240888 45 H 3.314490 1.091668 2.179275 2.761067 4.184078 46 H 5.981076 4.192753 2.765392 2.163005 1.091741 47 H 6.787349 4.713555 3.502545 2.171211 1.092239 48 H 5.787570 4.240501 2.809421 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026315 2.502250 3.721979 1.400483 22 C 5.972773 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937616 3.764482 2.456426 2.420365 25 C 4.154519 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237273 5.764051 10.336345 6.786025 27 C 4.890334 7.259066 6.597024 10.623135 7.434018 28 C 6.140719 8.543343 7.946924 11.972649 8.815744 29 C 6.575367 8.973372 8.566076 12.990127 9.583935 30 C 5.852805 8.173547 7.947324 12.764369 9.096515 31 C 4.503734 6.807734 6.584548 11.501012 7.754052 32 H 6.771824 7.995994 7.091423 8.940626 7.186777 33 H 5.693868 7.604694 7.196165 11.288414 8.065634 34 H 2.522477 4.278922 3.262421 7.142187 3.856183 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934400 37 H 4.817356 2.737930 2.724185 4.589582 2.159709 38 H 6.862702 5.071776 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772837 4.023322 2.683260 4.600322 2.149140 41 H 4.929957 7.191078 6.352621 9.895158 7.004761 42 H 7.641058 10.040350 9.644634 14.016550 10.657953 43 H 6.484419 8.709549 8.627264 13.634102 9.850250 44 H 3.351614 5.078116 4.946097 9.820978 6.065578 45 H 2.564226 3.917467 3.498404 8.054290 4.423331 46 H 2.756049 4.794576 4.179195 8.561123 5.074723 47 H 2.696658 4.495611 4.398065 9.428303 5.583281 48 H 3.437404 5.712064 5.401929 10.235702 6.524958 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043169 9.094188 9.062680 7.972172 6.755452 27 C 8.751710 9.673149 9.446128 8.242701 7.147602 28 C 10.133506 11.059489 10.815942 9.594840 8.519471 29 C 10.860042 11.885015 11.770822 10.608545 9.453284 30 C 10.304277 11.426032 11.472662 10.406414 9.166391 31 C 8.939918 10.082324 10.183426 9.165260 7.896516 32 H 7.977242 8.427322 8.140669 7.360277 6.849318 33 H 9.076998 10.046664 10.108076 9.211272 8.148965 34 H 5.175505 6.058441 5.889978 4.774793 3.598495 35 H 6.796186 8.068380 8.396180 7.547219 6.170878 36 H 2.926053 4.245385 5.259627 5.274998 4.279023 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344030 9.150908 8.790035 7.531570 6.537526 42 H 11.939722 12.955289 12.815455 11.634102 10.498746 43 H 11.007178 12.180937 12.313808 11.297206 10.025316 44 H 7.008923 8.169838 8.492941 7.736980 6.502707 45 H 5.355595 6.449347 6.740519 6.029417 4.845723 46 H 6.432141 7.417512 7.287130 6.130118 4.898577 47 H 6.784371 7.936848 8.077427 7.109351 5.797410 48 H 7.829521 8.930544 8.921495 7.809977 6.527738 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555784 5.486451 6.282410 7.062446 7.116622 33 H 3.026002 3.484097 3.852038 3.854820 3.435916 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020297 4.968306 5.018289 4.062170 36 H 7.288112 8.332777 9.610360 10.006596 9.160153 37 H 8.325711 9.172545 10.535576 11.145390 10.466065 38 H 10.066717 10.690410 12.076607 12.870380 12.364814 39 H 8.213268 8.302446 9.607607 10.716223 10.653833 40 H 5.948205 6.225137 7.577965 8.564183 8.370330 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734892 3.973915 4.898676 4.949036 4.018682 45 H 3.456499 4.470860 5.687000 6.109058 5.412054 46 H 3.350391 3.701915 4.812315 5.528503 5.299695 47 H 4.010668 4.736857 5.666153 6.000052 5.444447 48 H 2.669736 3.181403 3.947201 4.292492 3.923313 31 32 33 34 35 31 C 0.000000 32 H 6.411558 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.880995 4.865379 0.000000 35 H 2.792150 7.124609 4.746491 3.537608 0.000000 36 H 7.798891 8.815349 8.533855 5.318133 5.198803 37 H 9.084057 8.440401 9.244497 5.702686 6.800875 38 H 11.008035 9.191779 10.887736 7.081065 8.937803 39 H 9.484270 7.399795 9.493906 5.053145 8.091921 40 H 7.156003 6.464129 7.559658 2.810572 5.629112 41 H 3.371464 5.128773 4.055743 3.180202 4.515090 42 H 3.388367 7.825392 4.616153 6.935453 6.025882 43 H 2.133800 7.914572 3.969333 6.558044 4.529361 44 H 2.787698 5.163008 2.714201 3.617901 2.592947 45 H 4.094691 4.590167 3.807014 2.510080 3.091208 46 H 4.293675 7.291115 6.156088 2.657912 3.062330 47 H 4.447391 8.528196 6.766036 3.933994 2.517890 48 H 3.119812 7.773041 5.643903 3.751434 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309957 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289128 4.958116 4.298251 0.000000 40 H 4.746983 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877832 10.191188 7.486483 5.567680 42 H 11.068918 12.228526 13.944788 11.703250 9.590496 43 H 9.643817 11.082725 13.086146 11.599303 9.274005 44 H 5.966018 7.004355 8.971562 8.267229 6.075384 45 H 4.824996 5.459936 7.269934 6.604359 4.538181 46 H 5.807188 6.867852 8.445882 6.358151 4.011369 47 H 5.388579 6.974375 8.872158 7.525495 5.128724 48 H 6.710515 8.108406 9.923099 8.076580 5.683633 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466633 5.945758 4.491569 0.000000 45 H 4.550933 7.164021 6.059295 1.779292 0.000000 46 H 3.530791 6.493088 6.136204 4.755740 4.369449 47 H 4.902371 6.922402 6.029081 4.927154 4.844572 48 H 3.520056 5.196622 4.635341 4.446887 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367496 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217903605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= 0.000004 -0.000004 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000007 -0.000009 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1278 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000087 -0.000004213 -0.000002120 2 9 -0.000001171 -0.000001861 -0.000000561 3 9 0.000001995 0.000004365 0.000001519 4 8 0.000000727 0.000001281 0.000000381 5 7 -0.000002869 0.000001133 0.000001392 6 7 -0.000002953 0.000001898 0.000001755 7 7 -0.000004093 0.000003266 0.000002908 8 7 0.000000750 -0.000001369 -0.000000957 9 7 0.000001202 0.000001532 0.000000388 10 6 -0.000003723 0.000003243 0.000002785 11 6 -0.000003562 0.000001814 0.000002048 12 6 -0.000002015 -0.000000398 0.000000440 13 6 -0.000000004 0.000000070 0.000000004 14 6 0.000000852 -0.000001607 -0.000001040 15 6 0.000002902 -0.000001170 -0.000001469 16 6 0.000000541 -0.000002216 -0.000001323 17 6 -0.000000036 -0.000003886 -0.000001935 18 6 0.000000446 -0.000002261 -0.000001194 19 6 0.000000934 0.000001028 -0.000000017 20 6 0.000000613 -0.000001451 -0.000000894 21 6 -0.000000131 -0.000002198 -0.000001003 22 6 0.000000179 -0.000001517 -0.000000766 23 6 0.000000944 0.000000082 -0.000000182 24 6 0.000001604 0.000000873 0.000000103 25 6 0.000001508 0.000000083 -0.000000377 26 6 0.000000271 0.000000669 0.000000258 27 6 0.000001010 0.000002270 0.000000807 28 6 0.000001175 0.000002803 0.000001078 29 6 0.000000589 0.000001865 0.000000718 30 6 -0.000000232 0.000000261 0.000000205 31 6 -0.000000357 -0.000000315 0.000000027 32 1 -0.000004070 0.000004217 0.000003334 33 1 -0.000003519 0.000001331 0.000001753 34 1 0.000000697 0.000000862 0.000000212 35 1 0.000000316 -0.000002503 -0.000001328 36 1 -0.000000262 -0.000004890 -0.000002317 37 1 -0.000000890 -0.000003412 -0.000001423 38 1 -0.000000578 -0.000002048 -0.000000877 39 1 0.000002292 0.000002137 0.000000326 40 1 0.000002032 0.000000743 -0.000000278 41 1 0.000001516 0.000003051 0.000001024 42 1 0.000000734 0.000002364 0.000000928 43 1 -0.000000732 -0.000000537 -0.000000050 44 1 -0.000002616 -0.000001304 0.000000173 45 1 -0.000002177 -0.000000825 0.000000269 46 1 0.000003433 -0.000000209 -0.000001171 47 1 0.000003506 -0.000002273 -0.000002219 48 1 0.000003134 -0.000000780 -0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004890 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000395 RMS 0.000000078 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 19 33 DE= -4.09D-11 DEPred=-1.87D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00261 0.00316 0.00384 0.00689 Eigenvalues --- 0.00905 0.00986 0.01177 0.01317 0.01624 Eigenvalues --- 0.01668 0.01802 0.01905 0.02094 0.02101 Eigenvalues --- 0.02151 0.02160 0.02189 0.02191 0.02200 Eigenvalues --- 0.02209 0.02215 0.02221 0.02234 0.02241 Eigenvalues --- 0.02249 0.02264 0.02271 0.02297 0.02395 Eigenvalues --- 0.02485 0.02530 0.02932 0.03553 0.04537 Eigenvalues --- 0.04811 0.05021 0.05431 0.05534 0.05566 Eigenvalues --- 0.05669 0.05900 0.06545 0.06928 0.07182 Eigenvalues --- 0.07664 0.08258 0.08574 0.09492 0.12736 Eigenvalues --- 0.15087 0.15420 0.15898 0.15950 0.15982 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16024 0.16026 0.16168 0.16754 0.17290 Eigenvalues --- 0.18880 0.19770 0.20866 0.22012 0.22096 Eigenvalues --- 0.22756 0.22920 0.23281 0.23633 0.24148 Eigenvalues --- 0.24589 0.24677 0.24843 0.24964 0.24997 Eigenvalues --- 0.25118 0.25378 0.25953 0.26349 0.26876 Eigenvalues --- 0.28587 0.29094 0.29557 0.30588 0.31709 Eigenvalues --- 0.33246 0.33671 0.34432 0.34571 0.34637 Eigenvalues --- 0.34704 0.34742 0.34993 0.35390 0.35485 Eigenvalues --- 0.35505 0.35531 0.35544 0.35597 0.35639 Eigenvalues --- 0.35735 0.35888 0.36161 0.36370 0.37018 Eigenvalues --- 0.38883 0.39133 0.40269 0.42253 0.42532 Eigenvalues --- 0.43028 0.43574 0.45805 0.46036 0.46558 Eigenvalues --- 0.46913 0.47041 0.47198 0.47651 0.47704 Eigenvalues --- 0.48079 0.49668 0.49843 0.51222 0.52483 Eigenvalues --- 0.53033 0.53744 0.54186 0.56125 0.60197 Eigenvalues --- 0.64983 0.68511 1.30041 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.64308555D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28183 0.71817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002095 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 -0.00000 0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 -0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 0.00000 -0.00000 2.60997 R15 2.18739 0.00000 -0.00000 0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 -0.00000 0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 -0.00000 0.00000 -0.00000 2.64653 R34 2.64529 0.00000 -0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61642 0.00000 -0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10638 0.00000 0.00000 -0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 -0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 -0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 0.00000 2.00828 A10 2.12359 0.00000 -0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 -0.00000 0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 -0.00000 0.00000 1.94489 A16 1.90658 -0.00000 -0.00000 0.00000 -0.00000 1.90657 A17 1.85649 -0.00000 0.00000 -0.00000 0.00000 1.85649 A18 1.93007 -0.00000 -0.00000 0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 0.00000 -0.00000 0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 0.00000 -0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 -0.00000 0.00000 0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 0.00000 1.92153 A25 1.90483 0.00000 -0.00000 0.00000 0.00000 1.90483 A26 1.92529 0.00000 -0.00000 0.00000 0.00000 1.92529 A27 1.93659 0.00000 -0.00000 0.00000 0.00000 1.93659 A28 1.92829 -0.00000 -0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 -0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 -0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 0.00000 -0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 -0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 -0.00000 -0.00000 0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 -0.00000 0.00000 1.89472 A39 1.98745 -0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 -0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 0.00000 -0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 0.00000 -0.00000 0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 0.00000 2.11156 A44 2.24517 -0.00000 -0.00000 0.00000 -0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 -0.00000 -0.00000 0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 0.00000 -0.00000 0.00000 -0.00000 2.09050 A50 2.08108 -0.00000 0.00000 -0.00000 0.00000 2.08108 A51 2.10562 -0.00000 -0.00000 0.00000 -0.00000 2.10562 A52 2.09693 -0.00000 -0.00000 0.00000 -0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 0.00000 2.08045 A54 2.08748 0.00000 0.00000 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2.07329 -0.00000 -0.00000 0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 -0.00000 0.00000 2.13985 A75 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 A76 2.09474 0.00000 0.00000 -0.00000 0.00000 2.09474 A77 2.12474 0.00000 0.00000 -0.00000 0.00000 2.12474 A78 2.07846 -0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 -0.00000 0.00000 -0.00000 0.00000 2.12511 A80 2.07961 0.00000 -0.00000 0.00000 0.00000 2.07961 A81 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A82 2.05467 0.00000 -0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 -0.00000 -0.00000 0.00000 0.00000 3.14028 A85 3.14339 0.00000 0.00000 -0.00000 0.00000 3.14339 D1 -0.00089 0.00000 -0.00000 0.00000 0.00000 -0.00089 D2 3.12150 0.00000 0.00000 0.00000 0.00000 3.12151 D3 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 -0.00000 0.00000 -0.00000 0.00000 -3.11002 D5 1.18027 -0.00000 0.00000 0.00000 0.00001 1.18028 D6 -0.94345 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 -0.00000 0.00000 3.13847 D117 -0.00019 0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.432810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963339 7.934019 6.651646 2 9 0 -2.033489 10.791881 2.892929 3 9 0 2.330443 9.570822 -0.073268 4 8 0 1.107543 8.410844 4.416130 5 7 0 1.139975 11.152635 5.064390 6 7 0 2.168730 10.875935 5.890123 7 7 0 2.738515 12.508553 4.434597 8 7 0 -0.478880 7.355810 6.488330 9 7 0 3.707002 4.241648 12.056706 10 6 0 3.100269 11.713542 5.476468 11 6 0 1.500063 12.121406 4.200880 12 6 0 -0.086709 10.387086 5.130326 13 6 0 -0.047049 9.169790 4.171170 14 6 0 -1.327768 8.298332 4.357737 15 6 0 -1.293594 7.068909 3.440062 16 6 0 -1.457882 7.852549 5.790808 17 6 0 -2.195264 7.250159 8.027597 18 6 0 -0.874471 7.014126 7.766724 19 6 0 2.936075 4.713971 11.333912 20 6 0 0.108864 6.431825 8.698280 21 6 0 -0.140701 6.388302 10.075659 22 6 0 0.780890 5.823546 10.942997 23 6 0 1.975856 5.299539 10.436790 24 6 0 2.241272 5.346953 9.064416 25 6 0 1.310557 5.910770 8.204367 26 6 0 0.048637 9.668730 2.734307 27 6 0 1.163742 9.371498 1.952156 28 6 0 1.248243 9.869673 0.660844 29 6 0 0.260978 10.664938 0.101219 30 6 0 -0.856146 10.968307 0.872956 31 6 0 -0.940072 10.468417 2.161385 32 1 0 4.072565 11.757393 5.945565 33 1 0 0.833755 12.504641 3.439949 34 1 0 1.010898 8.011564 5.298145 35 1 0 -2.196965 8.913802 4.110612 36 1 0 -2.752084 7.042131 8.928935 37 1 0 -1.053365 6.815308 10.477748 38 1 0 0.587752 5.792821 12.009294 39 1 0 3.170489 4.941018 8.680802 40 1 0 1.505583 5.945971 7.138817 41 1 0 1.961108 8.762114 2.357488 42 1 0 0.371490 11.034062 -0.911216 43 1 0 -1.661413 11.585853 0.492820 44 1 0 -0.929928 11.037473 4.890367 45 1 0 -0.180566 10.044678 6.162647 46 1 0 -0.400344 6.477146 3.649389 47 1 0 -2.176657 6.447438 3.604256 48 1 0 -1.273969 7.375080 2.391698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812478 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668723 4.225583 4.795386 0.000000 5 N 5.451244 3.862157 5.505895 2.817572 0.000000 6 N 5.964304 5.162256 6.106677 3.061935 1.347864 7 N 7.638901 5.300540 5.396076 4.410401 2.188717 8 N 2.556078 5.210594 7.473496 2.814933 4.366254 9 N 9.345680 12.642531 13.320334 9.083930 10.160899 10 C 7.241076 5.820618 5.998621 4.000386 2.080186 11 C 6.592603 3.995543 5.046122 3.737469 1.346784 12 C 4.075163 2.993285 5.795369 2.416991 1.447469 13 C 4.023014 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885197 2.438607 3.838770 15 C 3.721657 3.835012 5.633534 2.918725 5.023696 16 C 1.736111 4.167576 7.189663 2.963585 4.262290 17 C 1.717803 6.239774 9.565120 5.029754 5.927372 18 C 2.540270 6.274442 8.847240 4.135901 5.337402 19 C 8.191179 11.527695 12.412879 8.053950 9.164567 20 C 3.985440 7.569799 9.577514 4.821896 6.046023 21 C 4.698979 8.635147 10.919511 6.138328 7.032199 22 C 6.073635 9.869583 11.738879 7.028571 7.942679 23 C 6.757474 10.156304 11.350371 6.832462 7.988749 24 C 6.293040 9.274054 10.067090 5.681491 7.135756 25 C 4.977014 7.951054 9.107986 4.543383 6.112750 26 C 5.237057 2.371049 3.619214 2.352039 2.970232 27 C 6.417504 3.622820 2.345904 2.645219 3.585947 28 C 7.574555 4.074608 1.341414 4.031147 4.587911 29 C 7.795013 3.615845 2.347386 4.941262 5.063946 30 C 6.858602 2.344686 3.605920 4.790697 4.646138 31 C 5.538883 1.354749 4.061480 3.675624 3.636233 32 H 8.038699 6.894540 6.636447 4.725454 3.121263 33 H 6.754517 3.384356 4.815606 4.217471 2.135532 34 H 4.199112 4.773209 5.746701 0.972994 3.152401 35 H 2.829162 2.244249 6.199513 3.356499 4.130041 36 H 2.454820 7.142154 10.642652 6.093891 6.854129 37 H 4.420247 8.619934 11.417836 6.630119 7.275136 38 H 6.774908 10.722388 12.778834 8.048626 8.790009 39 H 7.120349 9.737220 9.938537 5.872211 7.468977 40 H 4.915378 7.350879 8.113822 3.694192 5.616606 41 H 6.586024 4.512588 2.588241 2.256096 3.703534 42 H 8.827697 4.507116 2.584710 5.983616 6.025985 43 H 7.277502 2.555261 4.507296 5.756749 5.379099 44 H 4.107102 2.295195 6.117087 3.357882 2.080396 45 H 3.526730 3.831800 6.739165 2.716425 2.043910 46 H 4.207727 4.675076 5.557536 2.569202 5.122012 47 H 3.480715 4.404619 6.602550 3.911530 5.938933 48 H 4.616659 3.535905 4.887651 3.292830 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445106 6.412504 0.000000 9 N 9.187317 11.286108 7.630624 0.000000 10 C 1.319266 1.359559 5.729223 9.974812 0.000000 11 C 2.202693 1.318435 5.644425 11.343508 2.086656 12 C 2.429665 3.600910 3.344638 10.006667 3.469312 13 C 3.282592 4.356157 2.974262 10.028020 4.252069 14 C 4.606272 5.853761 2.479594 10.053841 5.702870 15 C 5.699468 6.843737 3.168282 10.355961 6.710111 16 C 4.722610 6.413067 1.300666 8.886851 5.981874 17 C 6.062961 8.056211 2.307917 7.753812 7.380564 18 C 5.262724 7.371938 1.381134 6.861521 6.567217 19 C 8.257933 10.411296 6.490062 1.157518 9.128561 20 C 5.646141 7.875321 2.466388 5.387253 6.872053 21 C 6.556755 8.807323 3.730867 4.830889 7.746911 22 C 7.279029 9.533146 4.876363 3.507831 8.363881 23 C 7.197608 9.411581 5.083731 2.596176 8.185875 24 C 6.375816 8.542306 4.250995 3.510536 7.358308 25 C 5.544822 7.731816 2.869671 4.834194 6.657077 26 C 3.988899 4.265094 4.440783 11.390522 4.584011 27 C 4.333696 4.299249 5.228583 11.614021 4.653610 28 C 5.404185 4.840022 6.577389 12.945495 5.479059 29 C 6.098807 5.321209 7.231383 14.002407 6.168828 30 C 5.859213 5.289540 6.687667 13.825576 6.115629 31 C 4.871777 4.781386 5.350091 12.581150 5.372566 32 H 2.098721 2.151035 6.354854 9.693612 1.080432 33 H 3.230820 2.148826 6.125854 12.279296 3.148068 34 H 3.145733 4.894210 2.016430 8.195083 4.254634 35 H 5.106459 6.114423 3.321551 10.946519 6.145307 36 H 6.938793 8.956982 3.349986 7.703600 8.245705 37 H 6.922203 9.127490 4.066649 5.637191 8.139913 38 H 8.110597 10.349052 5.836239 3.483979 9.167634 39 H 6.634353 8.688178 4.894491 3.489082 7.492648 40 H 5.128697 7.204194 2.519697 5.651248 6.210580 41 H 4.121996 4.353682 4.999508 10.842398 4.442595 42 H 7.036569 6.029482 8.306982 15.014312 6.979286 43 H 6.656190 5.978992 7.432213 14.713283 6.893958 44 H 3.259953 3.978603 4.038758 10.910581 4.128325 45 H 2.506881 4.192597 2.724898 9.139381 3.744306 46 H 5.565103 6.844477 2.972844 9.620328 6.558380 47 H 6.612047 7.847643 3.467776 10.532182 7.686545 48 H 6.028859 6.828324 4.173120 11.315514 6.889994 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757848 2.549512 1.560284 0.000000 15 C 5.823323 3.914570 2.549920 1.534528 0.000000 16 C 5.431431 2.956388 2.519683 1.506435 2.483362 17 C 7.213061 4.762405 4.813714 3.913962 4.678818 18 C 6.666180 4.352932 4.273117 3.670948 4.347260 19 C 10.383273 8.933417 8.947527 8.927207 9.260060 20 C 7.384671 5.330350 5.292966 4.938428 5.479199 21 C 8.370999 6.359993 6.527515 6.144264 6.769309 22 C 9.253993 7.440817 7.598716 7.344158 7.883428 23 C 9.254773 7.635173 7.637342 7.540662 7.923016 24 C 8.372370 6.804373 6.617731 6.603144 6.862490 25 C 7.391605 5.607092 5.360130 5.240017 5.551711 26 C 3.205167 2.505047 1.524031 2.531403 3.009774 27 C 3.568174 3.563119 2.535887 3.625758 3.681614 28 C 4.203043 4.693195 3.806573 4.771997 4.693534 29 C 4.523699 5.048763 4.346820 5.122780 5.147426 30 C 4.237504 4.365210 3.842853 4.415302 4.688998 31 C 3.584156 3.090219 2.554047 3.111838 3.649198 32 H 3.129567 4.454426 5.178357 6.606806 7.553482 33 H 1.081597 2.861585 3.525866 4.817421 5.837191 34 H 4.281831 2.622215 1.931532 2.536920 3.106728 35 H 4.895395 2.768315 2.165950 1.093334 2.160867 36 H 8.138445 5.720348 5.872008 4.950008 5.679405 37 H 8.606611 6.502842 6.806555 6.303111 7.046350 38 H 10.092305 8.299540 8.558218 8.276058 8.865642 39 H 8.626586 7.271511 6.969351 7.084826 7.205644 40 H 6.838676 5.127663 4.648721 4.614746 4.772543 41 H 3.859468 3.810868 2.736482 3.877214 3.825179 42 H 5.346918 6.093337 5.429671 6.175238 6.117889 43 H 4.902189 5.042142 4.687620 5.084948 5.405951 44 H 2.748665 1.091606 2.187454 2.818663 4.240888 45 H 3.314490 1.091668 2.179275 2.761068 4.184077 46 H 5.981084 4.192752 2.765395 2.163005 1.091741 47 H 6.787352 4.713555 3.502545 2.171211 1.092239 48 H 5.787573 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757125 2.486619 3.724069 1.399826 26 C 3.861387 6.237267 5.764050 10.336351 6.786026 27 C 4.890334 7.259063 6.597024 10.623139 7.434019 28 C 6.140719 8.543339 7.946923 11.972653 8.815745 29 C 6.575365 8.973367 8.566075 12.990133 9.583937 30 C 5.852803 8.173540 7.947322 12.764375 9.096517 31 C 4.503732 6.807726 6.584547 11.501018 7.754053 32 H 6.771824 7.995980 7.091429 8.940676 7.186796 33 H 5.693865 7.604673 7.196164 11.288443 8.065644 34 H 2.522475 4.278916 3.262419 7.142192 3.856184 35 H 2.120273 4.255642 4.327230 9.806261 5.702960 36 H 3.489926 1.079692 2.208382 6.599954 2.934400 37 H 4.817356 2.737932 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877934 4.636272 2.673106 3.405342 40 H 3.772836 4.023321 2.683259 4.600322 2.149140 41 H 4.929958 7.191076 6.352622 9.895161 7.004762 42 H 7.641057 10.040346 9.644633 14.016555 10.657954 43 H 6.484416 8.709541 8.627262 13.634109 9.850252 44 H 3.351607 5.078094 4.946092 9.820994 6.065582 45 H 2.564221 3.917446 3.498401 8.054308 4.423337 46 H 2.756047 4.794580 4.179185 8.561096 5.074706 47 H 2.696661 4.495626 4.398063 9.428282 5.583272 48 H 3.437404 5.712070 5.401925 10.235681 6.524947 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043166 9.094186 9.062685 7.972182 6.755462 27 C 8.751705 9.673147 9.446132 8.242711 7.147611 28 C 10.133502 11.059486 10.815945 9.594849 8.519480 29 C 10.860038 11.885013 11.770826 10.608554 9.453293 30 C 10.304274 11.426031 11.472668 10.406423 9.166400 31 C 8.939915 10.082323 10.183431 9.165271 7.896525 32 H 7.977245 8.427336 8.140711 7.360340 6.849371 33 H 9.076994 10.046669 10.108100 9.211310 8.148997 34 H 5.175500 6.058438 5.889982 4.774805 3.598507 35 H 6.796188 8.068382 8.396182 7.547221 6.170879 36 H 2.926054 4.245386 5.259626 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344025 9.150905 8.790038 7.531580 6.537536 42 H 11.939718 12.955287 12.815459 11.634111 10.498754 43 H 11.007176 12.180937 12.313814 11.297216 10.025325 44 H 7.008918 8.169838 8.492954 7.737003 6.502726 45 H 5.355590 6.449349 6.740534 6.029443 4.845747 46 H 6.432127 7.417494 7.287105 6.130089 4.898550 47 H 6.784370 7.936840 8.077410 7.109325 5.797386 48 H 7.829514 8.930533 8.921476 7.809955 6.527718 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555779 5.486443 6.282400 7.062437 7.116615 33 H 3.026009 3.484108 3.852049 3.854828 3.435919 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288105 8.332773 9.610356 10.006590 9.160144 37 H 8.325702 9.172535 10.535566 11.145381 10.466057 38 H 10.066713 10.690404 12.076601 12.870375 12.364810 39 H 8.213283 8.302462 9.607622 10.716238 10.653848 40 H 5.948221 6.225154 7.577980 8.564197 8.370343 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973917 4.898678 4.949038 4.018684 45 H 3.456499 4.470859 5.686999 6.109058 5.412055 46 H 3.350398 3.701924 4.812326 5.528514 5.299705 47 H 4.010669 4.736858 5.666154 6.000054 5.444448 48 H 2.669737 3.181402 3.947202 4.292496 3.923320 31 32 33 34 35 31 C 0.000000 32 H 6.411552 0.000000 33 H 2.987875 4.162497 0.000000 34 H 4.436404 4.881003 4.865390 0.000000 35 H 2.792149 7.124610 4.746491 3.537607 0.000000 36 H 7.798882 8.815329 8.533828 5.318127 5.198803 37 H 9.084049 8.440382 9.244477 5.702675 6.800877 38 H 11.008032 9.191782 10.887733 7.081059 8.937805 39 H 9.484284 7.399881 9.493959 5.053162 8.091923 40 H 7.156016 6.464199 7.559704 2.810597 5.629113 41 H 3.371464 5.128766 4.055756 3.180203 4.515089 42 H 3.388367 7.825382 4.616160 6.935453 6.025880 43 H 2.133801 7.914566 3.969333 6.558044 4.529359 44 H 2.787700 5.163009 2.714198 3.617902 2.592948 45 H 4.094692 4.590168 3.807013 2.510081 3.091213 46 H 4.293683 7.291114 6.156100 2.657901 3.062331 47 H 4.447392 8.528195 6.766039 3.933988 2.517888 48 H 3.119818 7.773034 5.643911 3.751422 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712101 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267795 8.877822 10.191181 7.486500 5.567698 42 H 11.068912 12.228517 13.944783 11.703264 9.590509 43 H 9.643807 11.082717 13.086143 11.599317 9.274017 44 H 5.965990 7.004338 8.971558 8.267259 6.075412 45 H 4.824971 5.459919 7.269930 6.604394 4.538216 46 H 5.807194 6.867844 8.445866 6.358117 4.011335 47 H 5.388597 6.974382 8.872155 7.525462 5.128691 48 H 6.710525 8.108404 9.923090 8.076552 5.683608 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945761 4.491571 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530799 6.493099 6.136213 4.755740 4.369446 47 H 4.902372 6.922403 6.029082 4.927153 4.844572 48 H 3.520051 5.196627 4.635349 4.446890 4.747877 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722977 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216931872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000013 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3446. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2244 196. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3446. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3227 384. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000020 -0.000004126 -0.000002070 2 9 -0.000001180 -0.000001877 -0.000000557 3 9 0.000001985 0.000004350 0.000001521 4 8 0.000000763 0.000001321 0.000000311 5 7 -0.000002821 0.000001230 0.000001569 6 7 -0.000003048 0.000001913 0.000001782 7 7 -0.000004156 0.000003398 0.000002967 8 7 0.000000714 -0.000001281 -0.000000795 9 7 0.000001211 0.000001569 0.000000392 10 6 -0.000003781 0.000003132 0.000002761 11 6 -0.000003509 0.000001540 0.000001768 12 6 -0.000001971 -0.000000259 0.000000525 13 6 0.000000043 0.000000014 -0.000000018 14 6 0.000000892 -0.000001525 -0.000001062 15 6 0.000002864 -0.000001166 -0.000001476 16 6 0.000000547 -0.000002474 -0.000001287 17 6 -0.000000014 -0.000004133 -0.000001997 18 6 0.000000491 -0.000002107 -0.000001247 19 6 0.000001051 0.000000929 0.000000085 20 6 0.000000579 -0.000001426 -0.000000877 21 6 -0.000000162 -0.000002250 -0.000001018 22 6 0.000000022 -0.000001493 -0.000000743 23 6 0.000000922 0.000000114 -0.000000221 24 6 0.000001642 0.000000931 -0.000000016 25 6 0.000001490 0.000000135 -0.000000404 26 6 0.000000262 0.000000690 0.000000294 27 6 0.000001037 0.000002231 0.000000803 28 6 0.000001205 0.000002808 0.000001019 29 6 0.000000585 0.000001868 0.000000714 30 6 -0.000000239 0.000000276 0.000000232 31 6 -0.000000365 -0.000000247 -0.000000025 32 1 -0.000004047 0.000004220 0.000003351 33 1 -0.000003510 0.000001321 0.000001724 34 1 0.000000727 0.000000829 0.000000225 35 1 0.000000316 -0.000002479 -0.000001325 36 1 -0.000000273 -0.000004913 -0.000002317 37 1 -0.000000903 -0.000003458 -0.000001431 38 1 -0.000000587 -0.000002089 -0.000000854 39 1 0.000002337 0.000002176 0.000000334 40 1 0.000002059 0.000000779 -0.000000258 41 1 0.000001509 0.000003031 0.000001027 42 1 0.000000736 0.000002362 0.000000928 43 1 -0.000000719 -0.000000535 -0.000000037 44 1 -0.000002618 -0.000001281 0.000000187 45 1 -0.000002186 -0.000000816 0.000000243 46 1 0.000003449 -0.000000194 -0.000001165 47 1 0.000003509 -0.000002270 -0.000002208 48 1 0.000003122 -0.000000769 -0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004913 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000047 Search for a local minimum. Step number 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 19 34 DE= 4.55D-12 DEPred=-3.43D-11 R=-1.32D-01 Trust test=-1.32D-01 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00169 0.00270 0.00336 0.00381 0.00701 Eigenvalues --- 0.00977 0.01049 0.01182 0.01318 0.01619 Eigenvalues --- 0.01670 0.01801 0.01897 0.02093 0.02101 Eigenvalues --- 0.02151 0.02161 0.02187 0.02192 0.02197 Eigenvalues --- 0.02210 0.02216 0.02222 0.02234 0.02237 Eigenvalues --- 0.02247 0.02264 0.02270 0.02297 0.02389 Eigenvalues --- 0.02484 0.02519 0.03063 0.03625 0.04532 Eigenvalues --- 0.04826 0.05006 0.05387 0.05552 0.05604 Eigenvalues --- 0.05668 0.05917 0.06527 0.06806 0.07363 Eigenvalues --- 0.07578 0.08256 0.08526 0.09405 0.12690 Eigenvalues --- 0.15320 0.15423 0.15884 0.15930 0.15981 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16016 0.16027 0.16155 0.16719 0.17240 Eigenvalues --- 0.18911 0.19565 0.20921 0.22015 0.22054 Eigenvalues --- 0.22820 0.22916 0.23180 0.23639 0.24091 Eigenvalues --- 0.24558 0.24624 0.24762 0.24962 0.24997 Eigenvalues --- 0.25128 0.25264 0.25938 0.26195 0.26953 Eigenvalues --- 0.28507 0.29098 0.29563 0.30616 0.31761 Eigenvalues --- 0.33243 0.33384 0.34405 0.34571 0.34639 Eigenvalues --- 0.34678 0.34728 0.34989 0.35389 0.35481 Eigenvalues --- 0.35504 0.35517 0.35544 0.35589 0.35641 Eigenvalues --- 0.35738 0.35863 0.36175 0.36357 0.36954 Eigenvalues --- 0.38423 0.39136 0.40029 0.42243 0.42524 Eigenvalues --- 0.42998 0.43608 0.45805 0.46176 0.46555 Eigenvalues --- 0.46912 0.46998 0.47231 0.47439 0.47717 Eigenvalues --- 0.48092 0.49127 0.49834 0.50669 0.52546 Eigenvalues --- 0.52959 0.53769 0.54090 0.56110 0.60111 Eigenvalues --- 0.64974 0.68363 1.29855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.36526276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79327 0.20673 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 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 -0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 -0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 -0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -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 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.145741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963343 7.934007 6.651642 2 9 0 -2.033484 10.791885 2.892937 3 9 0 2.330441 9.570822 -0.073269 4 8 0 1.107544 8.410837 4.416127 5 7 0 1.139982 11.152633 5.064384 6 7 0 2.168746 10.875930 5.890105 7 7 0 2.738510 12.508560 4.434583 8 7 0 -0.478880 7.355810 6.488332 9 7 0 3.707001 4.241659 12.056716 10 6 0 3.100277 11.713544 5.476445 11 6 0 1.500058 12.121408 4.200875 12 6 0 -0.086700 10.387082 5.130330 13 6 0 -0.047046 9.169788 4.171172 14 6 0 -1.327767 8.298333 4.357738 15 6 0 -1.293600 7.068913 3.440059 16 6 0 -1.457883 7.852545 5.790808 17 6 0 -2.195270 7.250141 8.027592 18 6 0 -0.874474 7.014120 7.766724 19 6 0 2.936073 4.713979 11.333920 20 6 0 0.108861 6.431822 8.698282 21 6 0 -0.140707 6.388296 10.075661 22 6 0 0.780885 5.823544 10.943000 23 6 0 1.975854 5.299543 10.436796 24 6 0 2.241274 5.346960 9.064423 25 6 0 1.310558 5.910773 8.204372 26 6 0 0.048639 9.668731 2.734310 27 6 0 1.163742 9.371497 1.952156 28 6 0 1.248242 9.869675 0.660846 29 6 0 0.260979 10.664944 0.101224 30 6 0 -0.856143 10.968314 0.872963 31 6 0 -0.940069 10.468421 2.161391 32 1 0 4.072578 11.757396 5.945533 33 1 0 0.833740 12.504645 3.439953 34 1 0 1.010902 8.011558 5.298143 35 1 0 -2.196964 8.913807 4.110617 36 1 0 -2.752092 7.042106 8.928927 37 1 0 -1.053374 6.815298 10.477748 38 1 0 0.587743 5.792817 12.009297 39 1 0 3.170493 4.941029 8.680810 40 1 0 1.505587 5.945976 7.138822 41 1 0 1.961107 8.762110 2.357487 42 1 0 0.371490 11.034069 -0.911211 43 1 0 -1.661409 11.585862 0.492829 44 1 0 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6.239777 9.565123 5.029759 5.927390 18 C 2.540270 6.274442 8.847242 4.135906 5.337412 19 C 8.191179 11.527690 12.412883 8.053952 9.164567 20 C 3.985440 7.569797 9.577517 4.821900 6.046030 21 C 4.698978 8.635145 10.919515 6.138332 7.032209 22 C 6.073635 9.869579 11.738884 7.028575 7.942686 23 C 6.757474 10.156299 11.350375 6.832464 7.988752 24 C 6.293040 9.274050 10.067093 5.681491 7.135754 25 C 4.977014 7.951051 9.107989 4.543384 6.112750 26 C 5.237059 2.371049 3.619214 2.352038 2.970226 27 C 6.417506 3.622820 2.345904 2.645218 3.585941 28 C 7.574556 4.074608 1.341414 4.031146 4.587903 29 C 7.795014 3.615845 2.347386 4.941260 5.063936 30 C 6.858604 2.344686 3.605920 4.790696 4.646128 31 C 5.538885 1.354749 4.061480 3.675623 3.636224 32 H 8.038723 6.894529 6.636423 4.725459 3.121263 33 H 6.754519 3.384338 4.815616 4.217481 2.135532 34 H 4.199119 4.773209 5.746700 0.972994 3.152405 35 H 2.829162 2.244248 6.199513 3.356499 4.130039 36 H 2.454820 7.142158 10.642654 6.093897 6.854149 37 H 4.420246 8.619931 11.417840 6.630125 7.275149 38 H 6.774907 10.722385 12.778838 8.048630 8.790017 39 H 7.120350 9.737216 9.938540 5.872210 7.468971 40 H 4.915378 7.350877 8.113824 3.694190 5.616603 41 H 6.586026 4.512588 2.588241 2.256095 3.703531 42 H 8.827698 4.507116 2.584710 5.983615 6.025975 43 H 7.277504 2.555261 4.507296 5.756748 5.379088 44 H 4.107106 2.295197 6.117092 3.357882 2.080395 45 H 3.526750 3.831805 6.739163 2.716423 2.043910 46 H 4.207723 4.675073 5.557535 2.569203 5.122014 47 H 3.480706 4.404617 6.602550 3.911531 5.938933 48 H 4.616653 3.535902 4.887651 3.292831 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445115 6.412513 0.000000 9 N 9.187321 11.286121 7.630624 0.000000 10 C 1.319266 1.359560 5.729235 9.974825 0.000000 11 C 2.202693 1.318435 5.644429 11.343512 2.086656 12 C 2.429664 3.600909 3.344635 10.006658 3.469312 13 C 3.282589 4.356158 2.974261 10.028017 4.252068 14 C 4.606274 5.853762 2.479595 10.053842 5.702872 15 C 5.699469 6.843738 3.168287 10.355971 6.710113 16 C 4.722622 6.413076 1.300666 8.886851 5.981886 17 C 6.062989 8.056232 2.307917 7.753812 7.380592 18 C 5.262744 7.371953 1.381134 6.861521 6.567238 19 C 8.257939 10.411310 6.490062 1.157518 9.128575 20 C 5.646157 7.875337 2.466388 5.387253 6.872073 21 C 6.556776 8.807342 3.730867 4.830888 7.746937 22 C 7.279046 9.533165 4.876362 3.507831 8.363905 23 C 7.197618 9.411595 5.083731 2.596176 8.185891 24 C 6.375819 8.542317 4.250995 3.510536 7.358319 25 C 5.544827 7.731827 2.869671 4.834194 6.657089 26 C 3.988888 4.265087 4.440784 11.390521 4.584001 27 C 4.333681 4.299245 5.228584 11.614023 4.653597 28 C 5.404168 4.840011 6.577390 12.945497 5.479040 29 C 6.098789 5.321192 7.231384 14.002408 6.168807 30 C 5.859199 5.289521 6.687667 13.825574 6.115610 31 C 4.871766 4.781372 5.350090 12.581147 5.372552 32 H 2.098721 2.151035 6.354869 9.693632 1.080432 33 H 3.230820 2.148826 6.125854 12.279298 3.148068 34 H 3.145735 4.894221 2.016434 8.195083 4.254642 35 H 5.106460 6.114418 3.321550 10.946518 6.145305 36 H 6.938825 8.957006 3.349986 7.703599 8.245738 37 H 6.922230 9.127511 4.066649 5.637191 8.139943 38 H 8.110618 10.349072 5.836239 3.483979 9.167660 39 H 6.634349 8.688186 4.894492 3.489082 7.492653 40 H 5.128696 7.204201 2.519698 5.651248 6.210585 41 H 4.121983 4.353685 4.999510 10.842401 4.442586 42 H 7.036550 6.029463 8.306983 15.014313 6.979263 43 H 6.656176 5.978970 7.432212 14.713280 6.893938 44 H 3.259953 3.978600 4.038749 10.910567 4.128325 45 H 2.506883 4.192597 2.724895 9.139366 3.744307 46 H 5.565105 6.844483 2.972852 9.620342 6.558385 47 H 6.612050 7.847644 3.467782 10.532194 7.686548 48 H 6.028856 6.828322 4.173125 11.315525 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823321 3.914571 2.549920 1.534528 0.000000 16 C 5.431436 2.956391 2.519685 1.506435 2.483362 17 C 7.213075 4.762414 4.813719 3.913962 4.678815 18 C 6.666189 4.352934 4.273118 3.670948 4.347263 19 C 10.383279 8.933408 8.947525 8.927208 9.260069 20 C 7.384679 5.330347 5.292966 4.938429 5.479205 21 C 8.371009 6.359992 6.527516 6.144265 6.769313 22 C 9.254002 7.440814 7.598715 7.344158 7.883435 23 C 9.254779 7.635166 7.637340 7.540663 7.923025 24 C 8.372374 6.804364 6.617728 6.603146 6.862501 25 C 7.391609 5.607085 5.360128 5.240018 5.551720 26 C 3.205161 2.505046 1.524031 2.531403 3.009774 27 C 3.568173 3.563118 2.535887 3.625759 3.681614 28 C 4.203037 4.693194 3.806573 4.771997 4.693533 29 C 4.523687 5.048762 4.346820 5.122780 5.147424 30 C 4.237489 4.365209 3.842853 4.415302 4.688996 31 C 3.584143 3.090219 2.554047 3.111838 3.649196 32 H 3.129567 4.454426 5.178356 6.606810 7.553484 33 H 1.081597 2.861584 3.525867 4.817417 5.837188 34 H 4.281838 2.622214 1.931532 2.536923 3.106732 35 H 4.895388 2.768315 2.165949 1.093334 2.160867 36 H 8.138462 5.720360 5.872013 4.950008 5.679400 37 H 8.606623 6.502843 6.806557 6.303110 7.046352 38 H 10.092315 8.299537 8.558218 8.276058 8.865647 39 H 8.626587 7.271499 6.969347 7.084828 7.205656 40 H 6.838678 5.127654 4.648718 4.614748 4.772554 41 H 3.859473 3.810867 2.736482 3.877214 3.825180 42 H 5.346905 6.093337 5.429671 6.175237 6.117887 43 H 4.902172 5.042142 4.687620 5.084947 5.405948 44 H 2.748663 1.091606 2.187454 2.818660 4.240886 45 H 3.314489 1.091668 2.179275 2.761073 4.184081 46 H 5.981086 4.192753 2.765394 2.163005 1.091741 47 H 6.787350 4.713556 3.502545 2.171211 1.092239 48 H 5.787569 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237270 5.764051 10.336350 6.786027 27 C 4.890335 7.259066 6.597026 10.623141 7.434021 28 C 6.140720 8.543342 7.946925 11.972656 8.815747 29 C 6.575366 8.973369 8.566076 12.990133 9.583938 30 C 5.852803 8.173542 7.947322 12.764374 9.096517 31 C 4.503733 6.807729 6.584547 11.501016 7.754053 32 H 6.771838 7.996014 7.091455 8.940698 7.186822 33 H 5.693864 7.604680 7.196167 11.288446 8.065647 34 H 2.522480 4.278924 3.262425 7.142192 3.856188 35 H 2.120273 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737933 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877934 4.636271 2.673106 3.405342 40 H 3.772837 4.023320 2.683259 4.600322 2.149140 41 H 4.929959 7.191079 6.352625 9.895165 7.004766 42 H 7.641058 10.040348 9.644635 14.016557 10.657955 43 H 6.484417 8.709543 8.627262 13.634107 9.850251 44 H 3.351604 5.078096 4.946086 9.820981 6.065573 45 H 2.564229 3.917462 3.498404 8.054294 4.423333 46 H 2.756048 4.794578 4.179190 8.561109 5.074715 47 H 2.696661 4.495620 4.398066 9.428294 5.583278 48 H 3.437404 5.712068 5.401927 10.235691 6.524953 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043167 9.094187 9.062684 7.972181 6.755461 27 C 8.751708 9.673149 9.446134 8.242712 7.147613 28 C 10.133505 11.059489 10.815947 9.594851 8.519482 29 C 10.860039 11.885014 11.770827 10.608555 9.453294 30 C 10.304274 11.426030 11.472667 10.406423 9.166399 31 C 8.939914 10.082322 10.183429 9.165269 7.896524 32 H 7.977278 8.427367 8.140735 7.360356 6.849387 33 H 9.076998 10.046672 10.108102 9.211312 8.149000 34 H 5.175505 6.058442 5.889984 4.774804 3.598507 35 H 6.796186 8.068380 8.396181 7.547221 6.170879 36 H 2.926055 4.245386 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344029 9.150909 8.790041 7.531583 6.537538 42 H 11.939720 12.955288 12.815461 11.634112 10.498755 43 H 11.007174 12.180935 12.313812 11.297214 10.025324 44 H 7.008910 8.169828 8.492942 7.736990 6.502715 45 H 5.355588 6.449342 6.740522 6.029429 4.845735 46 H 6.432134 7.417504 7.287117 6.130103 4.898562 47 H 6.784374 7.936847 8.077420 7.109338 5.797398 48 H 7.829518 8.930539 8.921486 7.809965 6.527728 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555768 5.486428 6.282378 7.062413 7.116594 33 H 3.026009 3.484115 3.852053 3.854824 3.435907 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062167 36 H 7.288109 8.332776 9.610359 10.006593 9.160147 37 H 8.325703 9.172539 10.535569 11.145382 10.466056 38 H 10.066713 10.690407 12.076604 12.870376 12.364810 39 H 8.213282 8.302462 9.607623 10.716238 10.653846 40 H 5.948220 6.225154 7.577982 8.564198 8.370342 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734895 3.973920 4.898682 4.949042 4.018688 45 H 3.456499 4.470856 5.686997 6.109058 5.412056 46 H 3.350397 3.701923 4.812324 5.528511 5.299702 47 H 4.010669 4.736858 5.666154 6.000052 5.444446 48 H 2.669736 3.181402 3.947201 4.292494 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411537 0.000000 33 H 2.987863 4.162497 0.000000 34 H 4.436404 4.881011 4.865397 0.000000 35 H 2.792148 7.124610 4.746481 3.537609 0.000000 36 H 7.798885 8.815368 8.533837 5.318135 5.198803 37 H 9.084048 8.440420 9.244481 5.702681 6.800875 38 H 11.008030 9.191817 10.887737 7.081063 8.937803 39 H 9.484282 7.399889 9.493960 5.053159 8.091923 40 H 7.156015 6.464207 7.559705 2.810594 5.629114 41 H 3.371464 5.128754 4.055768 3.180201 4.515089 42 H 3.388367 7.825355 4.616156 6.935453 6.025879 43 H 2.133801 7.914544 3.969316 6.558044 4.529358 44 H 2.787703 5.163008 2.714194 3.617900 2.592944 45 H 4.094694 4.590169 3.807012 2.510077 3.091219 46 H 4.293681 7.291120 6.156102 2.657906 3.062330 47 H 4.447390 8.528200 6.766034 3.933992 2.517888 48 H 3.119815 7.773031 5.643906 3.751426 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309963 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289125 4.958116 4.298251 0.000000 40 H 4.746979 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877827 10.191186 7.486501 5.567699 42 H 11.068914 12.228518 13.944784 11.703266 9.590510 43 H 9.643810 11.082716 13.086141 11.599315 9.274017 44 H 5.965995 7.004331 8.971548 8.267245 6.075400 45 H 4.824989 5.459921 7.269925 6.604376 4.538202 46 H 5.807190 6.867849 8.445875 6.358132 4.011349 47 H 5.388589 6.974383 8.872161 7.525477 5.128705 48 H 6.710521 8.108406 9.923095 8.076565 5.683619 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945765 4.491575 0.000000 45 H 4.550928 7.164020 6.059298 1.779292 0.000000 46 H 3.530799 6.493097 6.136210 4.755738 4.369449 47 H 4.902373 6.922401 6.029079 4.927150 4.844578 48 H 3.520052 5.196624 4.635345 4.446888 4.747881 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215155736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000008 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3276 3010. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000015 -0.000004505 -0.000002221 2 9 -0.000001176 -0.000001805 -0.000000529 3 9 0.000001956 0.000004364 0.000001546 4 8 0.000000684 0.000001231 0.000000573 5 7 -0.000002848 0.000000982 0.000001281 6 7 -0.000003007 0.000002147 0.000002128 7 7 -0.000004038 0.000002969 0.000002629 8 7 0.000000764 -0.000001366 -0.000001058 9 7 0.000001215 0.000001545 0.000000380 10 6 -0.000003738 0.000003311 0.000002819 11 6 -0.000003527 0.000002088 0.000002151 12 6 -0.000001993 -0.000000500 0.000000350 13 6 -0.000000117 0.000000014 0.000000018 14 6 0.000000921 -0.000001532 -0.000000980 15 6 0.000002883 -0.000001186 -0.000001465 16 6 0.000000706 -0.000001980 -0.000001231 17 6 0.000000051 -0.000003663 -0.000001828 18 6 0.000000430 -0.000002417 -0.000001256 19 6 0.000001162 0.000000869 0.000000213 20 6 0.000000590 -0.000001465 -0.000000920 21 6 -0.000000166 -0.000002215 -0.000001083 22 6 -0.000000075 -0.000001437 -0.000000700 23 6 0.000000888 0.000000126 -0.000000246 24 6 0.000001638 0.000000946 -0.000000155 25 6 0.000001464 0.000000150 -0.000000379 26 6 0.000000224 0.000000613 0.000000175 27 6 0.000001006 0.000002271 0.000000805 28 6 0.000001204 0.000002818 0.000001022 29 6 0.000000608 0.000001867 0.000000722 30 6 -0.000000240 0.000000279 0.000000193 31 6 -0.000000375 -0.000000378 -0.000000021 32 1 -0.000004085 0.000004211 0.000003344 33 1 -0.000003460 0.000001314 0.000001761 34 1 0.000000685 0.000000881 0.000000155 35 1 0.000000343 -0.000002501 -0.000001317 36 1 -0.000000267 -0.000004861 -0.000002295 37 1 -0.000000897 -0.000003447 -0.000001422 38 1 -0.000000575 -0.000002089 -0.000000828 39 1 0.000002361 0.000002136 0.000000338 40 1 0.000002053 0.000000756 -0.000000256 41 1 0.000001507 0.000003062 0.000001015 42 1 0.000000734 0.000002363 0.000000933 43 1 -0.000000734 -0.000000536 -0.000000045 44 1 -0.000002628 -0.000001273 0.000000167 45 1 -0.000002205 -0.000000889 0.000000244 46 1 0.000003446 -0.000000209 -0.000001177 47 1 0.000003518 -0.000002275 -0.000002210 48 1 0.000003127 -0.000000784 -0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004861 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000061 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 19 35 DE= 4.55D-12 DEPred=-6.15D-12 R=-7.40D-01 Trust test=-7.40D-01 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00256 0.00360 0.00393 0.00688 Eigenvalues --- 0.00928 0.01002 0.01163 0.01314 0.01618 Eigenvalues --- 0.01688 0.01804 0.01906 0.02097 0.02101 Eigenvalues --- 0.02151 0.02160 0.02188 0.02192 0.02199 Eigenvalues --- 0.02209 0.02216 0.02220 0.02234 0.02242 Eigenvalues --- 0.02248 0.02264 0.02271 0.02297 0.02409 Eigenvalues --- 0.02485 0.02580 0.02992 0.03569 0.04549 Eigenvalues --- 0.04813 0.05051 0.05407 0.05559 0.05590 Eigenvalues --- 0.05667 0.05899 0.06538 0.06888 0.07302 Eigenvalues --- 0.07624 0.08258 0.08522 0.09451 0.12704 Eigenvalues --- 0.15178 0.15425 0.15896 0.15933 0.15983 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16018 0.16027 0.16160 0.16772 0.17211 Eigenvalues --- 0.18914 0.19618 0.20894 0.22015 0.22034 Eigenvalues --- 0.22803 0.22928 0.23243 0.23635 0.24095 Eigenvalues --- 0.24589 0.24740 0.24756 0.24964 0.25000 Eigenvalues --- 0.25126 0.25301 0.25947 0.26230 0.26914 Eigenvalues --- 0.28655 0.29101 0.29545 0.30598 0.31746 Eigenvalues --- 0.33240 0.33499 0.34363 0.34567 0.34614 Eigenvalues --- 0.34670 0.34725 0.34993 0.35390 0.35483 Eigenvalues --- 0.35507 0.35524 0.35544 0.35587 0.35638 Eigenvalues --- 0.35741 0.35864 0.36148 0.36365 0.37096 Eigenvalues --- 0.38784 0.39204 0.40066 0.42271 0.42530 Eigenvalues --- 0.42989 0.43564 0.45805 0.46051 0.46550 Eigenvalues --- 0.46913 0.47029 0.47217 0.47542 0.47721 Eigenvalues --- 0.48082 0.49304 0.49797 0.50748 0.52467 Eigenvalues --- 0.53015 0.53753 0.54131 0.56108 0.60095 Eigenvalues --- 0.64987 0.68228 1.29903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-7.55057028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51840447D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 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0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 -0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 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0.00000 0.00000 2.09327 A59 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 -0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 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0.00000 0.00927 D84 -3.13925 -0.00000 0.00000 -0.00000 -0.00000 -3.13925 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D86 3.13873 0.00000 0.00000 -0.00000 -0.00000 3.13873 D87 -3.11452 -0.00000 0.00000 -0.00000 -0.00000 -3.11452 D88 0.01723 -0.00000 0.00000 -0.00000 -0.00000 0.01723 D89 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D90 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D91 0.00833 0.00000 0.00000 0.00000 0.00000 0.00833 D92 -3.12969 -0.00000 0.00000 -0.00000 -0.00000 -3.12969 D93 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D94 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D95 -0.00546 -0.00000 0.00000 0.00000 0.00000 -0.00546 D96 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D98 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13493 D99 3.13849 -0.00000 0.00000 -0.00000 -0.00000 3.13849 D100 0.00387 0.00000 0.00000 0.00000 0.00000 0.00387 D101 -3.10764 0.00000 0.00000 0.00000 0.00000 -3.10763 D102 0.02451 0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D116 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000037 0.000004 NO Predicted change in Energy=-2.358093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963322 7.934072 6.651664 2 9 0 -2.033499 10.791862 2.892911 3 9 0 2.330459 9.570828 -0.073259 4 8 0 1.107547 8.410861 4.416139 5 7 0 1.139957 11.152652 5.064389 6 7 0 2.168700 10.875970 5.890144 7 7 0 2.738499 12.508569 4.434601 8 7 0 -0.478878 7.355803 6.488328 9 7 0 3.706992 4.241589 12.056684 10 6 0 3.100240 11.713577 5.476491 11 6 0 1.500053 12.121412 4.200871 12 6 0 -0.086724 10.387097 5.130319 13 6 0 -0.047050 9.169797 4.171169 14 6 0 -1.327762 8.298328 4.357737 15 6 0 -1.293574 7.068899 3.440072 16 6 0 -1.457877 7.852557 5.790811 17 6 0 -2.195248 7.250210 8.027616 18 6 0 -0.874463 7.014141 7.766730 19 6 0 2.936068 4.713925 11.333895 20 6 0 0.108868 6.431825 8.698280 21 6 0 -0.140683 6.388316 10.075663 22 6 0 0.780904 5.823547 10.942995 23 6 0 1.975853 5.299509 10.436779 24 6 0 2.241256 5.346908 9.064402 25 6 0 1.310544 5.910740 8.204359 26 6 0 0.048637 9.668729 2.734304 27 6 0 1.163749 9.371503 1.952160 28 6 0 1.248252 9.869672 0.660847 29 6 0 0.260983 10.664925 0.101213 30 6 0 -0.856148 10.968288 0.872942 31 6 0 -0.940076 10.468404 2.161374 32 1 0 4.072528 11.757441 5.945602 33 1 0 0.833755 12.504631 3.439923 34 1 0 1.010898 8.011575 5.298151 35 1 0 -2.196964 8.913789 4.110604 36 1 0 -2.752063 7.042206 8.928962 37 1 0 -1.053334 6.815345 10.477758 38 1 0 0.587776 5.792833 12.009294 39 1 0 3.170459 4.940949 8.680781 40 1 0 1.505560 5.945929 7.138806 41 1 0 1.961119 8.762129 2.357500 42 1 0 0.371496 11.034045 -0.911224 43 1 0 -1.661418 11.585825 0.492799 44 1 0 -0.929945 11.037478 4.890350 45 1 0 -0.180587 10.044694 6.162641 46 1 0 -0.400319 6.477144 3.649408 47 1 0 -2.176631 6.447420 3.604268 48 1 0 -1.273947 7.375061 2.391706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812460 0.000000 3 F 8.713649 5.416014 0.000000 4 O 4.668713 4.225583 4.795386 0.000000 5 N 5.451202 3.862164 5.505896 2.817569 0.000000 6 N 5.964255 5.162263 6.106696 3.061943 1.347864 7 N 7.638859 5.300552 5.396075 4.410392 2.188717 8 N 2.556078 5.210602 7.473496 2.814935 4.366268 9 N 9.345681 12.642549 13.320328 9.083935 10.160937 10 C 7.241028 5.820629 5.998638 4.000388 2.080186 11 C 6.592566 3.995554 5.046111 3.737457 1.346784 12 C 4.075125 2.993286 5.795368 2.416990 1.447469 13 C 4.022998 2.865487 4.881449 1.403242 2.477608 14 C 2.840747 2.976825 5.885199 2.438607 3.838770 15 C 3.721681 3.835014 5.633539 2.918724 5.023695 16 C 1.736110 4.167575 7.189664 2.963583 4.262283 17 C 1.717803 6.239764 9.565117 5.029745 5.927340 18 C 2.540271 6.274444 8.847237 4.135898 5.337397 19 C 8.191180 11.527711 12.412874 8.053954 9.164602 20 C 3.985440 7.569807 9.577510 4.821896 6.046033 21 C 4.698980 8.635154 10.919502 6.138320 7.032197 22 C 6.073637 9.869593 11.738870 7.028566 7.942687 23 C 6.757475 10.156318 11.350366 6.832465 7.988778 24 C 6.293040 9.274069 10.067090 5.681501 7.135799 25 C 4.977013 7.951066 9.107987 4.543394 6.112786 26 C 5.237045 2.371049 3.619214 2.352039 2.970236 27 C 6.417497 3.622820 2.345904 2.645219 3.585949 28 C 7.574550 4.074608 1.341414 4.031147 4.587914 29 C 7.795006 3.615845 2.347386 4.941261 5.063950 30 C 6.858592 2.344686 3.605920 4.790697 4.646144 31 C 5.538870 1.354749 4.061481 3.675623 3.636238 32 H 8.038649 6.894551 6.636473 4.725460 3.121263 33 H 6.754487 3.384367 4.815576 4.217453 2.135532 34 H 4.199099 4.773209 5.746700 0.972994 3.152406 35 H 2.829159 2.244250 6.199514 3.356498 4.130043 36 H 2.454820 7.142141 10.642647 6.093881 6.854087 37 H 4.420249 8.619938 11.417824 6.630106 7.275117 38 H 6.774909 10.722398 12.778821 8.048617 8.790009 39 H 7.120349 9.737238 9.938541 5.872229 7.469035 40 H 4.915376 7.350893 8.113829 3.694214 5.616656 41 H 6.586019 4.512588 2.588242 2.256096 3.703533 42 H 8.827691 4.507116 2.584710 5.983616 6.025990 43 H 7.277491 2.555261 4.507296 5.756749 5.379106 44 H 4.107065 2.295196 6.117084 3.357881 2.080396 45 H 3.526682 3.831798 6.739166 2.716426 2.043909 46 H 4.207751 4.675078 5.557542 2.569202 5.122011 47 H 3.480753 4.404621 6.602556 3.911529 5.938932 48 H 4.616679 3.535909 4.887657 3.292829 5.219229 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445118 6.412512 0.000000 9 N 9.187359 11.286146 7.630624 0.000000 10 C 1.319265 1.359560 5.729232 9.974853 0.000000 11 C 2.202693 1.318435 5.644436 11.343544 2.086656 12 C 2.429664 3.600910 3.344655 10.006702 3.469312 13 C 3.282598 4.356155 2.974269 10.028031 4.252073 14 C 4.606274 5.853761 2.479592 10.053839 5.702871 15 C 5.699472 6.843735 3.168265 10.355932 6.710115 16 C 4.722601 6.413059 1.300666 8.886851 5.981865 17 C 6.062917 8.056175 2.307917 7.753814 7.380520 18 C 5.262712 7.371927 1.381134 6.861522 6.567203 19 C 8.257971 10.411329 6.490062 1.157518 9.128596 20 C 5.646146 7.875324 2.466388 5.387254 6.872055 21 C 6.556741 8.807313 3.730868 4.830889 7.746894 22 C 7.279029 9.533147 4.876363 3.507831 8.363877 23 C 7.197639 9.411605 5.083731 2.596176 8.185901 24 C 6.375869 8.542347 4.250994 3.510536 7.358358 25 C 5.544866 7.731848 2.869669 4.834194 6.657116 26 C 3.988912 4.265098 4.440787 11.390530 4.584023 27 C 4.333713 4.299249 5.228584 11.614022 4.653624 28 C 5.404203 4.840025 6.577390 12.945495 5.479076 29 C 6.098823 5.321218 7.231385 14.002412 6.168846 30 C 5.859227 5.289553 6.687671 13.825586 6.115646 31 C 4.871789 4.781396 5.350096 12.581162 5.372580 32 H 2.098721 2.151035 6.354862 9.693656 1.080432 33 H 3.230820 2.148826 6.125864 12.279330 3.148068 34 H 3.145746 4.894209 2.016430 8.195089 4.254642 35 H 5.106461 6.114427 3.321553 10.946522 6.145310 36 H 6.938737 8.956935 3.349986 7.703602 8.245649 37 H 6.922166 9.127461 4.066651 5.637191 8.139873 38 H 8.110586 10.349043 5.836240 3.483979 9.167617 39 H 6.634430 8.688240 4.894490 3.489082 7.492723 40 H 5.128763 7.204242 2.519694 5.651248 6.210641 41 H 4.122013 4.353675 4.999508 10.842395 4.442606 42 H 7.036586 6.029492 8.306984 15.014315 6.979306 43 H 6.656202 5.979008 7.432217 14.713296 6.893975 44 H 3.259950 3.978605 4.038778 10.910620 4.128324 45 H 2.506875 4.192596 2.724920 9.139422 3.744302 46 H 5.565108 6.844472 2.972824 9.620292 6.558382 47 H 6.612049 7.847642 3.467755 10.532144 7.686547 48 H 6.028868 6.828327 4.173106 11.315485 6.890002 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332633 1.550278 0.000000 14 C 4.757847 2.549512 1.560284 0.000000 15 C 5.823320 3.914570 2.549921 1.534527 0.000000 16 C 5.431425 2.956383 2.519681 1.506434 2.483362 17 C 7.213032 4.762380 4.813704 3.913962 4.678829 18 C 6.666175 4.352933 4.273116 3.670947 4.347254 19 C 10.383306 8.933449 8.947538 8.927205 9.260033 20 C 7.384679 5.330364 5.292970 4.938427 5.479184 21 C 8.370996 6.359998 6.527514 6.144264 6.769299 22 C 9.253999 7.440831 7.598718 7.344157 7.883413 23 C 9.254798 7.635201 7.637351 7.540660 7.922992 24 C 8.372408 6.804411 6.617745 6.603141 6.862460 25 C 7.391635 5.607125 5.360143 5.240013 5.551684 26 C 3.205164 2.505047 1.524031 2.531404 3.009777 27 C 3.568165 3.563118 2.535887 3.625760 3.681617 28 C 4.203036 4.693194 3.806573 4.771998 4.693539 29 C 4.523698 5.048762 4.346820 5.122782 5.147430 30 C 4.237509 4.365210 3.842852 4.415303 4.689002 31 C 3.584161 3.090220 2.554047 3.111839 3.649201 32 H 3.129567 4.454426 5.178363 6.606808 7.553487 33 H 1.081597 2.861586 3.525856 4.817418 5.837184 34 H 4.281828 2.622221 1.931533 2.536915 3.106716 35 H 4.895399 2.768315 2.165950 1.093334 2.160867 36 H 8.138407 5.720316 5.871995 4.950008 5.679420 37 H 8.606593 6.502834 6.806549 6.303111 7.046349 38 H 10.092305 8.299549 8.558218 8.276057 8.865629 39 H 8.626639 7.271557 6.969370 7.084822 7.205608 40 H 6.838719 5.127705 4.648740 4.614742 4.772509 41 H 3.859454 3.810867 2.736482 3.877215 3.825182 42 H 5.346917 6.093337 5.429671 6.175239 6.117894 43 H 4.902199 5.042143 4.687620 5.084949 5.405955 44 H 2.748669 1.091606 2.187455 2.818666 4.240891 45 H 3.314491 1.091668 2.179275 2.761066 4.184075 46 H 5.981077 4.192752 2.765395 2.163005 1.091741 47 H 6.787350 4.713554 3.502546 2.171211 1.092239 48 H 5.787572 4.240502 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610191 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229741 0.000000 21 C 4.715819 3.026317 2.502251 3.721980 1.400482 22 C 5.972773 4.403667 3.774442 2.455360 2.420822 23 C 6.316136 5.196863 4.265375 1.438659 2.791084 24 C 5.538796 4.937616 3.764482 2.456426 2.420365 25 C 4.154518 3.757126 2.486618 3.724069 1.399826 26 C 3.861386 6.237259 5.764049 10.336358 6.786028 27 C 4.890334 7.259057 6.597021 10.623140 7.434018 28 C 6.140718 8.543334 7.946921 11.972653 8.815743 29 C 6.575365 8.973362 8.566074 12.990137 9.583937 30 C 5.852803 8.173534 7.947322 12.764384 9.096520 31 C 4.503731 6.807718 6.584547 11.501029 7.754057 32 H 6.771814 7.995932 7.091412 8.940714 7.186795 33 H 5.693860 7.604652 7.196162 11.288473 8.065653 34 H 2.522469 4.278905 3.262414 7.142197 3.856183 35 H 2.120274 4.255641 4.327231 9.806264 5.702963 36 H 3.489925 1.079692 2.208382 6.599957 2.934401 37 H 4.817358 2.737932 2.724186 4.589582 2.159709 38 H 6.862703 5.071778 4.650708 2.671082 3.405947 39 H 6.184729 5.877935 4.636271 2.673106 3.405342 40 H 3.772834 4.023321 2.683259 4.600322 2.149140 41 H 4.929958 7.191071 6.352618 9.895158 7.004759 42 H 7.641057 10.040341 9.644632 14.016558 10.657954 43 H 6.484416 8.709535 8.627263 13.634121 9.850256 44 H 3.351607 5.078073 4.946097 9.821031 6.065600 45 H 2.564214 3.917414 3.498402 8.054347 4.423356 46 H 2.756047 4.794591 4.179177 8.561061 5.074686 47 H 2.696662 4.495645 4.398057 9.428247 5.583253 48 H 3.437404 5.712080 5.401919 10.235655 6.524933 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043164 9.094187 9.062690 7.972192 6.755471 27 C 8.751699 9.673142 9.446132 8.242716 7.147617 28 C 10.133496 11.059481 10.815944 9.594853 8.519484 29 C 10.860036 11.885012 11.770829 10.608561 9.453298 30 C 10.304276 11.426034 11.472675 10.406433 9.166408 31 C 8.939917 10.082328 10.183440 9.165282 7.896535 32 H 7.977221 8.427326 8.140737 7.360394 6.849413 33 H 9.076997 10.046679 10.108124 9.211342 8.149023 34 H 5.175493 6.058434 5.889986 4.774817 3.598519 35 H 6.796192 8.068386 8.396185 7.547222 6.170879 36 H 2.926055 4.245388 5.259629 5.274999 4.279023 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395725 3.874526 3.393474 2.146624 1.083823 41 H 8.344016 9.150896 8.790035 7.531583 6.537540 42 H 11.939716 12.955285 12.815461 11.634116 10.498758 43 H 11.007180 12.180943 12.313823 11.297227 10.025333 44 H 7.008930 8.169859 8.492987 7.737042 6.502760 45 H 5.355598 6.449367 6.740569 6.029489 4.845788 46 H 6.432111 7.417472 7.287073 6.130051 4.898515 47 H 6.784359 7.936822 8.077378 7.109284 5.797349 48 H 7.829505 8.930518 8.921453 7.809925 6.527692 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555795 5.486463 6.282424 7.062461 7.116635 33 H 3.025996 3.484082 3.852023 3.854811 3.435915 34 H 3.200846 3.615028 5.001346 5.883095 5.640079 35 H 2.739865 4.020296 4.968305 5.018287 4.062168 36 H 7.288095 8.332765 9.610350 10.006583 9.160135 37 H 8.325696 9.172526 10.535557 11.145376 10.466055 38 H 10.066711 10.690396 12.076593 12.870372 12.364813 39 H 8.213298 8.302471 9.607629 10.716247 10.653860 40 H 5.948234 6.225165 7.577989 8.564206 8.370353 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734892 3.973914 4.898675 4.949035 4.018681 45 H 3.456499 4.470859 5.686999 6.109058 5.412054 46 H 3.350401 3.701928 4.812331 5.528519 5.299709 47 H 4.010671 4.736862 5.666159 6.000059 5.444453 48 H 2.669740 3.181406 3.947207 4.292502 3.923325 31 32 33 34 35 31 C 0.000000 32 H 6.411568 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.881013 4.865382 0.000000 35 H 2.792149 7.124613 4.746495 3.537603 0.000000 36 H 7.798871 8.815267 8.533799 5.318114 5.198801 37 H 9.084048 8.440333 9.244469 5.702662 6.800883 38 H 11.008035 9.191757 10.887739 7.081051 8.937810 39 H 9.484299 7.399966 9.494002 5.053180 8.091922 40 H 7.156029 6.464266 7.559737 2.810621 5.629110 41 H 3.371465 5.128784 4.055726 3.180202 4.515089 42 H 3.388367 7.825408 4.616144 6.935453 6.025880 43 H 2.133801 7.914585 3.969336 6.558044 4.529360 44 H 2.787698 5.163007 2.714206 3.617909 2.592952 45 H 4.094691 4.590163 3.807016 2.510090 3.091211 46 H 4.293686 7.291119 6.156088 2.657888 3.062331 47 H 4.447395 8.528198 6.766036 3.933976 2.517889 48 H 3.119822 7.773045 5.643904 3.751412 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309960 0.000000 38 H 4.712102 2.466652 0.000000 39 H 6.289129 4.958116 4.298250 0.000000 40 H 4.746982 4.295628 4.958571 2.481846 0.000000 41 H 8.267789 8.877809 10.191169 7.486508 5.567711 42 H 11.068906 12.228512 13.944780 11.703272 9.590517 43 H 9.643797 11.082719 13.086149 11.599330 9.274027 44 H 5.965962 7.004339 8.971574 8.267306 6.075451 45 H 4.824931 5.459910 7.269942 6.604449 4.538266 46 H 5.807210 6.867837 8.445846 6.358071 4.011292 47 H 5.388623 6.974385 8.872142 7.525411 5.128644 48 H 6.710539 8.108403 9.923077 8.076516 5.683576 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466632 5.945757 4.491569 0.000000 45 H 4.550932 7.164020 6.059295 1.779293 0.000000 46 H 3.530803 6.493105 6.136217 4.755742 4.369444 47 H 4.902375 6.922409 6.029086 4.927156 4.844569 48 H 3.520054 5.196633 4.635354 4.446893 4.747876 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367502 0.0722974 0.0649764 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216363239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000038 0.000018 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3023 2457. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000007 -0.000004031 -0.000001965 2 9 -0.000001155 -0.000001897 -0.000000528 3 9 0.000001971 0.000004334 0.000001549 4 8 0.000000830 0.000001384 0.000000294 5 7 -0.000002895 0.000001367 0.000001600 6 7 -0.000003026 0.000001758 0.000001817 7 7 -0.000004291 0.000003601 0.000003155 8 7 0.000000942 -0.000001228 -0.000000728 9 7 0.000001245 0.000001550 0.000000441 10 6 -0.000003712 0.000003101 0.000002535 11 6 -0.000003380 0.000001360 0.000001619 12 6 -0.000001898 -0.000000095 0.000000523 13 6 0.000000075 -0.000000246 0.000000062 14 6 0.000000901 -0.000001457 -0.000001110 15 6 0.000002764 -0.000001178 -0.000001543 16 6 0.000000469 -0.000002553 -0.000001258 17 6 -0.000000068 -0.000004328 -0.000002030 18 6 0.000000436 -0.000001950 -0.000001283 19 6 0.000001019 0.000000962 0.000000014 20 6 0.000000487 -0.000001407 -0.000000843 21 6 -0.000000173 -0.000002187 -0.000000940 22 6 -0.000000140 -0.000001453 -0.000000695 23 6 0.000000957 0.000000084 -0.000000170 24 6 0.000001676 0.000000963 -0.000000194 25 6 0.000001580 0.000000035 -0.000000446 26 6 0.000000250 0.000000789 0.000000285 27 6 0.000001035 0.000002212 0.000000832 28 6 0.000001244 0.000002839 0.000000878 29 6 0.000000541 0.000001880 0.000000788 30 6 -0.000000226 0.000000269 0.000000256 31 6 -0.000000386 -0.000000233 -0.000000165 32 1 -0.000004064 0.000004189 0.000003360 33 1 -0.000003504 0.000001340 0.000001768 34 1 0.000000741 0.000000788 0.000000264 35 1 0.000000300 -0.000002498 -0.000001309 36 1 -0.000000285 -0.000004948 -0.000002320 37 1 -0.000000902 -0.000003468 -0.000001428 38 1 -0.000000610 -0.000002084 -0.000000828 39 1 0.000002372 0.000002175 0.000000314 40 1 0.000002086 0.000000793 -0.000000274 41 1 0.000001510 0.000003000 0.000001031 42 1 0.000000744 0.000002360 0.000000921 43 1 -0.000000709 -0.000000541 -0.000000019 44 1 -0.000002678 -0.000001329 0.000000226 45 1 -0.000002241 -0.000000836 0.000000266 46 1 0.000003486 -0.000000195 -0.000001117 47 1 0.000003552 -0.000002234 -0.000002219 48 1 0.000003123 -0.000000756 -0.000001385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004948 RMS 0.000001856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000089 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 19 36 DE= 5.09D-11 DEPred=-2.36D-11 R=-2.16D+00 Trust test=-2.16D+00 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00185 0.00269 0.00343 0.00393 0.00694 Eigenvalues --- 0.00958 0.01004 0.01158 0.01325 0.01619 Eigenvalues --- 0.01667 0.01803 0.01901 0.02094 0.02101 Eigenvalues --- 0.02151 0.02161 0.02187 0.02193 0.02197 Eigenvalues --- 0.02210 0.02217 0.02222 0.02234 0.02238 Eigenvalues --- 0.02245 0.02264 0.02270 0.02297 0.02405 Eigenvalues --- 0.02485 0.02559 0.03167 0.03677 0.04533 Eigenvalues --- 0.04855 0.05009 0.05401 0.05554 0.05568 Eigenvalues --- 0.05667 0.05907 0.06529 0.06821 0.07336 Eigenvalues --- 0.07625 0.08255 0.08529 0.09414 0.12704 Eigenvalues --- 0.15255 0.15305 0.15898 0.15928 0.15983 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16016 0.16029 0.16145 0.16726 0.17222 Eigenvalues --- 0.18904 0.19669 0.20978 0.22012 0.22044 Eigenvalues --- 0.22835 0.22917 0.23223 0.23636 0.24120 Eigenvalues --- 0.24528 0.24644 0.24778 0.24967 0.24997 Eigenvalues --- 0.25119 0.25305 0.25941 0.26166 0.27018 Eigenvalues --- 0.28607 0.29096 0.29543 0.30608 0.31755 Eigenvalues --- 0.33244 0.33429 0.34350 0.34564 0.34626 Eigenvalues --- 0.34670 0.34722 0.34991 0.35390 0.35479 Eigenvalues --- 0.35509 0.35516 0.35544 0.35589 0.35642 Eigenvalues --- 0.35777 0.35866 0.36170 0.36356 0.36981 Eigenvalues --- 0.38525 0.39126 0.40062 0.42284 0.42526 Eigenvalues --- 0.42977 0.43605 0.45804 0.46069 0.46559 Eigenvalues --- 0.46915 0.47082 0.47225 0.47484 0.47726 Eigenvalues --- 0.48081 0.49112 0.49800 0.50532 0.52548 Eigenvalues --- 0.52960 0.53739 0.54112 0.56125 0.60124 Eigenvalues --- 0.64939 0.68439 1.29904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.58656999D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84597467D-03 Quartic linear search produced a step of -0.84853. Iteration 1 RMS(Cart)= 0.00004037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 0.00000 2.49148 R13 2.45790 0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 -0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 -0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 0.00000 2.04531 R47 2.61870 0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 -0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 0.00000 -0.00000 2.04782 A1 1.56156 0.00000 -0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 -0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 -0.00000 0.00000 1.91388 A4 2.10638 -0.00000 0.00000 -0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 -0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 0.00000 -0.00000 1.92699 A13 2.14270 0.00000 -0.00000 0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 0.00000 0.00000 1.94489 A16 1.90658 0.00000 -0.00000 0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 -0.00000 0.00000 1.85649 A18 1.93007 0.00000 -0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 0.00000 1.91875 A20 1.90534 -0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 -0.00000 0.00000 1.93096 A23 1.86501 -0.00000 -0.00000 0.00000 -0.00000 1.86501 A24 1.92152 0.00000 0.00000 -0.00000 -0.00000 1.92152 A25 1.90483 -0.00000 -0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 -0.00000 -0.00000 0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 -0.00000 0.00000 0.00000 1.93659 A28 1.92828 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 -0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 -0.00000 0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 -0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 -0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 -0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 -0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 -0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 -0.00000 -0.00000 0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 -0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 0.00000 0.00000 -0.00000 0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 0.00000 2.08461 A47 2.20444 -0.00000 -0.00000 0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 -0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 -0.00000 -0.00000 0.00000 -0.00000 2.10562 A52 2.09693 0.00000 -0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 -0.00000 -0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 -0.00000 -0.00000 0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 -0.00000 0.00000 2.09123 A57 2.09061 -0.00000 -0.00000 0.00000 -0.00000 2.09061 A58 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 0.00000 0.00000 -0.00000 0.00000 2.09930 A60 2.08849 -0.00000 -0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 0.00000 0.00000 -0.00000 0.00000 2.09112 A62 2.10357 0.00000 -0.00000 0.00000 0.00000 2.10357 A63 2.10432 -0.00000 -0.00000 0.00000 -0.00000 2.10432 A64 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 0.00000 -0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 -0.00000 -0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 -0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 -0.00000 -0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 0.00000 -0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 -0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 0.00000 0.00000 -0.00000 0.00000 2.06370 A76 2.09474 -0.00000 -0.00000 0.00000 -0.00000 2.09474 A77 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A78 2.07846 0.00000 -0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 0.00000 0.00000 0.00000 0.00000 2.12511 A80 2.07961 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 -0.00000 -0.00000 0.00000 -0.00000 2.07971 A82 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14029 -0.00000 -0.00000 0.00000 -0.00000 3.14029 A85 3.14339 -0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00089 -0.00000 -0.00000 0.00000 -0.00000 -0.00089 D2 3.12151 -0.00000 -0.00001 -0.00000 -0.00001 3.12150 D3 0.00742 0.00000 0.00001 -0.00000 0.00000 0.00742 D4 -3.11002 0.00000 0.00000 -0.00000 0.00000 -3.11002 D5 1.18029 0.00000 -0.00001 -0.00001 -0.00002 1.18027 D6 -0.94343 -0.00000 -0.00002 -0.00001 -0.00002 -0.94345 D7 -3.03976 0.00000 -0.00001 -0.00001 -0.00002 -3.03979 D8 0.00774 0.00000 0.00000 -0.00000 0.00000 0.00774 D9 3.08010 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00387 D101 -3.10763 -0.00000 -0.00000 0.00000 -0.00000 -3.10764 D102 0.02451 0.00000 -0.00000 0.00000 -0.00000 0.02451 D103 -0.00061 0.00000 0.00000 -0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 -0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 -0.00000 0.00000 3.10529 D107 -3.12983 -0.00000 -0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 -0.00000 0.00000 0.00205 D111 0.00938 -0.00000 -0.00000 0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 -0.00000 0.00000 3.13847 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.355397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963350 7.933990 6.651638 2 9 0 -2.033486 10.791886 2.892930 3 9 0 2.330445 9.570818 -0.073266 4 8 0 1.107537 8.410836 4.416129 5 7 0 1.139982 11.152629 5.064391 6 7 0 2.168736 10.875924 5.890124 7 7 0 2.738526 12.508542 4.434600 8 7 0 -0.478881 7.355818 6.488332 9 7 0 3.707012 4.241671 12.056709 10 6 0 3.100277 11.713529 5.476470 11 6 0 1.500073 12.121399 4.200882 12 6 0 -0.086705 10.387085 5.130327 13 6 0 -0.047052 9.169789 4.171171 14 6 0 -1.327774 8.298337 4.357738 15 6 0 -1.293613 7.068919 3.440057 16 6 0 -1.457887 7.852547 5.790808 17 6 0 -2.195272 7.250132 8.027590 18 6 0 -0.874474 7.014120 7.766722 19 6 0 2.936083 4.713990 11.333914 20 6 0 0.108864 6.431826 8.698279 21 6 0 -0.140704 6.388297 10.075658 22 6 0 0.780890 5.823548 10.942996 23 6 0 1.975861 5.299552 10.436791 24 6 0 2.241281 5.346973 9.064418 25 6 0 1.310562 5.910783 8.204368 26 6 0 0.048636 9.668729 2.734308 27 6 0 1.163741 9.371495 1.952157 28 6 0 1.248244 9.869671 0.660846 29 6 0 0.260982 10.664939 0.101221 30 6 0 -0.856142 10.968310 0.872957 31 6 0 -0.940070 10.468419 2.161386 32 1 0 4.072573 11.757376 5.945567 33 1 0 0.833766 12.504637 3.439951 34 1 0 1.010895 8.011563 5.298148 35 1 0 -2.196969 8.913814 4.110620 36 1 0 -2.752094 7.042090 8.928924 37 1 0 -1.053372 6.815295 10.477746 38 1 0 0.587749 5.792819 12.009293 39 1 0 3.170502 4.941046 8.680805 40 1 0 1.505591 5.945989 7.138818 41 1 0 1.961105 8.762109 2.357490 42 1 0 0.371495 11.034063 -0.911214 43 1 0 -1.661407 11.585858 0.492821 44 1 0 -0.929922 11.037475 4.890367 45 1 0 -0.180565 10.044678 6.162648 46 1 0 -0.400363 6.477151 3.649375 47 1 0 -2.176676 6.447449 3.604255 48 1 0 -1.273995 7.375095 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812495 0.000000 3 F 8.713656 5.416014 0.000000 4 O 4.668727 4.225584 4.795385 0.000000 5 N 5.451268 3.862160 5.505891 2.817574 0.000000 6 N 5.964326 5.162258 6.106674 3.061938 1.347864 7 N 7.638925 5.300543 5.396073 4.410403 2.188717 8 N 2.556078 5.210592 7.473493 2.814927 4.366245 9 N 9.345680 12.642526 13.320323 9.083924 10.160880 10 C 7.241099 5.820621 5.998618 4.000389 2.080186 11 C 6.592628 3.995546 5.046119 3.737471 1.346784 12 C 4.075187 2.993287 5.795367 2.416992 1.447469 13 C 4.023023 2.865488 4.881450 1.403242 2.477609 14 C 2.840745 2.976823 5.885199 2.438607 3.838770 15 C 3.721642 3.835002 5.633536 2.918729 5.023697 16 C 1.736111 4.167580 7.189664 2.963584 4.262293 17 C 1.717803 6.239786 9.565122 5.029755 5.927390 18 C 2.540270 6.274446 8.847238 4.135899 5.337404 19 C 8.191179 11.527691 12.412869 8.053944 9.164550 20 C 3.985440 7.569799 9.577509 4.821892 6.046017 21 C 4.698979 8.635149 10.919508 6.138325 7.032198 22 C 6.073636 9.869583 11.738874 7.028567 7.942673 23 C 6.757474 10.156300 11.350363 6.832456 7.988735 24 C 6.293040 9.274049 10.067079 5.681481 7.135736 25 C 4.977013 7.951050 9.107976 4.543374 6.112733 26 C 5.237066 2.371049 3.619214 2.352039 2.970232 27 C 6.417509 3.622820 2.345904 2.645218 3.585945 28 C 7.574561 4.074608 1.341414 4.031147 4.587909 29 C 7.795022 3.615845 2.347386 4.941261 5.063944 30 C 6.858614 2.344686 3.605920 4.790696 4.646138 31 C 5.538895 1.354749 4.061480 3.675623 3.636234 32 H 8.038721 6.894543 6.636445 4.725457 3.121263 33 H 6.754542 3.384359 4.815603 4.217473 2.135532 34 H 4.199116 4.773209 5.746700 0.972994 3.152396 35 H 2.829164 2.244248 6.199519 3.356499 4.130038 36 H 2.454820 7.142169 10.642653 6.093893 6.854152 37 H 4.420248 8.619938 11.417835 6.630119 7.275141 38 H 6.774908 10.722389 12.778830 8.048624 8.790005 39 H 7.120349 9.737213 9.938523 5.872200 7.468951 40 H 4.915377 7.350874 8.113810 3.694179 5.616584 41 H 6.586027 4.512588 2.588241 2.256095 3.703531 42 H 8.827706 4.507116 2.584710 5.983616 6.025984 43 H 7.277515 2.555261 4.507296 5.756748 5.379100 44 H 4.107132 2.295196 6.117084 3.357882 2.080395 45 H 3.526756 3.831800 6.739164 2.716427 2.043910 46 H 4.207715 4.675065 5.557529 2.569205 5.122014 47 H 3.480690 4.404613 6.602554 3.911532 5.938933 48 H 4.616644 3.535891 4.887659 3.292839 5.219229 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445095 6.412495 0.000000 9 N 9.187294 11.286082 7.630625 0.000000 10 C 1.319266 1.359560 5.729213 9.974785 0.000000 11 C 2.202693 1.318435 5.644417 11.343487 2.086656 12 C 2.429664 3.600910 3.344631 10.006656 3.469312 13 C 3.282592 4.356158 2.974257 10.028013 4.252070 14 C 4.606272 5.853762 2.479595 10.053843 5.702870 15 C 5.699471 6.843739 3.168293 10.355977 6.710115 16 C 4.722612 6.413070 1.300666 8.886851 5.981877 17 C 6.062977 8.056229 2.307917 7.753812 7.380581 18 C 5.262725 7.371939 1.381134 6.861521 6.567217 19 C 8.257911 10.411273 6.490062 1.157518 9.128535 20 C 5.646132 7.875313 2.466388 5.387253 6.872044 21 C 6.556752 8.807320 3.730867 4.830889 7.746908 22 C 7.279020 9.533137 4.876362 3.507831 8.363871 23 C 7.197590 9.411561 5.083731 2.596176 8.185853 24 C 6.375791 8.542280 4.250995 3.510536 7.358280 25 C 5.544800 7.731795 2.869672 4.834194 6.657054 26 C 3.988899 4.265095 4.440780 11.390515 4.584012 27 C 4.333694 4.299248 5.228579 11.614012 4.653609 28 C 5.404184 4.840021 6.577386 12.945486 5.479058 29 C 6.098806 5.321209 7.231380 14.002399 6.168828 30 C 5.859214 5.289542 6.687665 13.825569 6.115630 31 C 4.871778 4.781388 5.350088 12.581144 5.372568 32 H 2.098721 2.151035 6.354844 9.693581 1.080432 33 H 3.230820 2.148826 6.125847 12.279278 3.148068 34 H 3.145726 4.894205 2.016426 8.195076 4.254629 35 H 5.106455 6.114421 3.321549 10.946517 6.145304 36 H 6.938814 8.957005 3.349986 7.703599 8.245727 37 H 6.922208 9.127495 4.066648 5.637191 8.139918 38 H 8.110592 10.349046 5.836239 3.483979 9.167627 39 H 6.634321 8.688145 4.894493 3.489082 7.492611 40 H 5.128670 7.204168 2.519699 5.651248 6.210551 41 H 4.121994 4.353680 4.999504 10.842389 4.442593 42 H 7.036568 6.029482 8.306980 15.014303 6.979286 43 H 6.656191 5.978994 7.432211 14.713276 6.893960 44 H 3.259953 3.978602 4.038753 10.910571 4.128325 45 H 2.506881 4.192597 2.724891 9.139371 3.744306 46 H 5.565108 6.844478 2.972861 9.620352 6.558385 47 H 6.612049 7.847645 3.467786 10.532199 7.686548 48 H 6.028865 6.828328 4.173130 11.315532 6.890000 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757848 2.549512 1.560284 0.000000 15 C 5.823323 3.914570 2.549921 1.534528 0.000000 16 C 5.431435 2.956392 2.519684 1.506435 2.483362 17 C 7.213079 4.762421 4.813720 3.913962 4.678812 18 C 6.666182 4.352935 4.273117 3.670949 4.347265 19 C 10.383255 8.933406 8.947521 8.927209 9.260075 20 C 7.384665 5.330347 5.292963 4.938430 5.479208 21 C 8.370997 6.359993 6.527514 6.144265 6.769316 22 C 9.253986 7.440814 7.598713 7.344159 7.883439 23 C 9.254757 7.635164 7.637337 7.540663 7.923030 24 C 8.372348 6.804360 6.617723 6.603146 6.862507 25 C 7.391587 5.607081 5.360123 5.240019 5.551726 26 C 3.205167 2.505047 1.524031 2.531404 3.009772 27 C 3.568173 3.563117 2.535887 3.625760 3.681615 28 C 4.203041 4.693194 3.806574 4.771998 4.693534 29 C 4.523698 5.048762 4.346820 5.122781 5.147422 30 C 4.237505 4.365209 3.842853 4.415302 4.688991 31 C 3.584157 3.090220 2.554047 3.111838 3.649191 32 H 3.129568 4.454426 5.178359 6.606807 7.553487 33 H 1.081597 2.861585 3.525866 4.817421 5.837189 34 H 4.281826 2.622211 1.931532 2.536924 3.106740 35 H 4.895393 2.768310 2.165949 1.093334 2.160867 36 H 8.138469 5.720369 5.872016 4.950008 5.679396 37 H 8.606616 6.502847 6.806557 6.303110 7.046353 38 H 10.092301 8.299539 8.558216 8.276059 8.865651 39 H 8.626558 7.271494 6.969341 7.084828 7.205664 40 H 6.838654 5.127648 4.648712 4.614749 4.772562 41 H 3.859466 3.810866 2.736482 3.877216 3.825184 42 H 5.346917 6.093336 5.429672 6.175239 6.117885 43 H 4.902191 5.042143 4.687621 5.084947 5.405942 44 H 2.748664 1.091606 2.187454 2.818662 4.240885 45 H 3.314489 1.091668 2.179275 2.761067 4.184079 46 H 5.981083 4.192753 2.765393 2.163005 1.091741 47 H 6.787352 4.713555 3.502546 2.171211 1.092239 48 H 5.787574 4.240501 2.809422 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026317 2.502250 3.721980 1.400483 22 C 5.972772 4.403667 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486618 3.724069 1.399826 26 C 3.861388 6.237272 5.764050 10.336344 6.786023 27 C 4.890335 7.259065 6.597022 10.623131 7.434015 28 C 6.140719 8.543342 7.946922 11.972645 8.815741 29 C 6.575367 8.973372 8.566075 12.990125 9.583934 30 C 5.852805 8.173548 7.947323 12.764369 9.096515 31 C 4.503734 6.807735 6.584548 11.501013 7.754051 32 H 6.771826 7.995996 7.091428 8.940648 7.186786 33 H 5.693869 7.604691 7.196166 11.288426 8.065639 34 H 2.522476 4.278918 3.262418 7.142185 3.856180 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737934 2.724185 4.589582 2.159709 38 H 6.862702 5.071778 4.650708 2.671082 3.405947 39 H 6.184732 5.877933 4.636271 2.673106 3.405342 40 H 3.772837 4.023319 2.683259 4.600322 2.149140 41 H 4.929958 7.191077 6.352619 9.895152 7.004757 42 H 7.641059 10.040351 9.644634 14.016547 10.657951 43 H 6.484419 8.709551 8.627264 13.634104 9.850251 44 H 3.351613 5.078115 4.946097 9.820986 6.065581 45 H 2.564226 3.917466 3.498406 8.054298 4.423335 46 H 2.756049 4.794577 4.179195 8.561119 5.074722 47 H 2.696659 4.495613 4.398065 9.428299 5.583280 48 H 3.437404 5.712065 5.401929 10.235699 6.524957 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043165 9.094183 9.062679 7.972174 6.755455 27 C 8.751703 9.673143 9.446125 8.242701 7.147603 28 C 10.133500 11.059482 10.815938 9.594839 8.519472 29 C 10.860037 11.885010 11.770819 10.608546 9.453285 30 C 10.304274 11.426029 11.472662 10.406416 9.166394 31 C 8.939915 10.082322 10.183426 9.165264 7.896520 32 H 7.977240 8.427324 8.140687 7.360308 6.849345 33 H 9.076993 10.046663 10.108086 9.211291 8.148982 34 H 5.175497 6.058434 5.889976 4.774797 3.598499 35 H 6.796185 8.068380 8.396180 7.547220 6.170879 36 H 2.926056 4.245387 5.259626 5.274995 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344022 9.150900 8.790030 7.531569 6.537526 42 H 11.939717 12.955284 12.815453 11.634102 10.498747 43 H 11.007176 12.180935 12.313809 11.297209 10.025320 44 H 7.008920 8.169837 8.492947 7.736992 6.502718 45 H 5.355591 6.449346 6.740526 6.029431 4.845737 46 H 6.432141 7.417511 7.287126 6.130112 4.898572 47 H 6.784374 7.936849 8.077424 7.109344 5.797403 48 H 7.829522 8.930543 8.921492 7.809973 6.527735 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555781 5.486443 6.282399 7.062438 7.116616 33 H 3.026010 3.484106 3.852047 3.854827 3.435920 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739868 4.020300 4.968309 5.018291 4.062171 36 H 7.288112 8.332776 9.610360 10.006597 9.160154 37 H 8.325703 9.172535 10.535567 11.145382 10.466059 38 H 10.066711 10.690401 12.076598 12.870373 12.364809 39 H 8.213273 8.302449 9.607609 10.716226 10.653838 40 H 5.948212 6.225143 7.577970 8.564188 8.370335 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734891 3.973914 4.898675 4.949035 4.018682 45 H 3.456499 4.470858 5.686998 6.109058 5.412054 46 H 3.350391 3.701917 4.812317 5.528502 5.299692 47 H 4.010669 4.736861 5.666157 6.000053 5.444445 48 H 2.669737 3.181409 3.947206 4.292493 3.923310 31 32 33 34 35 31 C 0.000000 32 H 6.411554 0.000000 33 H 2.987876 4.162497 0.000000 34 H 4.436404 4.880998 4.865386 0.000000 35 H 2.792151 7.124608 4.746490 3.537608 0.000000 36 H 7.798892 8.815351 8.533852 5.318129 5.198803 37 H 9.084051 8.440387 9.244483 5.702674 6.800873 38 H 11.008031 9.191774 10.887729 7.081056 8.937802 39 H 9.484275 7.399839 9.493934 5.053152 8.091923 40 H 7.156009 6.464168 7.559685 2.810585 5.629114 41 H 3.371464 5.128764 4.055753 3.180202 4.515093 42 H 3.388367 7.825382 4.616159 6.935453 6.025885 43 H 2.133801 7.914567 3.969334 6.558044 4.529362 44 H 2.787699 5.163009 2.714197 3.617900 2.592942 45 H 4.094692 4.590168 3.807013 2.510079 3.091206 46 H 4.293672 7.291120 6.156096 2.657917 3.062331 47 H 4.447388 8.528199 6.766039 3.933997 2.517890 48 H 3.119808 7.773042 5.643908 3.751438 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309965 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289125 4.958116 4.298251 0.000000 40 H 4.746978 4.295629 4.958571 2.481846 0.000000 41 H 8.267796 8.877821 10.191177 7.486486 5.567686 42 H 11.068919 12.228518 13.944781 11.703253 9.590500 43 H 9.643819 11.082721 13.086143 11.599308 9.274011 44 H 5.966016 7.004345 8.971558 8.267245 6.075400 45 H 4.824995 5.459924 7.269929 6.604379 4.538203 46 H 5.807188 6.867853 8.445881 6.358143 4.011360 47 H 5.388580 6.974381 8.872162 7.525485 5.128712 48 H 6.710516 8.108407 9.923099 8.076574 5.683628 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466631 5.945758 4.491570 0.000000 45 H 4.550930 7.164020 6.059296 1.779292 0.000000 46 H 3.530797 6.493087 6.136200 4.755739 4.369451 47 H 4.902378 6.922403 6.029077 4.927151 4.844573 48 H 3.520064 5.196623 4.635336 4.446884 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722978 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216191727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= 0.000014 -0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000053 -0.000021 0.000017 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2366 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2414 612. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000088 -0.000004029 -0.000002011 2 9 -0.000001178 -0.000001884 -0.000000544 3 9 0.000001980 0.000004351 0.000001522 4 8 0.000000831 0.000001441 0.000000303 5 7 -0.000002916 0.000001212 0.000001511 6 7 -0.000003006 0.000001909 0.000001837 7 7 -0.000004139 0.000003392 0.000003015 8 7 0.000000780 -0.000001495 -0.000000834 9 7 0.000001194 0.000001564 0.000000395 10 6 -0.000003768 0.000003185 0.000002686 11 6 -0.000003408 0.000001533 0.000001813 12 6 -0.000001988 -0.000000327 0.000000465 13 6 0.000000054 0.000000058 0.000000011 14 6 0.000000903 -0.000001574 -0.000001041 15 6 0.000002920 -0.000001149 -0.000001460 16 6 0.000000447 -0.000002357 -0.000001292 17 6 -0.000000027 -0.000004062 -0.000001980 18 6 0.000000440 -0.000002122 -0.000001258 19 6 0.000001004 0.000000971 0.000000019 20 6 0.000000579 -0.000001430 -0.000000852 21 6 -0.000000152 -0.000002243 -0.000001015 22 6 0.000000079 -0.000001523 -0.000000762 23 6 0.000000909 0.000000108 -0.000000183 24 6 0.000001638 0.000000920 0.000000023 25 6 0.000001523 0.000000115 -0.000000394 26 6 0.000000198 0.000000688 0.000000285 27 6 0.000001057 0.000002237 0.000000777 28 6 0.000001172 0.000002828 0.000001019 29 6 0.000000585 0.000001862 0.000000735 30 6 -0.000000205 0.000000264 0.000000208 31 6 -0.000000367 -0.000000231 -0.000000034 32 1 -0.000004076 0.000004215 0.000003336 33 1 -0.000003526 0.000001327 0.000001713 34 1 0.000000668 0.000000768 0.000000229 35 1 0.000000273 -0.000002527 -0.000001349 36 1 -0.000000258 -0.000004892 -0.000002325 37 1 -0.000000911 -0.000003444 -0.000001428 38 1 -0.000000590 -0.000002080 -0.000000866 39 1 0.000002330 0.000002172 0.000000331 40 1 0.000002060 0.000000780 -0.000000274 41 1 0.000001515 0.000003028 0.000001030 42 1 0.000000734 0.000002356 0.000000937 43 1 -0.000000722 -0.000000542 -0.000000038 44 1 -0.000002621 -0.000001264 0.000000201 45 1 -0.000002194 -0.000000869 0.000000265 46 1 0.000003454 -0.000000203 -0.000001156 47 1 0.000003510 -0.000002268 -0.000002212 48 1 0.000003128 -0.000000768 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004892 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000042 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 19 37 DE= -4.27D-11 DEPred=-3.36D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00253 0.00341 0.00387 0.00692 Eigenvalues --- 0.00910 0.00995 0.01141 0.01318 0.01617 Eigenvalues --- 0.01678 0.01802 0.01906 0.02096 0.02101 Eigenvalues --- 0.02151 0.02161 0.02188 0.02192 0.02198 Eigenvalues --- 0.02209 0.02217 0.02221 0.02234 0.02239 Eigenvalues --- 0.02246 0.02264 0.02270 0.02297 0.02410 Eigenvalues --- 0.02485 0.02558 0.03144 0.03657 0.04557 Eigenvalues --- 0.04844 0.05032 0.05410 0.05559 0.05575 Eigenvalues --- 0.05667 0.05891 0.06538 0.06884 0.07300 Eigenvalues --- 0.07630 0.08257 0.08543 0.09450 0.12697 Eigenvalues --- 0.15063 0.15406 0.15898 0.15927 0.15983 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16011 Eigenvalues --- 0.16018 0.16028 0.16154 0.16785 0.17206 Eigenvalues --- 0.18919 0.19630 0.20999 0.22013 0.22043 Eigenvalues --- 0.22817 0.22924 0.23245 0.23643 0.24131 Eigenvalues --- 0.24585 0.24655 0.24787 0.24963 0.24992 Eigenvalues --- 0.25111 0.25369 0.25944 0.26249 0.26987 Eigenvalues --- 0.28627 0.29098 0.29540 0.30589 0.31754 Eigenvalues --- 0.33226 0.33536 0.34383 0.34570 0.34623 Eigenvalues --- 0.34673 0.34723 0.34993 0.35389 0.35483 Eigenvalues --- 0.35507 0.35527 0.35544 0.35584 0.35640 Eigenvalues --- 0.35758 0.35857 0.36155 0.36361 0.37169 Eigenvalues --- 0.38610 0.39306 0.40164 0.42291 0.42524 Eigenvalues --- 0.43000 0.43573 0.45804 0.46047 0.46551 Eigenvalues --- 0.46912 0.47040 0.47212 0.47545 0.47722 Eigenvalues --- 0.48074 0.49338 0.49820 0.50617 0.52435 Eigenvalues --- 0.52978 0.53740 0.54117 0.56137 0.60104 Eigenvalues --- 0.64926 0.68354 1.29909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-3.78760408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60850 0.39150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 -0.00000 0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 -0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 -0.00000 0.00000 -0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 -0.00000 0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 0.00000 -0.00000 2.64653 R34 2.64529 0.00000 -0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 -0.00000 0.00000 -0.00000 2.62039 R46 2.04531 0.00000 -0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 0.00000 1.87388 A3 1.91388 0.00000 -0.00000 0.00000 0.00000 1.91388 A4 2.10639 0.00000 -0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 -0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 -0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 -0.00000 0.00000 -0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.444035D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963337 7.934023 6.651649 2 9 0 -2.033486 10.791880 2.892932 3 9 0 2.330445 9.570822 -0.073267 4 8 0 1.107546 8.410843 4.416130 5 7 0 1.139976 11.152640 5.064382 6 7 0 2.168738 10.875945 5.890109 7 7 0 2.738504 12.508568 4.434581 8 7 0 -0.478879 7.355809 6.488333 9 7 0 3.706996 4.241638 12.056710 10 6 0 3.100269 11.713559 5.476448 11 6 0 1.500054 12.121411 4.200869 12 6 0 -0.086704 10.387086 5.130328 13 6 0 -0.047046 9.169790 4.171172 14 6 0 -1.327765 8.298333 4.357739 15 6 0 -1.293594 7.068911 3.440064 16 6 0 -1.457881 7.852549 5.790810 17 6 0 -2.195265 7.250156 8.027598 18 6 0 -0.874471 7.014124 7.766727 19 6 0 2.936070 4.713963 11.333916 20 6 0 0.108862 6.431821 8.698283 21 6 0 -0.140703 6.388297 10.075662 22 6 0 0.780887 5.823540 10.943000 23 6 0 1.975852 5.299532 10.436793 24 6 0 2.241269 5.346947 9.064419 25 6 0 1.310555 5.910765 8.204371 26 6 0 0.048640 9.668730 2.734310 27 6 0 1.163745 9.371498 1.952157 28 6 0 1.248245 9.869673 0.660846 29 6 0 0.260981 10.664939 0.101222 30 6 0 -0.856143 10.968308 0.872959 31 6 0 -0.940069 10.468417 2.161388 32 1 0 4.072567 11.757416 5.945540 33 1 0 0.833739 12.504642 3.439942 34 1 0 1.010903 8.011561 5.298145 35 1 0 -2.196962 8.913804 4.110615 36 1 0 -2.752086 7.042127 8.928936 37 1 0 -1.053367 6.815305 10.477751 38 1 0 0.587747 5.792815 12.009297 39 1 0 3.170485 4.941011 8.680805 40 1 0 1.505582 5.945967 7.138820 41 1 0 1.961111 8.762114 2.357490 42 1 0 0.371492 11.034062 -0.911214 43 1 0 -1.661410 11.585853 0.492823 44 1 0 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6.239774 9.565122 5.029758 5.927383 18 C 2.540270 6.274443 8.847242 4.135905 5.337413 19 C 8.191179 11.527696 12.412883 8.053954 9.164582 20 C 3.985440 7.569800 9.577517 4.821901 6.046036 21 C 4.698978 8.635148 10.919514 6.138332 7.032213 22 C 6.073635 9.869584 11.738883 7.028575 7.942694 23 C 6.757474 10.156304 11.350375 6.832466 7.988764 24 C 6.293040 9.274055 10.067094 5.681494 7.135770 25 C 4.977014 7.951055 9.107989 4.543387 6.112763 26 C 5.237056 2.371049 3.619214 2.352038 2.970226 27 C 6.417504 3.622820 2.345904 2.645218 3.585941 28 C 7.574555 4.074608 1.341414 4.031146 4.587903 29 C 7.795012 3.615845 2.347386 4.941261 5.063936 30 C 6.858601 2.344686 3.605920 4.790696 4.646128 31 C 5.538882 1.354749 4.061481 3.675623 3.636224 32 H 8.038711 6.894531 6.636430 4.725462 3.121263 33 H 6.754509 3.384338 4.815606 4.217476 2.135532 34 H 4.199115 4.773209 5.746700 0.972994 3.152408 35 H 2.829161 2.244248 6.199513 3.356499 4.130038 36 H 2.454820 7.142155 10.642653 6.093895 6.854140 37 H 4.420246 8.619934 11.417838 6.630123 7.275149 38 H 6.774907 10.722389 12.778837 8.048630 8.790024 39 H 7.120350 9.737221 9.938541 5.872215 7.468990 40 H 4.915378 7.350880 8.113826 3.694196 5.616618 41 H 6.586025 4.512588 2.588241 2.256095 3.703531 42 H 8.827696 4.507116 2.584710 5.983615 6.025976 43 H 7.277500 2.555261 4.507296 5.756748 5.379089 44 H 4.107094 2.295197 6.117092 3.357882 2.080395 45 H 3.526737 3.831805 6.739163 2.716423 2.043910 46 H 4.207729 4.675073 5.557537 2.569204 5.122015 47 H 3.480716 4.404617 6.602551 3.911532 5.938933 48 H 4.616659 3.535902 4.887652 3.292831 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445122 6.412517 0.000000 9 N 9.187340 11.286140 7.630624 0.000000 10 C 1.319266 1.359560 5.729240 9.974846 0.000000 11 C 2.202693 1.318435 5.644433 11.343529 2.086656 12 C 2.429664 3.600910 3.344640 10.006670 3.469312 13 C 3.282592 4.356158 2.974263 10.028022 4.252069 14 C 4.606275 5.853762 2.479594 10.053842 5.702873 15 C 5.699471 6.843738 3.168283 10.355962 6.710115 16 C 4.722621 6.413074 1.300666 8.886851 5.981885 17 C 6.062980 8.056224 2.307917 7.753812 7.380583 18 C 5.262744 7.371954 1.381134 6.861521 6.567238 19 C 8.257957 10.411327 6.490062 1.157518 9.128594 20 C 5.646163 7.875343 2.466388 5.387253 6.872080 21 C 6.556779 8.807346 3.730867 4.830888 7.746940 22 C 7.279054 9.533172 4.876363 3.507831 8.363912 23 C 7.197633 9.411609 5.083731 2.596176 8.185907 24 C 6.375839 8.542334 4.250995 3.510536 7.358339 25 C 5.544844 7.731840 2.869671 4.834194 6.657105 26 C 3.988891 4.265087 4.440785 11.390524 4.584004 27 C 4.333686 4.299244 5.228585 11.614025 4.653601 28 C 5.404172 4.840011 6.577391 12.945499 5.479045 29 C 6.098793 5.321192 7.231385 14.002411 6.168810 30 C 5.859201 5.289522 6.687668 13.825578 6.115612 31 C 4.871768 4.781372 5.350092 12.581152 5.372554 32 H 2.098721 2.151035 6.354875 9.693655 1.080432 33 H 3.230820 2.148826 6.125858 12.279313 3.148068 34 H 3.145742 4.894223 2.016434 8.195086 4.254648 35 H 5.106460 6.114418 3.321551 10.946519 6.145306 36 H 6.938814 8.956996 3.349986 7.703600 8.245726 37 H 6.922226 9.127510 4.066649 5.637191 8.139939 38 H 8.110623 10.349078 5.836239 3.483979 9.167665 39 H 6.634374 8.688208 4.894491 3.489082 7.492679 40 H 5.128717 7.204217 2.519697 5.651248 6.210605 41 H 4.121989 4.353684 4.999511 10.842402 4.442591 42 H 7.036554 6.029464 8.306984 15.014315 6.979267 43 H 6.656178 5.978971 7.432213 14.713285 6.893941 44 H 3.259952 3.978601 4.038755 10.910579 4.128324 45 H 2.506881 4.192597 2.724902 9.139379 3.744306 46 H 5.565109 6.844483 2.972846 9.620331 6.558388 47 H 6.612052 7.847644 3.467776 10.532182 7.686550 48 H 6.028859 6.828322 4.173121 11.315516 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332636 1.550278 0.000000 14 C 4.757845 2.549512 1.560284 0.000000 15 C 5.823319 3.914570 2.549921 1.534528 0.000000 16 C 5.431434 2.956390 2.519684 1.506435 2.483362 17 C 7.213069 4.762408 4.813717 3.913962 4.678818 18 C 6.666190 4.352935 4.273119 3.670948 4.347261 19 C 10.383293 8.933419 8.947529 8.927207 9.260061 20 C 7.384685 5.330353 5.292968 4.938429 5.479200 21 C 8.371013 6.359996 6.527517 6.144265 6.769310 22 C 9.254010 7.440820 7.598718 7.344158 7.883430 23 C 9.254791 7.635176 7.637344 7.540662 7.923017 24 C 8.372388 6.804376 6.617733 6.603145 6.862492 25 C 7.391620 5.607095 5.360132 5.240017 5.551712 26 C 3.205159 2.505046 1.524031 2.531403 3.009774 27 C 3.568169 3.563118 2.535887 3.625759 3.681614 28 C 4.203034 4.693194 3.806573 4.771997 4.693535 29 C 4.523685 5.048762 4.346820 5.122780 5.147425 30 C 4.237488 4.365209 3.842853 4.415302 4.688997 31 C 3.584142 3.090219 2.554047 3.111838 3.649197 32 H 3.129567 4.454426 5.178359 6.606811 7.553487 33 H 1.081597 2.861584 3.525864 4.817414 5.837184 34 H 4.281839 2.622216 1.931532 2.536921 3.106729 35 H 4.895387 2.768314 2.165949 1.093334 2.160867 36 H 8.138454 5.720352 5.872010 4.950008 5.679404 37 H 8.606623 6.502844 6.806557 6.303111 7.046351 38 H 10.092322 8.299543 8.558220 8.276058 8.865643 39 H 8.626605 7.271513 6.969352 7.084827 7.205646 40 H 6.838691 5.127665 4.648723 4.614747 4.772545 41 H 3.859469 3.810868 2.736482 3.877215 3.825180 42 H 5.346903 6.093337 5.429671 6.175238 6.117888 43 H 4.902171 5.042142 4.687620 5.084947 5.405949 44 H 2.748664 1.091606 2.187454 2.818659 4.240885 45 H 3.314489 1.091668 2.179275 2.761072 4.184081 46 H 5.981084 4.192753 2.765395 2.163005 1.091741 47 H 6.787348 4.713555 3.502546 2.171211 1.092239 48 H 5.787567 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757125 2.486618 3.724069 1.399826 26 C 3.861388 6.237268 5.764051 10.336353 6.786028 27 C 4.890335 7.259065 6.597026 10.623143 7.434022 28 C 6.140720 8.543341 7.946925 11.972657 8.815747 29 C 6.575366 8.973368 8.566076 12.990136 9.583939 30 C 5.852803 8.173541 7.947323 12.764378 9.096518 31 C 4.503732 6.807727 6.584548 11.501020 7.754054 32 H 6.771837 7.996004 7.091454 8.940719 7.186829 33 H 5.693862 7.604675 7.196168 11.288459 8.065652 34 H 2.522478 4.278921 3.262424 7.142195 3.856188 35 H 2.120273 4.255641 4.327229 9.806261 5.702960 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817356 2.737932 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877934 4.636271 2.673106 3.405342 40 H 3.772836 4.023320 2.683259 4.600322 2.149140 41 H 4.929959 7.191078 6.352624 9.895165 7.004766 42 H 7.641058 10.040347 9.644635 14.016559 10.657956 43 H 6.484417 8.709542 8.627262 13.634111 9.850253 44 H 3.351602 5.078090 4.946088 9.820993 6.065579 45 H 2.564228 3.917455 3.498406 8.054307 4.423340 46 H 2.756048 4.794580 4.179187 8.561099 5.074708 47 H 2.696661 4.495624 4.398063 9.428283 5.583272 48 H 3.437404 5.712070 5.401926 10.235683 6.524948 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094188 9.062687 7.972185 6.755464 27 C 8.751708 9.673150 9.446135 8.242714 7.147614 28 C 10.133504 11.059489 10.815949 9.594852 8.519483 29 C 10.860040 11.885015 11.770829 10.608558 9.453295 30 C 10.304276 11.426033 11.472670 10.406426 9.166402 31 C 8.939916 10.082325 10.183433 9.165272 7.896527 32 H 7.977280 8.427375 8.140751 7.360378 6.849405 33 H 9.077003 10.046680 10.108113 9.211324 8.149009 34 H 5.175504 6.058442 5.889986 4.774808 3.598511 35 H 6.796187 8.068382 8.396181 7.547221 6.170879 36 H 2.926054 4.245386 5.259626 5.274997 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344028 9.150908 8.790042 7.531584 6.537540 42 H 11.939720 12.955289 12.815463 11.634114 10.498757 43 H 11.007177 12.180938 12.313816 11.297218 10.025326 44 H 7.008914 8.169835 8.492952 7.737001 6.502724 45 H 5.355593 6.449350 6.740534 6.029442 4.845747 46 H 6.432129 7.417496 7.287107 6.130091 4.898552 47 H 6.784370 7.936841 8.077410 7.109326 5.797387 48 H 7.829515 8.930534 8.921478 7.809957 6.527720 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555772 5.486434 6.282384 7.062418 7.116597 33 H 3.026002 3.484106 3.852044 3.854816 3.435902 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062167 36 H 7.288107 8.332774 9.610357 10.006591 9.160145 37 H 8.325703 9.172538 10.535568 11.145382 10.466058 38 H 10.066715 10.690407 12.076604 12.870378 12.364812 39 H 8.213286 8.302465 9.607626 10.716241 10.653850 40 H 5.948223 6.225157 7.577984 8.564200 8.370345 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734896 3.973920 4.898682 4.949042 4.018688 45 H 3.456499 4.470856 5.686997 6.109058 5.412056 46 H 3.350398 3.701924 4.812326 5.528513 5.299703 47 H 4.010669 4.736859 5.666155 6.000053 5.444447 48 H 2.669737 3.181403 3.947202 4.292496 3.923318 31 32 33 34 35 31 C 0.000000 32 H 6.411540 0.000000 33 H 2.987859 4.162497 0.000000 34 H 4.436404 4.881018 4.865396 0.000000 35 H 2.792148 7.124610 4.746479 3.537607 0.000000 36 H 7.798883 8.815355 8.533830 5.318132 5.198802 37 H 9.084050 8.440415 9.244484 5.702679 6.800876 38 H 11.008033 9.191822 10.887744 7.081063 8.937805 39 H 9.484286 7.399919 9.493974 5.053164 8.091923 40 H 7.156018 6.464230 7.559715 2.810600 5.629113 41 H 3.371465 5.128761 4.055760 3.180201 4.515089 42 H 3.388367 7.825361 4.616149 6.935453 6.025879 43 H 2.133801 7.914547 3.969313 6.558044 4.529358 44 H 2.787703 5.163008 2.714197 3.617902 2.592943 45 H 4.094694 4.590167 3.807013 2.510080 3.091218 46 H 4.293681 7.291124 6.156097 2.657902 3.062331 47 H 4.447391 8.528203 6.766031 3.933989 2.517889 48 H 3.119816 7.773035 5.643901 3.751423 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309962 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877825 10.191185 7.486504 5.567702 42 H 11.068913 12.228518 13.944786 11.703268 9.590512 43 H 9.643807 11.082718 13.086144 11.599319 9.274019 44 H 5.965987 7.004333 8.971555 8.267258 6.075410 45 H 4.824980 5.459922 7.269932 6.604392 4.538215 46 H 5.807194 6.867846 8.445868 6.358119 4.011337 47 H 5.388595 6.974382 8.872155 7.525463 5.128692 48 H 6.710524 8.108405 9.923091 8.076555 5.683610 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945766 4.491575 0.000000 45 H 4.550928 7.164020 6.059299 1.779292 0.000000 46 H 3.530800 6.493098 6.136211 4.755738 4.369448 47 H 4.902374 6.922403 6.029080 4.927149 4.844577 48 H 3.520053 5.196626 4.635346 4.446888 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367501 0.0722976 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1213787651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000027 0.000007 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3118. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2632 43. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3118. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3227 384. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000163 -0.000004637 -0.000002246 2 9 -0.000001185 -0.000001780 -0.000000505 3 9 0.000001915 0.000004358 0.000001568 4 8 0.000000617 0.000001164 0.000000609 5 7 -0.000002770 0.000000900 0.000001371 6 7 -0.000003071 0.000002156 0.000002008 7 7 -0.000003962 0.000002964 0.000002570 8 7 0.000000811 -0.000001209 -0.000000900 9 7 0.000001243 0.000001578 0.000000388 10 6 -0.000003752 0.000003240 0.000002863 11 6 -0.000003648 0.000002158 0.000002242 12 6 -0.000001914 -0.000000390 0.000000371 13 6 -0.000000080 0.000000026 0.000000056 14 6 0.000000956 -0.000001492 -0.000001043 15 6 0.000002898 -0.000001202 -0.000001456 16 6 0.000000794 -0.000002023 -0.000001183 17 6 0.000000082 -0.000003717 -0.000001827 18 6 0.000000451 -0.000002407 -0.000001404 19 6 0.000001128 0.000000855 0.000000202 20 6 0.000000561 -0.000001465 -0.000000911 21 6 -0.000000181 -0.000002261 -0.000001112 22 6 -0.000000087 -0.000001429 -0.000000695 23 6 0.000000918 0.000000127 -0.000000234 24 6 0.000001638 0.000000981 -0.000000161 25 6 0.000001459 0.000000185 -0.000000376 26 6 0.000000201 0.000000598 0.000000174 27 6 0.000001008 0.000002244 0.000000793 28 6 0.000001240 0.000002817 0.000000966 29 6 0.000000586 0.000001868 0.000000756 30 6 -0.000000206 0.000000288 0.000000192 31 6 -0.000000381 -0.000000384 -0.000000064 32 1 -0.000004062 0.000004199 0.000003329 33 1 -0.000003477 0.000001347 0.000001744 34 1 0.000000707 0.000000913 0.000000117 35 1 0.000000308 -0.000002488 -0.000001330 36 1 -0.000000273 -0.000004894 -0.000002327 37 1 -0.000000893 -0.000003482 -0.000001425 38 1 -0.000000574 -0.000002108 -0.000000828 39 1 0.000002374 0.000002163 0.000000352 40 1 0.000002048 0.000000763 -0.000000230 41 1 0.000001499 0.000003046 0.000001020 42 1 0.000000745 0.000002367 0.000000937 43 1 -0.000000726 -0.000000521 -0.000000031 44 1 -0.000002632 -0.000001272 0.000000165 45 1 -0.000002216 -0.000000894 0.000000217 46 1 0.000003443 -0.000000204 -0.000001178 47 1 0.000003499 -0.000002283 -0.000002202 48 1 0.000003125 -0.000000765 -0.000001344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004894 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000075 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 19 38 DE= -5.46D-12 DEPred=-1.44D-11 R= 3.78D-01 Trust test= 3.78D-01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00186 0.00300 0.00356 0.00397 0.00695 Eigenvalues --- 0.00984 0.00999 0.01181 0.01379 0.01616 Eigenvalues --- 0.01650 0.01800 0.01889 0.02091 0.02100 Eigenvalues --- 0.02151 0.02161 0.02184 0.02192 0.02197 Eigenvalues --- 0.02209 0.02216 0.02222 0.02234 0.02240 Eigenvalues --- 0.02249 0.02265 0.02271 0.02300 0.02391 Eigenvalues --- 0.02484 0.02543 0.03174 0.03633 0.04506 Eigenvalues --- 0.04864 0.04964 0.05378 0.05568 0.05628 Eigenvalues --- 0.05668 0.05936 0.06519 0.06771 0.07486 Eigenvalues --- 0.07658 0.08253 0.08586 0.09363 0.12705 Eigenvalues --- 0.15255 0.15419 0.15903 0.15930 0.15984 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16014 0.16031 0.16118 0.16734 0.17301 Eigenvalues --- 0.18892 0.19686 0.21041 0.22003 0.22040 Eigenvalues --- 0.22872 0.22956 0.23148 0.23651 0.24132 Eigenvalues --- 0.24538 0.24632 0.24779 0.24964 0.24995 Eigenvalues --- 0.25148 0.25287 0.25933 0.26141 0.27116 Eigenvalues --- 0.28623 0.29112 0.29547 0.30640 0.31935 Eigenvalues --- 0.33267 0.33313 0.34385 0.34562 0.34645 Eigenvalues --- 0.34678 0.34725 0.35001 0.35390 0.35475 Eigenvalues --- 0.35510 0.35515 0.35545 0.35594 0.35650 Eigenvalues --- 0.35782 0.35868 0.36214 0.36347 0.36931 Eigenvalues --- 0.38422 0.39188 0.40071 0.42332 0.42525 Eigenvalues --- 0.42960 0.43674 0.45804 0.46081 0.46585 Eigenvalues --- 0.46917 0.47049 0.47178 0.47283 0.47742 Eigenvalues --- 0.48089 0.48620 0.49923 0.50462 0.52686 Eigenvalues --- 0.52957 0.53768 0.54099 0.56201 0.60179 Eigenvalues --- 0.64946 0.69071 1.29904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.35887040D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86344250D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 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0.00000 2.09327 A59 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 -0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 0.00000 0.00000 -0.00000 -0.00000 2.10524 A67 2.12996 -0.00000 0.00000 0.00000 0.00000 2.12997 A68 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 -0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 -0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 0.00000 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D102 0.02451 0.00000 0.00000 0.00000 0.00000 0.02452 D103 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 0.00000 0.00000 -0.00000 -0.00000 -0.02333 D106 3.10529 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13848 -0.00000 0.00000 0.00000 0.00000 3.13848 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-5.198795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963377 7.933918 6.651610 2 9 0 -2.033478 10.791918 2.892954 3 9 0 2.330416 9.570816 -0.073281 4 8 0 1.107522 8.410808 4.416107 5 7 0 1.140014 11.152587 5.064397 6 7 0 2.168761 10.875867 5.890133 7 7 0 2.738581 12.508475 4.434609 8 7 0 -0.478890 7.355821 6.488328 9 7 0 3.707047 4.241793 12.056742 10 6 0 3.100316 11.713457 5.476481 11 6 0 1.500122 12.121351 4.200889 12 6 0 -0.086687 10.387064 5.130335 13 6 0 -0.047059 9.169778 4.171165 14 6 0 -1.327790 8.298340 4.357733 15 6 0 -1.293652 7.068933 3.440036 16 6 0 -1.457900 7.852531 5.790797 17 6 0 -2.195296 7.250063 8.027562 18 6 0 -0.874487 7.014096 7.766709 19 6 0 2.936109 4.714083 11.333939 20 6 0 0.108859 6.431827 8.698274 21 6 0 -0.140733 6.388265 10.075648 22 6 0 0.780871 5.823545 10.942995 23 6 0 1.975876 5.299613 10.436805 24 6 0 2.241318 5.347065 9.064438 25 6 0 1.310589 5.910847 8.204379 26 6 0 0.048626 9.668731 2.734308 27 6 0 1.163721 9.371488 1.952146 28 6 0 1.248225 9.869678 0.660841 29 6 0 0.260973 10.664969 0.101232 30 6 0 -0.856142 10.968349 0.872978 31 6 0 -0.940071 10.468444 2.161402 32 1 0 4.072612 11.757289 5.945579 33 1 0 0.833822 12.504597 3.439956 34 1 0 1.010883 8.011534 5.298126 35 1 0 -2.196980 8.913831 4.110630 36 1 0 -2.752123 7.041998 8.928887 37 1 0 -1.053429 6.815214 10.477725 38 1 0 0.587711 5.792792 12.009288 39 1 0 3.170564 4.941187 8.680836 40 1 0 1.505638 5.946077 7.138833 41 1 0 1.961078 8.762084 2.357467 42 1 0 0.371485 11.034103 -0.911200 43 1 0 -1.661398 11.585915 0.492853 44 1 0 -0.929894 11.037472 4.890390 45 1 0 -0.180540 10.044648 6.162653 46 1 0 -0.400404 6.477155 3.649332 47 1 0 -2.176719 6.447469 3.604238 48 1 0 -1.274047 7.375124 2.391677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812522 0.000000 3 F 8.713658 5.416015 0.000000 4 O 4.668739 4.225584 4.795382 0.000000 5 N 5.451321 3.862162 5.505887 2.817567 0.000000 6 N 5.964374 5.162261 6.106684 3.061943 1.347863 7 N 7.638979 5.300549 5.396065 4.410393 2.188717 8 N 2.556078 5.210587 7.473494 2.814925 4.366218 9 N 9.345683 12.642498 13.320324 9.083915 10.160788 10 C 7.241148 5.820627 5.998626 4.000389 2.080186 11 C 6.592682 3.995550 5.046102 3.737457 1.346784 12 C 4.075237 2.993288 5.795366 2.416991 1.447470 13 C 4.023043 2.865488 4.881448 1.403242 2.477607 14 C 2.840743 2.976828 5.885198 2.438607 3.838770 15 C 3.721612 3.835004 5.633532 2.918729 5.023695 16 C 1.736112 4.167587 7.189663 2.963586 4.262298 17 C 1.717803 6.239800 9.565124 5.029766 5.927422 18 C 2.540271 6.274447 8.847241 4.135904 5.337398 19 C 8.191182 11.527666 12.412871 8.053937 9.164466 20 C 3.985441 7.569791 9.577512 4.821893 6.045984 21 C 4.698978 8.635145 10.919522 6.138340 7.032191 22 C 6.073635 9.869571 11.738886 7.028577 7.942643 23 C 6.757476 10.156280 11.350365 6.832451 7.988663 24 C 6.293043 9.274024 10.067070 5.681461 7.135635 25 C 4.977017 7.951030 9.107967 4.543353 6.112645 26 C 5.237079 2.371049 3.619214 2.352037 2.970231 27 C 6.417516 3.622820 2.345904 2.645215 3.585942 28 C 7.574567 4.074608 1.341414 4.031143 4.587904 29 C 7.795033 3.615845 2.347386 4.941258 5.063941 30 C 6.858630 2.344686 3.605920 4.790695 4.646136 31 C 5.538914 1.354749 4.061481 3.675622 3.636233 32 H 8.038768 6.894549 6.636459 4.725461 3.121263 33 H 6.754596 3.384360 4.815568 4.217451 2.135532 34 H 4.199129 4.773208 5.746698 0.972994 3.152383 35 H 2.829165 2.244254 6.199520 3.356498 4.130040 36 H 2.454819 7.142186 10.642656 6.093905 6.854192 37 H 4.420244 8.619943 11.417857 6.630147 7.275171 38 H 6.774907 10.722380 12.778848 8.048641 8.789992 39 H 7.120353 9.737180 9.938504 5.872165 7.468819 40 H 4.915383 7.350851 8.113789 3.694135 5.616468 41 H 6.586030 4.512589 2.588241 2.256092 3.703528 42 H 8.827715 4.507116 2.584711 5.983613 6.025980 43 H 7.277536 2.555262 4.507296 5.756748 5.379098 44 H 4.107189 2.295200 6.117085 3.357882 2.080396 45 H 3.526817 3.831804 6.739161 2.716424 2.043908 46 H 4.207691 4.675064 5.557514 2.569203 5.122008 47 H 3.480638 4.404620 6.602553 3.911531 5.938932 48 H 4.616613 3.535887 4.887662 3.292845 5.219229 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445066 6.412466 0.000000 9 N 9.187182 11.285958 7.630627 0.000000 10 C 1.319265 1.359560 5.729183 9.974654 0.000000 11 C 2.202693 1.318435 5.644390 11.343385 2.086656 12 C 2.429664 3.600911 3.344608 10.006592 3.469312 13 C 3.282598 4.356155 2.974250 10.027994 4.252073 14 C 4.606274 5.853761 2.479598 10.053850 5.702872 15 C 5.699476 6.843734 3.168316 10.356029 6.710117 16 C 4.722616 6.413074 1.300666 8.886854 5.981880 17 C 6.063006 8.056261 2.307916 7.753814 7.380610 18 C 5.262715 7.371930 1.381135 6.861523 6.567207 19 C 8.257809 10.411162 6.490064 1.157518 9.128418 20 C 5.646091 7.875273 2.466389 5.387255 6.872000 21 C 6.556742 8.807311 3.730868 4.830889 7.746896 22 C 7.278984 9.533100 4.876364 3.507831 8.363831 23 C 7.197502 9.411470 5.083733 2.596176 8.185755 24 C 6.375667 8.542153 4.250997 3.510537 7.358142 25 C 5.544693 7.731690 2.869672 4.834196 6.656939 26 C 3.988908 4.265094 4.440776 11.390499 4.584019 27 C 4.333705 4.299244 5.228578 11.614005 4.653618 28 C 5.404193 4.840014 6.577385 12.945479 5.479065 29 C 6.098813 5.321205 7.231380 14.002387 6.168833 30 C 5.859218 5.289541 6.687663 13.825550 6.115635 31 C 4.871783 4.781389 5.350085 12.581123 5.372573 32 H 2.098721 2.151035 6.354814 9.693432 1.080432 33 H 3.230819 2.148827 6.125821 12.279184 3.148068 34 H 3.145720 4.894188 2.016423 8.195068 4.254618 35 H 5.106458 6.114425 3.321547 10.946514 6.145307 36 H 6.938852 8.957049 3.349985 7.703603 8.245767 37 H 6.922240 9.127530 4.066650 5.637191 8.139952 38 H 8.110575 10.349029 5.836240 3.483978 9.167608 39 H 6.634158 8.687974 4.894493 3.489084 7.492427 40 H 5.128530 7.204030 2.519699 5.651249 6.210402 41 H 4.122007 4.353674 4.999503 10.842388 4.442603 42 H 7.036574 6.029477 8.306980 15.014292 6.979291 43 H 6.656194 5.978995 7.432210 14.713254 6.893964 44 H 3.259949 3.978605 4.038733 10.910503 4.128324 45 H 2.506872 4.192595 2.724861 9.139296 3.744299 46 H 5.565112 6.844466 2.972896 9.620423 6.558383 47 H 6.612051 7.847642 3.467810 10.532261 7.686548 48 H 6.028874 6.828327 4.173152 11.315588 6.890008 11 12 13 14 15 11 C 0.000000 12 C 2.527763 0.000000 13 C 3.332632 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823315 3.914571 2.549920 1.534528 0.000000 16 C 5.431439 2.956399 2.519687 1.506435 2.483361 17 C 7.213112 4.762450 4.813733 3.913961 4.678799 18 C 6.666176 4.352932 4.273119 3.670951 4.347276 19 C 10.383163 8.933348 8.947504 8.927215 9.260124 20 C 7.384631 5.330321 5.292958 4.938433 5.479235 21 C 8.370990 6.359987 6.527519 6.144268 6.769334 22 C 9.253954 7.440792 7.598712 7.344163 7.883466 23 C 9.254680 7.635113 7.637322 7.540669 7.923073 24 C 8.372242 6.804290 6.617698 6.603153 6.862561 25 C 7.391497 5.607018 5.360099 5.240024 5.551775 26 C 3.205160 2.505046 1.524030 2.531403 3.009769 27 C 3.568159 3.563116 2.535886 3.625758 3.681610 28 C 4.203026 4.693192 3.806572 4.771998 4.693531 29 C 4.523686 5.048760 4.346819 5.122783 5.147421 30 C 4.237498 4.365208 3.842852 4.415306 4.688992 31 C 3.584153 3.090219 2.554047 3.111841 3.649192 32 H 3.129567 4.454426 5.178364 6.606810 7.553491 33 H 1.081597 2.861585 3.525853 4.817415 5.837173 34 H 4.281808 2.622204 1.931530 2.536925 3.106747 35 H 4.895396 2.768312 2.165949 1.093334 2.160867 36 H 8.138512 5.720403 5.872030 4.950006 5.679379 37 H 8.606647 6.502867 6.806574 6.303113 7.046357 38 H 10.092287 8.299527 8.558221 8.276062 8.865673 39 H 8.626416 7.271404 6.969305 7.084835 7.205728 40 H 6.838535 5.127566 4.648674 4.614756 4.772623 41 H 3.859452 3.810866 2.736481 3.877213 3.825178 42 H 5.346904 6.093334 5.429671 6.175241 6.117884 43 H 4.902187 5.042142 4.687621 5.084953 5.405946 44 H 2.748669 1.091605 2.187456 2.818668 4.240890 45 H 3.314490 1.091668 2.179275 2.761070 4.184082 46 H 5.981068 4.192753 2.765390 2.163006 1.091741 47 H 6.787348 4.713557 3.502546 2.171212 1.092239 48 H 5.787568 4.240502 2.809424 2.172693 1.092333 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224314 1.366843 0.000000 19 C 7.738448 6.610192 5.704018 0.000000 20 C 3.595352 2.535448 1.474388 4.229742 0.000000 21 C 4.715819 3.026315 2.502250 3.721980 1.400482 22 C 5.972773 4.403666 3.774442 2.455360 2.420822 23 C 6.316138 5.196863 4.265376 1.438659 2.791084 24 C 5.538799 4.937617 3.764483 2.456427 2.420365 25 C 4.154522 3.757127 2.486619 3.724070 1.399825 26 C 3.861390 6.237281 5.764052 10.336331 6.786020 27 C 4.890334 7.259071 6.597024 10.623126 7.434015 28 C 6.140720 8.543347 7.946925 11.972640 8.815741 29 C 6.575370 8.973380 8.566078 12.990115 9.583933 30 C 5.852810 8.173558 7.947326 12.764353 9.096512 31 C 4.503739 6.807746 6.584550 11.500995 7.754046 32 H 6.771829 7.996025 7.091417 8.940515 7.186739 33 H 5.693872 7.604723 7.196161 11.288343 8.065607 34 H 2.522478 4.278929 3.262423 7.142178 3.856180 35 H 2.120273 4.255641 4.327227 9.806256 5.702956 36 H 3.489925 1.079692 2.208382 6.599957 2.934400 37 H 4.817356 2.737929 2.724184 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405948 39 H 6.184733 5.877936 4.636272 2.673107 3.405342 40 H 3.772841 4.023324 2.683261 4.600322 2.149140 41 H 4.929955 7.191080 6.352621 9.895152 7.004759 42 H 7.641062 10.040358 9.644637 14.016539 10.657951 43 H 6.484426 8.709563 8.627267 13.634085 9.850247 44 H 3.351623 5.078145 4.946093 9.820924 6.065555 45 H 2.564235 3.917502 3.498400 8.054229 4.423302 46 H 2.756053 4.794572 4.179217 8.561186 5.074763 47 H 2.696654 4.495587 4.398073 9.428356 5.583307 48 H 3.437403 5.712051 5.401940 10.235750 6.524983 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789410 2.426709 1.398608 0.000000 25 C 2.415763 2.790742 2.408306 1.387014 0.000000 26 C 8.043170 9.094184 9.062668 7.972154 6.755437 27 C 8.751713 9.673150 9.446121 8.242686 7.147588 28 C 10.133509 11.059489 10.815934 9.594826 8.519460 29 C 10.860043 11.885012 11.770812 10.608531 9.453273 30 C 10.304276 11.426026 11.472650 10.406398 9.166379 31 C 8.939916 10.082317 10.183412 9.165243 7.896502 32 H 7.977228 8.427280 8.140577 7.360156 6.849222 33 H 9.076987 10.046634 10.108016 9.211195 8.148901 34 H 5.175513 6.058444 5.889970 4.774774 3.598474 35 H 6.796180 8.068375 8.396177 7.547219 6.170878 36 H 2.926052 4.245386 5.259628 5.275000 4.279024 37 H 1.084880 2.136478 3.387537 3.874042 3.402141 38 H 2.150392 1.084083 2.154745 3.406645 3.874767 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395725 3.874526 3.393473 2.146624 1.083823 41 H 8.344036 9.150912 8.790030 7.531557 6.537513 42 H 11.939724 12.955287 12.815447 11.634089 10.498736 43 H 11.007177 12.180930 12.313795 11.297190 10.025305 44 H 7.008909 8.169809 8.492894 7.736924 6.502660 45 H 5.355581 6.449317 6.740465 6.029348 4.845660 46 H 6.432174 7.417556 7.287187 6.130185 4.898638 47 H 6.784386 7.936874 8.077474 7.109411 5.797464 48 H 7.829540 8.930572 8.921537 7.810029 6.527783 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392787 1.384552 32 H 5.555791 5.486456 6.282412 7.062447 7.116624 33 H 3.025989 3.484076 3.852013 3.854798 3.435900 34 H 3.200844 3.615026 5.001344 5.883094 5.640078 35 H 2.739869 4.020300 4.968311 5.018295 4.062177 36 H 7.288122 8.332782 9.610365 10.006605 9.160166 37 H 8.325719 9.172556 10.535585 11.145397 10.466070 38 H 10.066716 10.690414 12.076610 12.870380 12.364810 39 H 8.213243 8.302424 9.607587 10.716203 10.653811 40 H 5.948183 6.225116 7.577947 8.564168 8.370315 41 H 2.149766 1.082329 2.147897 3.406160 3.874022 42 H 3.906175 3.404509 2.143799 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734894 3.973915 4.898676 4.949036 4.018683 45 H 3.456498 4.470855 5.686995 6.109056 5.412054 46 H 3.350382 3.701904 4.812304 5.528492 5.299686 47 H 4.010669 4.736859 5.666157 6.000058 5.444453 48 H 2.669737 3.181410 3.947208 4.292495 3.923310 31 32 33 34 35 31 C 0.000000 32 H 6.411561 0.000000 33 H 2.987862 4.162497 0.000000 34 H 4.436403 4.880990 4.865364 0.000000 35 H 2.792156 7.124611 4.746490 3.537608 0.000000 36 H 7.798905 8.815390 8.533895 5.318142 5.198802 37 H 9.084062 8.440423 9.244512 5.702702 6.800868 38 H 11.008030 9.191753 10.887716 7.081072 8.937796 39 H 9.484246 7.399633 9.493807 5.053116 8.091922 40 H 7.155985 6.464008 7.559578 2.810534 5.629117 41 H 3.371465 5.128780 4.055724 3.180200 4.515092 42 H 3.388367 7.825392 4.616131 6.935451 6.025890 43 H 2.133801 7.914573 3.969322 6.558043 4.529370 44 H 2.787700 5.163006 2.714206 3.617895 2.592949 45 H 4.094692 4.590160 3.807015 2.510069 3.091209 46 H 4.293667 7.291121 6.156072 2.657927 3.062331 47 H 4.447395 8.528201 6.766029 3.934001 2.517893 48 H 3.119808 7.773054 5.643891 3.751449 2.484798 36 37 38 39 40 36 H 0.000000 37 H 2.309955 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289130 4.958115 4.298250 0.000000 40 H 4.746984 4.295628 4.958570 2.481845 0.000000 41 H 8.267800 8.877846 10.191196 7.486461 5.567655 42 H 11.068927 12.228533 13.944788 11.703231 9.590482 43 H 9.643833 11.082729 13.086139 11.599281 9.273993 44 H 5.966053 7.004358 8.971539 8.267160 6.075329 45 H 4.825038 5.459947 7.269913 6.604276 4.538106 46 H 5.807179 6.867873 8.445921 6.358226 4.011441 47 H 5.388547 6.974371 8.872178 7.525568 5.128792 48 H 6.710498 8.108412 9.923122 8.076641 5.683688 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957130 2.531497 0.000000 44 H 4.466633 5.945759 4.491572 0.000000 45 H 4.550928 7.164018 6.059297 1.779293 0.000000 46 H 3.530781 6.493077 6.136196 4.755742 4.369454 47 H 4.902371 6.922408 6.029088 4.927158 4.844576 48 H 3.520066 5.196625 4.635336 4.446887 4.747881 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367491 0.0722983 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1223719962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000067 -0.000029 0.000027 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2965 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3267 2984. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000273 -0.000004225 -0.000001993 2 9 -0.000001198 -0.000001868 -0.000000335 3 9 0.000001833 0.000004369 0.000001628 4 8 0.000000848 0.000000980 0.000000792 5 7 -0.000003399 0.000001467 0.000001622 6 7 -0.000002706 0.000001733 0.000002015 7 7 -0.000004289 0.000003312 0.000003120 8 7 0.000001180 -0.000001416 -0.000001072 9 7 0.000001233 0.000001454 0.000000432 10 6 -0.000003608 0.000003339 0.000002451 11 6 -0.000003488 0.000001448 0.000001580 12 6 -0.000001465 -0.000000231 0.000000378 13 6 -0.000000212 -0.000000265 0.000000473 14 6 0.000001224 -0.000001379 -0.000001026 15 6 0.000002590 -0.000001274 -0.000001605 16 6 0.000000139 -0.000002073 -0.000001093 17 6 -0.000000222 -0.000003876 -0.000001633 18 6 0.000000353 -0.000002092 -0.000001629 19 6 0.000000761 0.000001227 -0.000000269 20 6 0.000000344 -0.000001361 -0.000000824 21 6 -0.000000165 -0.000002175 -0.000000670 22 6 -0.000000229 -0.000001381 -0.000000770 23 6 0.000001210 -0.000000119 0.000000137 24 6 0.000001434 0.000001113 -0.000000401 25 6 0.000002121 -0.000000216 -0.000000490 26 6 0.000000295 0.000000881 -0.000000062 27 6 0.000001035 0.000002181 0.000000935 28 6 0.000001351 0.000002851 0.000000640 29 6 0.000000517 0.000001920 0.000000785 30 6 -0.000000186 0.000000234 0.000000262 31 6 -0.000000302 -0.000000407 -0.000000359 32 1 -0.000004108 0.000004176 0.000003430 33 1 -0.000003394 0.000001476 0.000001792 34 1 0.000000779 0.000000989 0.000000049 35 1 0.000000287 -0.000002576 -0.000001329 36 1 -0.000000307 -0.000005005 -0.000002273 37 1 -0.000000911 -0.000003453 -0.000001392 38 1 -0.000000657 -0.000002066 -0.000000825 39 1 0.000002406 0.000002112 0.000000275 40 1 0.000002071 0.000000754 -0.000000284 41 1 0.000001444 0.000003094 0.000001049 42 1 0.000000777 0.000002354 0.000000924 43 1 -0.000000799 -0.000000532 0.000000018 44 1 -0.000002678 -0.000001390 0.000000123 45 1 -0.000002519 -0.000000882 0.000000262 46 1 0.000003515 -0.000000186 -0.000001118 47 1 0.000003629 -0.000002178 -0.000002256 48 1 0.000003192 -0.000000839 -0.000001461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005005 RMS 0.000001861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000131 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 39 DE= 7.73D-12 DEPred=-5.20D-11 R=-1.49D-01 Trust test=-1.49D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00170 0.00263 0.00361 0.00534 0.00691 Eigenvalues --- 0.00858 0.00990 0.01161 0.01337 0.01621 Eigenvalues --- 0.01682 0.01800 0.01891 0.02091 0.02101 Eigenvalues --- 0.02151 0.02160 0.02188 0.02192 0.02198 Eigenvalues --- 0.02209 0.02217 0.02222 0.02234 0.02241 Eigenvalues --- 0.02252 0.02265 0.02270 0.02298 0.02407 Eigenvalues --- 0.02485 0.02559 0.03191 0.03651 0.04551 Eigenvalues --- 0.04818 0.05016 0.05436 0.05555 0.05664 Eigenvalues --- 0.05677 0.05888 0.06538 0.06891 0.07379 Eigenvalues --- 0.07858 0.08254 0.08530 0.09496 0.12726 Eigenvalues --- 0.14728 0.15418 0.15900 0.15929 0.15985 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16020 0.16029 0.16146 0.16782 0.17277 Eigenvalues --- 0.18919 0.19767 0.21082 0.21963 0.22027 Eigenvalues --- 0.22766 0.22926 0.23298 0.23669 0.24107 Eigenvalues --- 0.24591 0.24774 0.24858 0.24969 0.24995 Eigenvalues --- 0.25122 0.25466 0.25955 0.26307 0.27070 Eigenvalues --- 0.28767 0.29115 0.29536 0.30579 0.31866 Eigenvalues --- 0.33231 0.33787 0.34342 0.34562 0.34626 Eigenvalues --- 0.34689 0.34724 0.35000 0.35396 0.35488 Eigenvalues --- 0.35512 0.35543 0.35551 0.35580 0.35646 Eigenvalues --- 0.35761 0.35863 0.36170 0.36348 0.37296 Eigenvalues --- 0.38965 0.39225 0.40176 0.42332 0.42529 Eigenvalues --- 0.43069 0.43538 0.45803 0.46030 0.46559 Eigenvalues --- 0.46909 0.47079 0.47230 0.47625 0.47734 Eigenvalues --- 0.48066 0.49540 0.49948 0.50857 0.52370 Eigenvalues --- 0.53153 0.53773 0.54153 0.56145 0.60062 Eigenvalues --- 0.64827 0.68059 1.29938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.94978897D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65617 0.34383 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 -0.00000 -0.00000 0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62108 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 -0.00000 -0.00000 1.91388 A4 2.10638 0.00000 0.00000 0.00000 0.00000 2.10638 A5 2.26040 -0.00000 -0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 -0.00000 -0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85649 A18 1.93007 -0.00000 -0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 -0.00000 -0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 0.00000 -0.00000 0.00000 0.00000 1.90483 A26 1.92530 -0.00000 -0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 0.00000 -0.00000 0.00000 0.00000 1.93659 A28 1.92829 -0.00000 -0.00000 0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 -0.00000 0.00000 -0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 -0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 -0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 -0.00000 -0.00000 -0.00000 -0.00000 1.89784 A38 1.89471 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16298 -0.00000 -0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 -0.00000 -0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 -0.00000 -0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 0.00000 2.11160 A49 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10563 -0.00000 -0.00000 -0.00000 -0.00000 2.10563 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 -0.00000 -0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 -0.00000 -0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 -0.00000 -0.00000 0.00000 0.00000 2.08849 A61 2.09112 0.00000 -0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 -0.00000 -0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 0.00000 -0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10524 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12997 -0.00000 -0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 -0.00000 -0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 -0.00000 -0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 0.00000 -0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 0.00000 0.00000 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-3.03979 0.00000 0.00001 -0.00000 0.00000 -3.03979 D8 0.00774 0.00000 0.00000 0.00000 0.00000 0.00775 D9 3.08010 0.00000 -0.00000 -0.00001 -0.00001 3.08009 D10 -0.00968 -0.00000 -0.00000 -0.00000 -0.00000 -0.00969 D11 3.13774 0.00000 0.00000 0.00000 0.00000 3.13775 D12 -3.07409 -0.00000 0.00000 0.00001 0.00001 -3.07408 D13 0.07334 0.00000 0.00000 0.00001 0.00002 0.07336 D14 -1.58557 0.00000 0.00001 0.00001 0.00002 -1.58556 D15 2.55986 0.00000 0.00001 0.00002 0.00002 2.55988 D16 0.50547 0.00000 0.00001 0.00002 0.00002 0.50550 D17 1.47147 -0.00000 0.00000 0.00000 0.00001 1.47148 D18 -0.66628 0.00000 0.00000 0.00000 0.00001 -0.66627 D19 -2.72066 0.00000 0.00000 0.00000 0.00001 -2.72066 D20 -0.00359 0.00000 -0.00000 -0.00000 -0.00000 -0.00359 D21 3.13136 -0.00000 -0.00000 -0.00000 -0.00000 3.13136 D22 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D23 -3.13679 -0.00000 -0.00000 0.00000 0.00000 -3.13679 D24 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D25 -3.14086 -0.00000 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-0.00000 -0.00000 -0.01264 D80 3.10867 0.00000 -0.00000 -0.00000 -0.00000 3.10867 D81 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D82 0.00448 0.00000 0.00000 0.00000 0.00000 0.00449 D83 0.00927 0.00000 0.00000 0.00000 0.00000 0.00927 D84 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D85 0.00698 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D87 -3.11452 -0.00000 -0.00000 0.00000 -0.00000 -3.11452 D88 0.01723 -0.00000 -0.00000 0.00000 0.00000 0.01723 D89 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D90 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D91 0.00833 0.00000 0.00000 0.00000 0.00000 0.00833 D92 -3.12969 -0.00000 0.00000 -0.00000 0.00000 -3.12969 D93 3.13972 -0.00000 -0.00000 -0.00000 -0.00000 3.13972 D94 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D95 -0.00546 -0.00000 -0.00000 -0.00000 -0.00000 -0.00546 D96 3.13890 0.00000 -0.00000 0.00000 0.00000 3.13890 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13493 D99 3.13849 -0.00000 -0.00000 -0.00000 -0.00000 3.13849 D100 0.00387 -0.00000 -0.00000 -0.00000 -0.00000 0.00387 D101 -3.10763 -0.00000 -0.00000 -0.00000 -0.00000 -3.10764 D102 0.02452 -0.00000 -0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02333 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 0.00000 -0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 -0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D116 3.13848 -0.00000 -0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.292497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963361 7.933958 6.651626 2 9 0 -2.033481 10.791903 2.892942 3 9 0 2.330425 9.570809 -0.073278 4 8 0 1.107534 8.410830 4.416122 5 7 0 1.139995 11.152616 5.064396 6 7 0 2.168749 10.875899 5.890125 7 7 0 2.738552 12.508514 4.434602 8 7 0 -0.478883 7.355824 6.488332 9 7 0 3.707023 4.241718 12.056723 10 6 0 3.100297 11.713495 5.476470 11 6 0 1.500094 12.121383 4.200887 12 6 0 -0.086697 10.387081 5.130330 13 6 0 -0.047053 9.169788 4.171170 14 6 0 -1.327778 8.298341 4.357738 15 6 0 -1.293624 7.068926 3.440052 16 6 0 -1.457891 7.852544 5.790805 17 6 0 -2.195283 7.250099 8.027577 18 6 0 -0.874479 7.014110 7.766717 19 6 0 2.936091 4.714026 11.333925 20 6 0 0.108861 6.431827 8.698277 21 6 0 -0.140720 6.388278 10.075653 22 6 0 0.780877 5.823540 10.942995 23 6 0 1.975865 5.299576 10.436798 24 6 0 2.241298 5.347016 9.064428 25 6 0 1.310576 5.910815 8.204374 26 6 0 0.048632 9.668732 2.734308 27 6 0 1.163731 9.371491 1.952151 28 6 0 1.248231 9.869669 0.660841 29 6 0 0.260973 10.664947 0.101223 30 6 0 -0.856145 10.968325 0.872965 31 6 0 -0.940071 10.468431 2.161393 32 1 0 4.072595 11.757332 5.945564 33 1 0 0.833789 12.504630 3.439959 34 1 0 1.010893 8.011558 5.298141 35 1 0 -2.196971 8.913822 4.110624 36 1 0 -2.752108 7.042043 8.928905 37 1 0 -1.053402 6.815252 10.477736 38 1 0 0.587726 5.792796 12.009290 39 1 0 3.170532 4.941114 8.680821 40 1 0 1.505616 5.946035 7.138826 41 1 0 1.961093 8.762098 2.357478 42 1 0 0.371484 11.034072 -0.911212 43 1 0 -1.661407 11.585880 0.492835 44 1 0 -0.929910 11.037478 4.890374 45 1 0 -0.180558 10.044671 6.162650 46 1 0 -0.400375 6.477154 3.649364 47 1 0 -2.176689 6.447459 3.604249 48 1 0 -1.274008 7.375106 2.391690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812507 0.000000 3 F 8.713655 5.416014 0.000000 4 O 4.668733 4.225584 4.795385 0.000000 5 N 5.451293 3.862159 5.505899 2.817571 0.000000 6 N 5.964348 5.162257 6.106683 3.061932 1.347864 7 N 7.638950 5.300544 5.396078 4.410394 2.188717 8 N 2.556078 5.210589 7.473493 2.814927 4.366233 9 N 9.345680 12.642515 13.320328 9.083921 10.160846 10 C 7.241122 5.820621 5.998625 4.000380 2.080186 11 C 6.592654 3.995546 5.046123 3.737464 1.346784 12 C 4.075211 2.993285 5.795371 2.416992 1.447469 13 C 4.023033 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885195 2.438607 3.838769 15 C 3.721628 3.835006 5.633527 2.918728 5.023696 16 C 1.736111 4.167582 7.189662 2.963586 4.262295 17 C 1.717803 6.239793 9.565123 5.029762 5.927407 18 C 2.540270 6.274446 8.847239 4.135903 5.337404 19 C 8.191179 11.527680 12.412874 8.053942 9.164519 20 C 3.985440 7.569796 9.577512 4.821894 6.046006 21 C 4.698978 8.635148 10.919517 6.138334 7.032201 22 C 6.073634 9.869579 11.738884 7.028574 7.942667 23 C 6.757474 10.156292 11.350367 6.832455 7.988708 24 C 6.293041 9.274037 10.067077 5.681472 7.135693 25 C 4.977015 7.951040 9.107973 4.543364 6.112695 26 C 5.237072 2.371049 3.619213 2.352039 2.970234 27 C 6.417512 3.622820 2.345904 2.645218 3.585950 28 C 7.574563 4.074608 1.341414 4.031147 4.587915 29 C 7.795025 3.615845 2.347386 4.941261 5.063950 30 C 6.858620 2.344686 3.605920 4.790697 4.646141 31 C 5.538903 1.354749 4.061480 3.675623 3.636235 32 H 8.038743 6.894543 6.636452 4.725448 3.121263 33 H 6.754569 3.384361 4.815606 4.217468 2.135533 34 H 4.199124 4.773208 5.746701 0.972994 3.152388 35 H 2.829166 2.244251 6.199515 3.356499 4.130039 36 H 2.454820 7.142179 10.642655 6.093901 6.854175 37 H 4.420245 8.619942 11.417849 6.630134 7.275161 38 H 6.774906 10.722387 12.778843 8.048634 8.790008 39 H 7.120350 9.737197 9.938515 5.872184 7.468894 40 H 4.915380 7.350862 8.113799 3.694158 5.616532 41 H 6.586028 4.512588 2.588241 2.256095 3.703537 42 H 8.827708 4.507116 2.584710 5.983616 6.025990 43 H 7.277522 2.555261 4.507296 5.756749 5.379102 44 H 4.107161 2.295193 6.117086 3.357882 2.080395 45 H 3.526783 3.831797 6.739168 2.716428 2.043910 46 H 4.207701 4.675068 5.557520 2.569203 5.122011 47 H 3.480666 4.404617 6.602545 3.911531 5.938933 48 H 4.616631 3.535895 4.887649 3.292839 5.219229 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445079 6.412480 0.000000 9 N 9.187251 11.286035 7.630625 0.000000 10 C 1.319266 1.359559 5.729197 9.974733 0.000000 11 C 2.202693 1.318435 5.644405 11.343448 2.086656 12 C 2.429664 3.600909 3.344622 10.006633 3.469312 13 C 3.282590 4.356154 2.974254 10.028006 4.252066 14 C 4.606269 5.853759 2.479596 10.053844 5.702866 15 C 5.699467 6.843733 3.168301 10.355993 6.710109 16 C 4.722611 6.413070 1.300666 8.886851 5.981875 17 C 6.062994 8.056247 2.307917 7.753812 7.380598 18 C 5.262722 7.371937 1.381134 6.861521 6.567214 19 C 8.257871 10.411230 6.490062 1.157518 9.128489 20 C 5.646116 7.875298 2.466388 5.387253 6.872027 21 C 6.556754 8.807323 3.730867 4.830889 7.746910 22 C 7.279012 9.533129 4.876363 3.507831 8.363862 23 C 7.197556 9.411526 5.083731 2.596176 8.185815 24 C 6.375736 8.542224 4.250995 3.510536 7.358218 25 C 5.544751 7.731748 2.869671 4.834194 6.657001 26 C 3.988900 4.265094 4.440778 11.390510 4.584012 27 C 4.333699 4.299249 5.228579 11.614012 4.653611 28 C 5.404190 4.840024 6.577386 12.945487 5.479063 29 C 6.098812 5.321214 7.231380 14.002397 6.168833 30 C 5.859217 5.289545 6.687663 13.825563 6.115633 31 C 4.871779 4.781389 5.350086 12.581136 5.372569 32 H 2.098721 2.151035 6.354826 9.693521 1.080432 33 H 3.230820 2.148826 6.125838 12.279244 3.148068 34 H 3.145715 4.894192 2.016426 8.195074 4.254615 35 H 5.106455 6.114422 3.321548 10.946515 6.145304 36 H 6.938837 8.957031 3.349986 7.703599 8.245752 37 H 6.922231 9.127519 4.066649 5.637191 8.139943 38 H 8.110595 10.349049 5.836239 3.483979 9.167630 39 H 6.634246 8.688067 4.894492 3.489082 7.492526 40 H 5.128602 7.204102 2.519699 5.651247 6.210478 41 H 4.121999 4.353679 4.999504 10.842392 4.442594 42 H 7.036574 6.029488 8.306979 15.014302 6.979292 43 H 6.656193 5.978998 7.432209 14.713268 6.893963 44 H 3.259953 3.978603 4.038746 10.910548 4.128326 45 H 2.506881 4.192598 2.724879 9.139346 3.744307 46 H 5.565102 6.844469 2.972871 9.620373 6.558375 47 H 6.612045 7.847640 3.467796 10.532220 7.686542 48 H 6.028861 6.828323 4.173137 11.315549 6.889995 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332635 1.550278 0.000000 14 C 4.757847 2.549512 1.560283 0.000000 15 C 5.823319 3.914571 2.549920 1.534528 0.000000 16 C 5.431436 2.956396 2.519686 1.506435 2.483361 17 C 7.213097 4.762439 4.813728 3.913962 4.678804 18 C 6.666181 4.352937 4.273119 3.670949 4.347266 19 C 10.383220 8.933386 8.947515 8.927210 9.260091 20 C 7.384653 5.330340 5.292962 4.938430 5.479215 21 C 8.371000 6.359996 6.527518 6.144266 6.769319 22 C 9.253979 7.440810 7.598715 7.344160 7.883445 23 C 9.254728 7.635147 7.637332 7.540665 7.923044 24 C 8.372303 6.804332 6.617712 6.603148 6.862526 25 C 7.391548 5.607056 5.360112 5.240020 5.551743 26 C 3.205166 2.505047 1.524031 2.531403 3.009770 27 C 3.568173 3.563119 2.535887 3.625757 3.681609 28 C 4.203044 4.693196 3.806574 4.771996 4.693528 29 C 4.523701 5.048763 4.346820 5.122780 5.147418 30 C 4.237507 4.365210 3.842853 4.415302 4.688990 31 C 3.584158 3.090219 2.554047 3.111838 3.649192 32 H 3.129568 4.454425 5.178354 6.606802 7.553479 33 H 1.081597 2.861585 3.525865 4.817422 5.837188 34 H 4.281816 2.622208 1.931531 2.536925 3.106743 35 H 4.895394 2.768311 2.165949 1.093334 2.160867 36 H 8.138493 5.720390 5.872024 4.950007 5.679385 37 H 8.606637 6.502863 6.806567 6.303111 7.046351 38 H 10.092304 8.299541 8.558221 8.276060 8.865655 39 H 8.626496 7.271456 6.969325 7.084830 7.205687 40 H 6.838599 5.127612 4.648693 4.614750 4.772584 41 H 3.859465 3.810869 2.736482 3.877213 3.825176 42 H 5.346921 6.093338 5.429672 6.175237 6.117881 43 H 4.902194 5.042142 4.687621 5.084948 5.405943 44 H 2.748665 1.091605 2.187454 2.818664 4.240887 45 H 3.314490 1.091668 2.179275 2.761066 4.184079 46 H 5.981076 4.192753 2.765392 2.163005 1.091741 47 H 6.787350 4.713555 3.502545 2.171212 1.092239 48 H 5.787571 4.240501 2.809422 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721980 1.400482 22 C 5.972772 4.403665 3.774441 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861389 6.237278 5.764051 10.336340 6.786023 27 C 4.890334 7.259069 6.597024 10.623131 7.434016 28 C 6.140719 8.543345 7.946924 11.972646 8.815742 29 C 6.575367 8.973376 8.566076 12.990124 9.583934 30 C 5.852806 8.173553 7.947324 12.764364 9.096514 31 C 4.503736 6.807740 6.584549 11.501006 7.754050 32 H 6.771823 7.996012 7.091424 8.940594 7.186767 33 H 5.693872 7.604710 7.196167 11.288396 8.065630 34 H 2.522479 4.278926 3.262422 7.142183 3.856182 35 H 2.120274 4.255643 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737931 2.724185 4.589582 2.159709 38 H 6.862701 5.071776 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772838 4.023321 2.683260 4.600321 2.149140 41 H 4.929956 7.191079 6.352621 9.895156 7.004760 42 H 7.641058 10.040354 9.644635 14.016547 10.657952 43 H 6.484420 8.709555 8.627265 13.634097 9.850249 44 H 3.351618 5.078134 4.946100 9.820965 6.065575 45 H 2.564228 3.917486 3.498407 8.054275 4.423326 46 H 2.756048 4.794568 4.179197 8.561139 5.074732 47 H 2.696657 4.495598 4.398065 9.428319 5.583288 48 H 3.437403 5.712057 5.401931 10.235714 6.524963 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043170 9.094187 9.062676 7.972166 6.755447 27 C 8.751711 9.673149 9.446125 8.242696 7.147597 28 C 10.133507 11.059489 10.815939 9.594835 8.519467 29 C 10.860042 11.885014 11.770819 10.608540 9.453280 30 C 10.304277 11.426030 11.472659 10.406408 9.166387 31 C 8.939917 10.082322 10.183421 9.165255 7.896512 32 H 7.977242 8.427313 8.140642 7.360238 6.849287 33 H 9.076997 10.046657 10.108061 9.211253 8.148950 34 H 5.175506 6.058441 5.889975 4.774787 3.598488 35 H 6.796184 8.068378 8.396179 7.547219 6.170878 36 H 2.926053 4.245385 5.259626 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344032 9.150909 8.790033 7.531565 6.537521 42 H 11.939722 12.955288 12.815453 11.634097 10.498742 43 H 11.007178 12.180935 12.313804 11.297200 10.025312 44 H 7.008923 8.169833 8.492930 7.736966 6.502695 45 H 5.355594 6.449341 6.740506 6.029400 4.845708 46 H 6.432147 7.417521 7.287144 6.130136 4.898593 47 H 6.784375 7.936855 8.077442 7.109369 5.797426 48 H 7.829525 8.930551 8.921505 7.809991 6.527750 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555780 5.486445 6.282404 7.062443 7.116620 33 H 3.026009 3.484106 3.852049 3.854830 3.435923 34 H 3.200846 3.615028 5.001347 5.883096 5.640079 35 H 2.739867 4.020297 4.968306 5.018289 4.062171 36 H 7.288119 8.332780 9.610363 10.006601 9.160160 37 H 8.325713 9.172548 10.535578 11.145392 10.466066 38 H 10.066717 10.690411 12.076608 12.870380 12.364813 39 H 8.213260 8.302439 9.607600 10.716217 10.653826 40 H 5.948197 6.225129 7.577958 8.564177 8.370324 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734891 3.973915 4.898676 4.949035 4.018681 45 H 3.456499 4.470860 5.687001 6.109059 5.412054 46 H 3.350388 3.701911 4.812311 5.528498 5.299691 47 H 4.010667 4.736855 5.666150 6.000049 5.444445 48 H 2.669735 3.181402 3.947198 4.292489 3.923309 31 32 33 34 35 31 C 0.000000 32 H 6.411555 0.000000 33 H 2.987878 4.162497 0.000000 34 H 4.436404 4.880983 4.865379 0.000000 35 H 2.792151 7.124606 4.746494 3.537609 0.000000 36 H 7.798900 8.815375 8.533877 5.318137 5.198805 37 H 9.084059 8.440413 9.244502 5.702689 6.800872 38 H 11.008034 9.191777 10.887732 7.081066 8.937800 39 H 9.484262 7.399741 9.493881 5.053136 8.091922 40 H 7.155997 6.464087 7.559639 2.810561 5.629114 41 H 3.371464 5.128765 4.055753 3.180203 4.515090 42 H 3.388367 7.825389 4.616162 6.935454 6.025883 43 H 2.133800 7.914571 3.969338 6.558044 4.529362 44 H 2.787697 5.163010 2.714198 3.617898 2.592946 45 H 4.094691 4.590169 3.807014 2.510076 3.091205 46 H 4.293672 7.291109 6.156093 2.657920 3.062330 47 H 4.447390 8.528191 6.766040 3.934000 2.517891 48 H 3.119809 7.773036 5.643908 3.751440 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309959 0.000000 38 H 4.712099 2.466653 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877836 10.191191 7.486476 5.567671 42 H 11.068922 12.228528 13.944789 11.703244 9.590490 43 H 9.643825 11.082726 13.086144 11.599296 9.274001 44 H 5.966041 7.004360 8.971559 8.267210 6.075369 45 H 4.825019 5.459942 7.269931 6.604338 4.538162 46 H 5.807176 6.867853 8.445890 6.358172 4.011388 47 H 5.388562 6.974372 8.872163 7.525518 5.128745 48 H 6.710506 8.108406 9.923104 8.076597 5.683648 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466633 5.945758 4.491568 0.000000 45 H 4.550934 7.164021 6.059294 1.779292 0.000000 46 H 3.530788 6.493083 6.136200 4.755740 4.369450 47 H 4.902369 6.922398 6.029078 4.927154 4.844573 48 H 3.520055 5.196618 4.635337 4.446886 4.747878 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367494 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218514145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000033 0.000012 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1825. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1825. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2201 1155. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000029 -0.000004228 -0.000002061 2 9 -0.000001165 -0.000001867 -0.000000561 3 9 0.000001969 0.000004361 0.000001523 4 8 0.000000722 0.000001336 0.000000333 5 7 -0.000002594 0.000000868 0.000001511 6 7 -0.000003136 0.000002131 0.000001781 7 7 -0.000004054 0.000003318 0.000002827 8 7 0.000000810 -0.000001309 -0.000000799 9 7 0.000001267 0.000001607 0.000000447 10 6 -0.000003817 0.000003055 0.000002863 11 6 -0.000003496 0.000001909 0.000001923 12 6 -0.000002093 -0.000000258 0.000000537 13 6 0.000000129 0.000000051 -0.000000059 14 6 0.000000745 -0.000001613 -0.000001088 15 6 0.000002932 -0.000001150 -0.000001469 16 6 0.000000560 -0.000002325 -0.000001367 17 6 0.000000007 -0.000004015 -0.000001996 18 6 0.000000465 -0.000002216 -0.000001198 19 6 0.000001185 0.000000790 0.000000216 20 6 0.000000575 -0.000001444 -0.000000881 21 6 -0.000000208 -0.000002240 -0.000001109 22 6 -0.000000206 -0.000001400 -0.000000634 23 6 0.000000895 0.000000145 -0.000000322 24 6 0.000001746 0.000000927 -0.000000204 25 6 0.000001389 0.000000212 -0.000000404 26 6 0.000000202 0.000000709 0.000000315 27 6 0.000000982 0.000002271 0.000000748 28 6 0.000001277 0.000002762 0.000001055 29 6 0.000000493 0.000001897 0.000000790 30 6 -0.000000205 0.000000295 0.000000176 31 6 -0.000000319 -0.000000321 0.000000027 32 1 -0.000004079 0.000004230 0.000003309 33 1 -0.000003554 0.000001271 0.000001689 34 1 0.000000707 0.000000822 0.000000237 35 1 0.000000324 -0.000002521 -0.000001320 36 1 -0.000000252 -0.000004896 -0.000002351 37 1 -0.000000878 -0.000003512 -0.000001417 38 1 -0.000000584 -0.000002114 -0.000000803 39 1 0.000002395 0.000002179 0.000000337 40 1 0.000002078 0.000000775 -0.000000240 41 1 0.000001521 0.000002999 0.000001029 42 1 0.000000749 0.000002378 0.000000917 43 1 -0.000000700 -0.000000515 -0.000000042 44 1 -0.000002614 -0.000001291 0.000000199 45 1 -0.000002194 -0.000000841 0.000000245 46 1 0.000003431 -0.000000215 -0.000001171 47 1 0.000003511 -0.000002254 -0.000002204 48 1 0.000003111 -0.000000755 -0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004896 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000073 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 19 40 DE= 3.09D-11 DEPred=-3.29D-11 R=-9.39D-01 Trust test=-9.39D-01 RLast= 8.50D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00097 0.00278 0.00352 0.00393 0.00702 Eigenvalues --- 0.00984 0.01041 0.01166 0.01318 0.01614 Eigenvalues --- 0.01655 0.01788 0.01869 0.02078 0.02101 Eigenvalues --- 0.02149 0.02161 0.02180 0.02193 0.02196 Eigenvalues --- 0.02210 0.02217 0.02221 0.02234 0.02241 Eigenvalues --- 0.02255 0.02265 0.02271 0.02301 0.02387 Eigenvalues --- 0.02482 0.02531 0.03213 0.03755 0.04553 Eigenvalues --- 0.04853 0.04970 0.05385 0.05558 0.05637 Eigenvalues --- 0.05680 0.05932 0.06491 0.06706 0.07625 Eigenvalues --- 0.07664 0.08252 0.08509 0.09382 0.12679 Eigenvalues --- 0.15211 0.15562 0.15857 0.15936 0.15984 Eigenvalues --- 0.15998 0.16000 0.16000 0.16005 0.16011 Eigenvalues --- 0.16018 0.16027 0.16129 0.16750 0.17423 Eigenvalues --- 0.18892 0.19448 0.20996 0.21978 0.22027 Eigenvalues --- 0.22900 0.22945 0.23163 0.23643 0.24060 Eigenvalues --- 0.24593 0.24673 0.24774 0.24971 0.24995 Eigenvalues --- 0.25149 0.25260 0.25923 0.26153 0.27580 Eigenvalues --- 0.28655 0.29122 0.29585 0.30640 0.32113 Eigenvalues --- 0.33229 0.33387 0.34480 0.34589 0.34658 Eigenvalues --- 0.34717 0.34733 0.34997 0.35391 0.35479 Eigenvalues --- 0.35514 0.35525 0.35546 0.35587 0.35648 Eigenvalues --- 0.35774 0.35849 0.36217 0.36358 0.37136 Eigenvalues --- 0.38481 0.39223 0.40054 0.42384 0.42525 Eigenvalues --- 0.42964 0.43622 0.45805 0.46176 0.46559 Eigenvalues --- 0.46915 0.47112 0.47312 0.47348 0.47742 Eigenvalues --- 0.48089 0.48768 0.50068 0.50706 0.52552 Eigenvalues --- 0.52974 0.53811 0.54068 0.56127 0.60085 Eigenvalues --- 0.64874 0.68615 1.29843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.13873435D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56393 0.43607 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53491 0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 0.00000 2.60997 R15 2.18739 0.00000 -0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 0.00000 2.71867 R33 2.64653 0.00000 -0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 -0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 -0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 0.00000 -0.00000 1.56156 A2 1.87388 0.00000 -0.00000 0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10638 0.00000 -0.00000 0.00000 -0.00000 2.10638 A5 2.26040 -0.00000 0.00000 -0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 0.00000 -0.00000 1.78654 A8 1.95550 0.00000 0.00000 -0.00000 0.00000 1.95550 A9 2.00828 0.00000 -0.00000 0.00000 0.00000 2.00828 A10 2.12359 0.00000 0.00000 -0.00000 0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 -0.00000 0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 0.00000 -0.00000 1.94488 A16 1.90657 0.00000 0.00000 -0.00000 0.00000 1.90658 A17 1.85649 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.851698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963369 7.933940 6.651619 2 9 0 -2.033477 10.791912 2.892952 3 9 0 2.330417 9.570809 -0.073282 4 8 0 1.107530 8.410819 4.416115 5 7 0 1.140005 11.152603 5.064396 6 7 0 2.168759 10.875882 5.890124 7 7 0 2.738564 12.508498 4.434603 8 7 0 -0.478886 7.355823 6.488331 9 7 0 3.707034 4.241756 12.056733 10 6 0 3.100309 11.713477 5.476469 11 6 0 1.500106 12.121370 4.200887 12 6 0 -0.086690 10.387072 5.130333 13 6 0 -0.047054 9.169783 4.171168 14 6 0 -1.327783 8.298341 4.357736 15 6 0 -1.293636 7.068930 3.440045 16 6 0 -1.457895 7.852538 5.790802 17 6 0 -2.195291 7.250080 8.027569 18 6 0 -0.874484 7.014103 7.766713 19 6 0 2.936098 4.714055 11.333932 20 6 0 0.108859 6.431826 8.698276 21 6 0 -0.140730 6.388268 10.075650 22 6 0 0.780870 5.823538 10.942995 23 6 0 1.975869 5.299594 10.436802 24 6 0 2.241309 5.347044 9.064433 25 6 0 1.310583 5.910834 8.204377 26 6 0 0.048631 9.668732 2.734309 27 6 0 1.163726 9.371487 1.952148 28 6 0 1.248226 9.869672 0.660840 29 6 0 0.260971 10.664957 0.101228 30 6 0 -0.856144 10.968338 0.872974 31 6 0 -0.940070 10.468438 2.161399 32 1 0 4.072607 11.757311 5.945563 33 1 0 0.833801 12.504618 3.439960 34 1 0 1.010891 8.011547 5.298135 35 1 0 -2.196974 8.913827 4.110626 36 1 0 -2.752117 7.042018 8.928895 37 1 0 -1.053420 6.815226 10.477730 38 1 0 0.587713 5.792786 12.009289 39 1 0 3.170551 4.941157 8.680829 40 1 0 1.505629 5.946062 7.138831 41 1 0 1.961085 8.762088 2.357470 42 1 0 0.371482 11.034087 -0.911206 43 1 0 -1.661403 11.585899 0.492848 44 1 0 -0.929901 11.037474 4.890382 45 1 0 -0.180548 10.044660 6.162652 46 1 0 -0.400390 6.477153 3.649353 47 1 0 -2.176704 6.447466 3.604242 48 1 0 -1.274021 7.375114 2.391684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812513 0.000000 3 F 8.713656 5.416014 0.000000 4 O 4.668737 4.225583 4.795385 0.000000 5 N 5.451307 3.862157 5.505896 2.817570 0.000000 6 N 5.964364 5.162255 6.106682 3.061935 1.347863 7 N 7.638965 5.300541 5.396075 4.410396 2.188717 8 N 2.556078 5.210586 7.473494 2.814926 4.366227 9 N 9.345681 12.642503 13.320328 9.083917 10.160818 10 C 7.241137 5.820618 5.998624 4.000384 2.080186 11 C 6.592667 3.995543 5.046117 3.737463 1.346784 12 C 4.075224 2.993284 5.795370 2.416992 1.447469 13 C 4.023038 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885195 2.438607 3.838770 15 C 3.721621 3.835006 5.633527 2.918729 5.023695 16 C 1.736111 4.167582 7.189662 2.963587 4.262297 17 C 1.717803 6.239795 9.565124 5.029765 5.927418 18 C 2.540271 6.274444 8.847241 4.135904 5.337403 19 C 8.191180 11.527669 12.412874 8.053938 9.164493 20 C 3.985440 7.569791 9.577514 4.821893 6.045997 21 C 4.698977 8.635145 10.919522 6.138339 7.032201 22 C 6.073634 9.869573 11.738888 7.028576 7.942659 23 C 6.757474 10.156282 11.350368 6.832452 7.988688 24 C 6.293042 9.274026 10.067074 5.681464 7.135663 25 C 4.977016 7.951031 9.107970 4.543356 6.112669 26 C 5.237076 2.371049 3.619214 2.352039 2.970232 27 C 6.417514 3.622820 2.345904 2.645218 3.585948 28 C 7.574564 4.074608 1.341414 4.031146 4.587911 29 C 7.795027 3.615845 2.347386 4.941261 5.063945 30 C 6.858623 2.344686 3.605920 4.790696 4.646136 31 C 5.538907 1.354749 4.061480 3.675623 3.636232 32 H 8.038759 6.894541 6.636453 4.725453 3.121263 33 H 6.754581 3.384356 4.815596 4.217464 2.135532 34 H 4.199129 4.773208 5.746701 0.972994 3.152386 35 H 2.829167 2.244251 6.199515 3.356499 4.130039 36 H 2.454820 7.142181 10.642656 6.093904 6.854187 37 H 4.420243 8.619942 11.417857 6.630143 7.275173 38 H 6.774906 10.722382 12.778849 8.048639 8.790006 39 H 7.120352 9.737184 9.938509 5.872171 7.468853 40 H 4.915382 7.350851 8.113793 3.694142 5.616496 41 H 6.586030 4.512588 2.588241 2.256095 3.703536 42 H 8.827710 4.507116 2.584710 5.983616 6.025984 43 H 7.277526 2.555261 4.507296 5.756748 5.379097 44 H 4.107173 2.295192 6.117086 3.357882 2.080396 45 H 3.526800 3.831797 6.739166 2.716427 2.043910 46 H 4.207694 4.675068 5.557520 2.569204 5.122011 47 H 3.480654 4.404617 6.602544 3.911532 5.938933 48 H 4.616625 3.535894 4.887649 3.292839 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445075 6.412476 0.000000 9 N 9.187219 11.286001 7.630625 0.000000 10 C 1.319265 1.359560 5.729193 9.974698 0.000000 11 C 2.202693 1.318435 5.644399 11.343419 2.086656 12 C 2.429664 3.600910 3.344615 10.006611 3.469312 13 C 3.282592 4.356155 2.974251 10.027998 4.252068 14 C 4.606271 5.853760 2.479597 10.053846 5.702869 15 C 5.699470 6.843734 3.168308 10.356009 6.710112 16 C 4.722615 6.413073 1.300666 8.886852 5.981879 17 C 6.063006 8.056258 2.307917 7.753813 7.380610 18 C 5.262723 7.371937 1.381134 6.861522 6.567215 19 C 8.257843 10.411201 6.490062 1.157518 9.128458 20 C 5.646108 7.875290 2.466389 5.387254 6.872019 21 C 6.556756 8.807325 3.730868 4.830889 7.746913 22 C 7.279005 9.533122 4.876363 3.507831 8.363856 23 C 7.197532 9.411503 5.083731 2.596176 8.185790 24 C 6.375700 8.542190 4.250995 3.510536 7.358182 25 C 5.544722 7.731721 2.869671 4.834195 6.656972 26 C 3.988900 4.265093 4.440777 11.390503 4.584012 27 C 4.333700 4.299248 5.228579 11.614009 4.653612 28 C 5.404189 4.840021 6.577386 12.945484 5.479061 29 C 6.098808 5.321208 7.231379 14.002391 6.168829 30 C 5.859213 5.289539 6.687662 13.825555 6.115629 31 C 4.871777 4.781385 5.350084 12.581127 5.372566 32 H 2.098721 2.151035 6.354823 9.693483 1.080432 33 H 3.230820 2.148826 6.125831 12.279216 3.148068 34 H 3.145716 4.894192 2.016426 8.195069 4.254616 35 H 5.106456 6.114422 3.321548 10.946513 6.145305 36 H 6.938852 8.957045 3.349986 7.703600 8.245767 37 H 6.922246 9.127534 4.066650 5.637191 8.139959 38 H 8.110594 10.349049 5.836240 3.483979 9.167630 39 H 6.634198 8.688020 4.894492 3.489083 7.492474 40 H 5.128561 7.204065 2.519698 5.651248 6.210437 41 H 4.122002 4.353681 4.999505 10.842390 4.442598 42 H 7.036570 6.029480 8.306979 15.014297 6.979287 43 H 6.656189 5.978991 7.432207 14.713259 6.893958 44 H 3.259952 3.978603 4.038738 10.910524 4.128325 45 H 2.506880 4.192597 2.724870 9.139320 3.744305 46 H 5.565106 6.844471 2.972881 9.620393 6.558379 47 H 6.612048 7.847641 3.467804 10.532242 7.686545 48 H 6.028863 6.828323 4.173143 11.315565 6.889997 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332634 1.550278 0.000000 14 C 4.757846 2.549513 1.560284 0.000000 15 C 5.823318 3.914571 2.549920 1.534528 0.000000 16 C 5.431438 2.956397 2.519686 1.506435 2.483361 17 C 7.213107 4.762446 4.813731 3.913962 4.678801 18 C 6.666181 4.352935 4.273118 3.670950 4.347270 19 C 10.383194 8.933365 8.947507 8.927211 9.260105 20 C 7.384645 5.330331 5.292959 4.938431 5.479224 21 C 8.371000 6.359994 6.527519 6.144267 6.769325 22 C 9.253972 7.440802 7.598713 7.344161 7.883454 23 C 9.254707 7.635129 7.637325 7.540666 7.923057 24 C 8.372273 6.804308 6.617702 6.603148 6.862542 25 C 7.391523 5.607034 5.360103 5.240021 5.551758 26 C 3.205162 2.505047 1.524031 2.531403 3.009770 27 C 3.568169 3.563119 2.535887 3.625757 3.681608 28 C 4.203037 4.693195 3.806574 4.771996 4.693527 29 C 4.523693 5.048762 4.346820 5.122780 5.147419 30 C 4.237500 4.365208 3.842853 4.415302 4.688991 31 C 3.584153 3.090218 2.554047 3.111838 3.649192 32 H 3.129567 4.454425 5.178357 6.606805 7.553483 33 H 1.081597 2.861585 3.525862 4.817419 5.837183 34 H 4.281814 2.622206 1.931531 2.536926 3.106746 35 H 4.895393 2.768312 2.165949 1.093334 2.160867 36 H 8.138506 5.720399 5.872028 4.950007 5.679381 37 H 8.606649 6.502869 6.806573 6.303113 7.046353 38 H 10.092302 8.299537 8.558222 8.276061 8.865662 39 H 8.626454 7.271426 6.969311 7.084830 7.205706 40 H 6.838565 5.127584 4.648679 4.614751 4.772603 41 H 3.859464 3.810870 2.736482 3.877212 3.825175 42 H 5.346912 6.093336 5.429671 6.175237 6.117882 43 H 4.902186 5.042140 4.687620 5.084949 5.405944 44 H 2.748666 1.091605 2.187455 2.818665 4.240888 45 H 3.314490 1.091668 2.179275 2.761068 4.184080 46 H 5.981075 4.192754 2.765392 2.163005 1.091741 47 H 6.787349 4.713556 3.502545 2.171212 1.092239 48 H 5.787568 4.240501 2.809421 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026314 2.502250 3.721980 1.400483 22 C 5.972772 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538798 4.937616 3.764483 2.456427 2.420365 25 C 4.154520 3.757126 2.486619 3.724069 1.399826 26 C 3.861389 6.237280 5.764051 10.336334 6.786021 27 C 4.890334 7.259071 6.597025 10.623128 7.434016 28 C 6.140719 8.543347 7.946925 11.972644 8.815743 29 C 6.575367 8.973377 8.566077 12.990119 9.583933 30 C 5.852807 8.173554 7.947324 12.764357 9.096512 31 C 4.503736 6.807742 6.584549 11.500998 7.754047 32 H 6.771828 7.996025 7.091426 8.940561 7.186760 33 H 5.693872 7.604717 7.196165 11.288371 8.065621 34 H 2.522481 4.278930 3.262424 7.142179 3.856181 35 H 2.120273 4.255643 4.327228 9.806256 5.702957 36 H 3.489926 1.079692 2.208382 6.599955 2.934399 37 H 4.817355 2.737929 2.724185 4.589582 2.159709 38 H 6.862701 5.071775 4.650708 2.671082 3.405947 39 H 6.184732 5.877936 4.636272 2.673106 3.405342 40 H 3.772839 4.023323 2.683261 4.600322 2.149141 41 H 4.929956 7.191081 6.352622 9.895155 7.004761 42 H 7.641059 10.040355 9.644635 14.016543 10.657951 43 H 6.484421 8.709557 8.627264 13.634088 9.850246 44 H 3.351619 5.078140 4.946096 9.820942 6.065564 45 H 2.564232 3.917496 3.498404 8.054251 4.423314 46 H 2.756049 4.794566 4.179203 8.561158 5.074743 47 H 2.696657 4.495594 4.398070 9.428339 5.583299 48 H 3.437403 5.712055 5.401934 10.235728 6.524971 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043171 9.094186 9.062671 7.972158 6.755440 27 C 8.751714 9.673151 9.446123 8.242690 7.147592 28 C 10.133510 11.059491 10.815938 9.594830 8.519463 29 C 10.860044 11.885014 11.770815 10.608534 9.453275 30 C 10.304277 11.426028 11.472653 10.406400 9.166381 31 C 8.939916 10.082319 10.183415 9.165246 7.896504 32 H 7.977246 8.427308 8.140617 7.360199 6.849256 33 H 9.076995 10.046650 10.108041 9.211224 8.148926 34 H 5.175511 6.058443 5.889971 4.774778 3.598479 35 H 6.796183 8.068377 8.396177 7.547218 6.170877 36 H 2.926052 4.245384 5.259627 5.274998 4.279023 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344037 9.150913 8.790033 7.531560 6.537516 42 H 11.939724 12.955288 12.815450 11.634092 10.498738 43 H 11.007176 12.180931 12.313797 11.297192 10.025306 44 H 7.008917 8.169822 8.492911 7.736942 6.502674 45 H 5.355590 6.449331 6.740485 6.029371 4.845682 46 H 6.432156 7.417534 7.287161 6.130157 4.898612 47 H 6.784381 7.936865 8.077459 7.109392 5.797447 48 H 7.829531 8.930559 8.921518 7.810006 6.527764 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555781 5.486447 6.282404 7.062440 7.116616 33 H 3.026002 3.484099 3.852038 3.854818 3.435912 34 H 3.200846 3.615028 5.001347 5.883096 5.640079 35 H 2.739867 4.020297 4.968307 5.018290 4.062171 36 H 7.288121 8.332782 9.610365 10.006603 9.160162 37 H 8.325718 9.172555 10.535585 11.145396 10.466069 38 H 10.066718 10.690415 12.076612 12.870382 12.364812 39 H 8.213248 8.302429 9.607592 10.716208 10.653815 40 H 5.948187 6.225120 7.577951 8.564170 8.370316 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734891 3.973916 4.898676 4.949035 4.018680 45 H 3.456499 4.470859 5.686999 6.109057 5.412053 46 H 3.350388 3.701910 4.812310 5.528499 5.299692 47 H 4.010667 4.736854 5.666150 6.000050 5.444446 48 H 2.669734 3.181401 3.947198 4.292489 3.923310 31 32 33 34 35 31 C 0.000000 32 H 6.411553 0.000000 33 H 2.987869 4.162497 0.000000 34 H 4.436403 4.880985 4.865375 0.000000 35 H 2.792152 7.124608 4.746491 3.537610 0.000000 36 H 7.798902 8.815391 8.533887 5.318142 5.198804 37 H 9.084061 8.440432 9.244512 5.702698 6.800871 38 H 11.008032 9.191779 10.887729 7.081070 8.937798 39 H 9.484250 7.399685 9.493843 5.053122 8.091920 40 H 7.155987 6.464045 7.559607 2.810543 5.629114 41 H 3.371464 5.128771 4.055747 3.180203 4.515089 42 H 3.388367 7.825385 4.616150 6.935453 6.025883 43 H 2.133801 7.914566 3.969327 6.558044 4.529363 44 H 2.787697 5.163008 2.714200 3.617896 2.592946 45 H 4.094690 4.590167 3.807014 2.510073 3.091208 46 H 4.293672 7.291115 6.156088 2.657925 3.062330 47 H 4.447390 8.528196 6.766035 3.934004 2.517890 48 H 3.119809 7.773039 5.643900 3.751443 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309955 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289129 4.958116 4.298251 0.000000 40 H 4.746983 4.295629 4.958571 2.481845 0.000000 41 H 8.267801 8.877845 10.191197 7.486467 5.567661 42 H 11.068924 12.228532 13.944790 11.703236 9.590484 43 H 9.643828 11.082727 13.086141 11.599285 9.273993 44 H 5.966048 7.004362 8.971551 8.267180 6.075344 45 H 4.825031 5.459949 7.269925 6.604303 4.538130 46 H 5.807173 6.867858 8.445901 6.358196 4.011412 47 H 5.388555 6.974371 8.872171 7.525546 5.128772 48 H 6.710503 8.108408 9.923111 8.076615 5.683665 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945758 4.491567 0.000000 45 H 4.550933 7.164020 6.059293 1.779292 0.000000 46 H 3.530786 6.493084 6.136201 4.755740 4.369452 47 H 4.902368 6.922400 6.029080 4.927154 4.844575 48 H 3.520054 5.196619 4.635338 4.446886 4.747879 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367493 0.0722982 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1221571007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000010 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2033 90. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2397 623. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000104 -0.000004352 -0.000002159 2 9 -0.000001196 -0.000001833 -0.000000549 3 9 0.000001967 0.000004366 0.000001541 4 8 0.000000729 0.000001213 0.000000441 5 7 -0.000002983 0.000001116 0.000001227 6 7 -0.000002927 0.000001900 0.000002029 7 7 -0.000004210 0.000003036 0.000002771 8 7 0.000000811 -0.000001405 -0.000000967 9 7 0.000001198 0.000001520 0.000000376 10 6 -0.000003647 0.000003425 0.000002758 11 6 -0.000003471 0.000001969 0.000002091 12 6 -0.000002022 -0.000000460 0.000000394 13 6 -0.000000017 0.000000062 0.000000105 14 6 0.000000936 -0.000001573 -0.000001004 15 6 0.000002876 -0.000001178 -0.000001449 16 6 0.000000448 -0.000002131 -0.000001291 17 6 -0.000000023 -0.000003774 -0.000001898 18 6 0.000000420 -0.000002307 -0.000001230 19 6 0.000001018 0.000000990 0.000000067 20 6 0.000000596 -0.000001421 -0.000000916 21 6 -0.000000144 -0.000002244 -0.000000997 22 6 0.000000089 -0.000001486 -0.000000746 23 6 0.000000907 0.000000097 -0.000000190 24 6 0.000001601 0.000000914 -0.000000004 25 6 0.000001570 0.000000116 -0.000000377 26 6 0.000000255 0.000000649 0.000000238 27 6 0.000001081 0.000002257 0.000000773 28 6 0.000001170 0.000002834 0.000001028 29 6 0.000000592 0.000001855 0.000000722 30 6 -0.000000206 0.000000265 0.000000168 31 6 -0.000000409 -0.000000298 -0.000000038 32 1 -0.000004076 0.000004196 0.000003350 33 1 -0.000003460 0.000001290 0.000001790 34 1 0.000000700 0.000000901 0.000000162 35 1 0.000000323 -0.000002500 -0.000001329 36 1 -0.000000272 -0.000004889 -0.000002307 37 1 -0.000000901 -0.000003439 -0.000001419 38 1 -0.000000581 -0.000002078 -0.000000870 39 1 0.000002325 0.000002140 0.000000334 40 1 0.000002039 0.000000749 -0.000000277 41 1 0.000001505 0.000003063 0.000001035 42 1 0.000000735 0.000002352 0.000000949 43 1 -0.000000736 -0.000000546 -0.000000036 44 1 -0.000002617 -0.000001278 0.000000165 45 1 -0.000002208 -0.000000836 0.000000279 46 1 0.000003456 -0.000000203 -0.000001174 47 1 0.000003516 -0.000002264 -0.000002211 48 1 0.000003136 -0.000000776 -0.000001355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004889 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000048 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 19 41 DE= -2.27D-11 DEPred=-1.85D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00168 0.00238 0.00328 0.00371 0.00631 Eigenvalues --- 0.00833 0.00977 0.01166 0.01332 0.01618 Eigenvalues --- 0.01690 0.01802 0.01889 0.02084 0.02101 Eigenvalues --- 0.02150 0.02161 0.02189 0.02193 0.02199 Eigenvalues --- 0.02209 0.02218 0.02222 0.02234 0.02242 Eigenvalues --- 0.02253 0.02263 0.02271 0.02299 0.02393 Eigenvalues --- 0.02485 0.02560 0.03172 0.03646 0.04551 Eigenvalues --- 0.04798 0.05027 0.05427 0.05551 0.05571 Eigenvalues --- 0.05668 0.05900 0.06537 0.06895 0.07311 Eigenvalues --- 0.07711 0.08254 0.08533 0.09459 0.12710 Eigenvalues --- 0.14755 0.15429 0.15894 0.15935 0.15982 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16008 Eigenvalues --- 0.16019 0.16024 0.16138 0.16786 0.17258 Eigenvalues --- 0.18860 0.19669 0.20950 0.21943 0.22020 Eigenvalues --- 0.22792 0.22939 0.23249 0.23660 0.24106 Eigenvalues --- 0.24602 0.24756 0.24772 0.24962 0.24993 Eigenvalues --- 0.25124 0.25235 0.25945 0.26170 0.27480 Eigenvalues --- 0.28822 0.29111 0.29520 0.30611 0.31941 Eigenvalues --- 0.33223 0.33532 0.34143 0.34564 0.34600 Eigenvalues --- 0.34669 0.34722 0.35003 0.35392 0.35487 Eigenvalues --- 0.35511 0.35540 0.35549 0.35582 0.35644 Eigenvalues --- 0.35756 0.35873 0.36165 0.36273 0.37292 Eigenvalues --- 0.38773 0.39357 0.40152 0.42365 0.42523 Eigenvalues --- 0.42979 0.43509 0.45804 0.45914 0.46571 Eigenvalues --- 0.46912 0.47084 0.47267 0.47518 0.47720 Eigenvalues --- 0.48076 0.49222 0.49850 0.50595 0.52327 Eigenvalues --- 0.53093 0.53770 0.54143 0.56155 0.60099 Eigenvalues --- 0.64848 0.68494 1.29952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.87085883D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53892 0.46108 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 -0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 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0.00000 -0.00000 -0.00031 D98 -3.13493 0.00000 0.00000 -0.00000 0.00000 -3.13493 D99 3.13849 -0.00000 -0.00000 0.00000 -0.00000 3.13849 D100 0.00387 0.00000 -0.00000 0.00000 0.00000 0.00387 D101 -3.10763 -0.00000 -0.00000 0.00000 0.00000 -3.10763 D102 0.02451 -0.00000 -0.00000 0.00000 0.00000 0.02451 D103 -0.00061 -0.00000 -0.00000 0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 0.00000 -0.00000 3.13154 D105 -0.02332 0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 -0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 -0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13042 0.00000 -0.00000 0.00000 -0.00000 3.13042 D122 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 -0.00000 0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 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 0.000006 0.000004 NO Predicted change in Energy=-5.361572D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963365 7.933950 6.651623 2 9 0 -2.033478 10.791908 2.892949 3 9 0 2.330421 9.570809 -0.073280 4 8 0 1.107531 8.410822 4.416118 5 7 0 1.140002 11.152607 5.064394 6 7 0 2.168756 10.875891 5.890123 7 7 0 2.738558 12.508505 4.434599 8 7 0 -0.478886 7.355822 6.488331 9 7 0 3.707030 4.241742 12.056729 10 6 0 3.100304 11.713487 5.476467 11 6 0 1.500101 12.121374 4.200884 12 6 0 -0.086692 10.387075 5.130333 13 6 0 -0.047053 9.169784 4.171169 14 6 0 -1.327781 8.298340 4.357737 15 6 0 -1.293632 7.068927 3.440047 16 6 0 -1.457894 7.852540 5.790803 17 6 0 -2.195288 7.250091 8.027573 18 6 0 -0.874483 7.014106 7.766715 19 6 0 2.936096 4.714044 11.333929 20 6 0 0.108859 6.431826 8.698277 21 6 0 -0.140727 6.388269 10.075652 22 6 0 0.780872 5.823536 10.942995 23 6 0 1.975867 5.299587 10.436800 24 6 0 2.241305 5.347035 9.064431 25 6 0 1.310581 5.910828 8.204376 26 6 0 0.048631 9.668731 2.734309 27 6 0 1.163728 9.371488 1.952149 28 6 0 1.248229 9.869671 0.660841 29 6 0 0.260973 10.664954 0.101227 30 6 0 -0.856143 10.968334 0.872971 31 6 0 -0.940070 10.468435 2.161398 32 1 0 4.072602 11.757324 5.945561 33 1 0 0.833795 12.504619 3.439955 34 1 0 1.010891 8.011548 5.298137 35 1 0 -2.196973 8.913824 4.110625 36 1 0 -2.752113 7.042033 8.928901 37 1 0 -1.053416 6.815231 10.477732 38 1 0 0.587716 5.792785 12.009289 39 1 0 3.170545 4.941144 8.680826 40 1 0 1.505625 5.946054 7.138829 41 1 0 1.961088 8.762090 2.357473 42 1 0 0.371484 11.034084 -0.911207 43 1 0 -1.661403 11.585893 0.492844 44 1 0 -0.929904 11.037474 4.890381 45 1 0 -0.180549 10.044663 6.162652 46 1 0 -0.400385 6.477152 3.649358 47 1 0 -2.176699 6.447463 3.604244 48 1 0 -1.274016 7.375110 2.391687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812509 0.000000 3 F 8.713656 5.416014 0.000000 4 O 4.668735 4.225583 4.795385 0.000000 5 N 5.451300 3.862156 5.505894 2.817571 0.000000 6 N 5.964358 5.162255 6.106681 3.061937 1.347863 7 N 7.638958 5.300540 5.396073 4.410397 2.188717 8 N 2.556078 5.210587 7.473494 2.814927 4.366232 9 N 9.345681 12.642507 13.320327 9.083918 10.160829 10 C 7.241131 5.820618 5.998623 4.000386 2.080186 11 C 6.592660 3.995542 5.046116 3.737464 1.346784 12 C 4.075217 2.993284 5.795369 2.416991 1.447469 13 C 4.023035 2.865487 4.881450 1.403242 2.477607 14 C 2.840745 2.976826 5.885196 2.438607 3.838770 15 C 3.721625 3.835006 5.633528 2.918728 5.023695 16 C 1.736111 4.167582 7.189663 2.963587 4.262297 17 C 1.717803 6.239793 9.565124 5.029763 5.927413 18 C 2.540271 6.274445 8.847240 4.135904 5.337404 19 C 8.191180 11.527673 12.412873 8.053939 9.164504 20 C 3.985440 7.569792 9.577513 4.821894 6.046002 21 C 4.698977 8.635147 10.919521 6.138338 7.032204 22 C 6.073634 9.869576 11.738887 7.028576 7.942665 23 C 6.757474 10.156285 11.350367 6.832453 7.988697 24 C 6.293042 9.274029 10.067074 5.681466 7.135674 25 C 4.977016 7.951034 9.107970 4.543358 6.112679 26 C 5.237073 2.371049 3.619214 2.352039 2.970231 27 C 6.417513 3.622820 2.345904 2.645218 3.585946 28 C 7.574563 4.074608 1.341414 4.031146 4.587910 29 C 7.795026 3.615845 2.347386 4.941261 5.063943 30 C 6.858621 2.344686 3.605920 4.790696 4.646135 31 C 5.538905 1.354749 4.061480 3.675623 3.636231 32 H 8.038753 6.894540 6.636451 4.725455 3.121263 33 H 6.754573 3.384354 4.815594 4.217464 2.135532 34 H 4.199126 4.773208 5.746701 0.972994 3.152389 35 H 2.829166 2.244251 6.199515 3.356499 4.130039 36 H 2.454820 7.142178 10.642656 6.093903 6.854181 37 H 4.420244 8.619943 11.417855 6.630141 7.275174 38 H 6.774906 10.722385 12.778848 8.048638 8.790010 39 H 7.120352 9.737187 9.938510 5.872174 7.468866 40 H 4.915381 7.350853 8.113794 3.694146 5.616507 41 H 6.586029 4.512588 2.588241 2.256095 3.703535 42 H 8.827709 4.507116 2.584710 5.983615 6.025983 43 H 7.277524 2.555261 4.507296 5.756748 5.379096 44 H 4.107165 2.295193 6.117087 3.357882 2.080396 45 H 3.526793 3.831799 6.739165 2.716426 2.043910 46 H 4.207699 4.675069 5.557521 2.569204 5.122011 47 H 3.480662 4.404618 6.602545 3.911532 5.938933 48 H 4.616629 3.535895 4.887650 3.292838 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445081 6.412481 0.000000 9 N 9.187233 11.286017 7.630625 0.000000 10 C 1.319266 1.359560 5.729199 9.974715 0.000000 11 C 2.202693 1.318435 5.644403 11.343431 2.086656 12 C 2.429664 3.600910 3.344618 10.006618 3.469312 13 C 3.282593 4.356155 2.974253 10.028001 4.252069 14 C 4.606272 5.853760 2.479596 10.053845 5.702870 15 C 5.699471 6.843734 3.168304 10.356003 6.710113 16 C 4.722616 6.413074 1.300666 8.886852 5.981880 17 C 6.063002 8.056253 2.307917 7.753813 7.380606 18 C 5.262726 7.371939 1.381134 6.861522 6.567218 19 C 8.257856 10.411215 6.490062 1.157518 9.128474 20 C 5.646115 7.875296 2.466389 5.387254 6.872026 21 C 6.556761 8.807329 3.730868 4.830889 7.746918 22 C 7.279013 9.533130 4.876363 3.507831 8.363864 23 C 7.197544 9.411515 5.083731 2.596176 8.185804 24 C 6.375715 8.542205 4.250995 3.510537 7.358198 25 C 5.544735 7.731732 2.869671 4.834195 6.656985 26 C 3.988900 4.265092 4.440778 11.390505 4.584012 27 C 4.333699 4.299247 5.228579 11.614009 4.653612 28 C 5.404188 4.840019 6.577386 12.945484 5.479060 29 C 6.098807 5.321205 7.231380 14.002393 6.168827 30 C 5.859213 5.289537 6.687663 13.825557 6.115628 31 C 4.871777 4.781384 5.350085 12.581130 5.372566 32 H 2.098721 2.151035 6.354830 9.693503 1.080432 33 H 3.230820 2.148826 6.125834 12.279227 3.148068 34 H 3.145720 4.894196 2.016426 8.195070 4.254621 35 H 5.106457 6.114422 3.321548 10.946514 6.145306 36 H 6.938846 8.957038 3.349986 7.703601 8.245761 37 H 6.922247 9.127535 4.066650 5.637191 8.139961 38 H 8.110600 10.349055 5.836240 3.483979 9.167637 39 H 6.634216 8.688038 4.894491 3.489083 7.492495 40 H 5.128576 7.204078 2.519697 5.651248 6.210453 41 H 4.122001 4.353681 4.999505 10.842390 4.442598 42 H 7.036569 6.029478 8.306979 15.014298 6.979285 43 H 6.656188 5.978989 7.432208 14.713262 6.893956 44 H 3.259952 3.978603 4.038741 10.910531 4.128325 45 H 2.506879 4.192597 2.724874 9.139327 3.744305 46 H 5.565107 6.844471 2.972876 9.620385 6.558381 47 H 6.612049 7.847641 3.467801 10.532235 7.686546 48 H 6.028864 6.828322 4.173140 11.315558 6.889997 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332634 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823318 3.914571 2.549920 1.534528 0.000000 16 C 5.431438 2.956397 2.519686 1.506435 2.483361 17 C 7.213102 4.762441 4.813729 3.913962 4.678803 18 C 6.666182 4.352935 4.273118 3.670950 4.347269 19 C 10.383205 8.933372 8.947510 8.927211 9.260099 20 C 7.384650 5.330334 5.292960 4.938431 5.479220 21 C 8.371004 6.359996 6.527520 6.144267 6.769322 22 C 9.253978 7.440806 7.598714 7.344161 7.883450 23 C 9.254717 7.635135 7.637327 7.540665 7.923051 24 C 8.372284 6.804315 6.617704 6.603148 6.862535 25 C 7.391532 5.607040 5.360105 5.240020 5.551752 26 C 3.205162 2.505047 1.524031 2.531403 3.009770 27 C 3.568169 3.563119 2.535887 3.625757 3.681609 28 C 4.203036 4.693195 3.806573 4.771996 4.693528 29 C 4.523692 5.048761 4.346820 5.122780 5.147419 30 C 4.237498 4.365208 3.842853 4.415303 4.688992 31 C 3.584152 3.090218 2.554047 3.111838 3.649193 32 H 3.129568 4.454426 5.178358 6.606807 7.553484 33 H 1.081597 2.861585 3.525861 4.817418 5.837182 34 H 4.281817 2.622207 1.931531 2.536925 3.106743 35 H 4.895393 2.768313 2.165949 1.093334 2.160867 36 H 8.138499 5.720393 5.872026 4.950007 5.679384 37 H 8.606650 6.502869 6.806572 6.303113 7.046352 38 H 10.092307 8.299540 8.558223 8.276061 8.865659 39 H 8.626469 7.271434 6.969314 7.084829 7.205699 40 H 6.838576 5.127591 4.648682 4.614750 4.772596 41 H 3.859463 3.810869 2.736482 3.877212 3.825175 42 H 5.346910 6.093336 5.429671 6.175238 6.117883 43 H 4.902184 5.042141 4.687620 5.084949 5.405945 44 H 2.748666 1.091605 2.187455 2.818665 4.240888 45 H 3.314490 1.091668 2.179275 2.761069 4.184081 46 H 5.981076 4.192754 2.765393 2.163005 1.091741 47 H 6.787348 4.713556 3.502545 2.171212 1.092239 48 H 5.787567 4.240501 2.809421 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229741 0.000000 21 C 4.715819 3.026314 2.502250 3.721980 1.400483 22 C 5.972773 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937616 3.764483 2.456427 2.420365 25 C 4.154520 3.757126 2.486619 3.724069 1.399826 26 C 3.861389 6.237278 5.764051 10.336336 6.786022 27 C 4.890334 7.259070 6.597024 10.623129 7.434016 28 C 6.140719 8.543346 7.946924 11.972644 8.815743 29 C 6.575367 8.973376 8.566076 12.990120 9.583934 30 C 5.852806 8.173553 7.947324 12.764359 9.096512 31 C 4.503736 6.807741 6.584549 11.501001 7.754048 32 H 6.771830 7.996022 7.091429 8.940579 7.186768 33 H 5.693871 7.604712 7.196166 11.288381 8.065624 34 H 2.522480 4.278928 3.262423 7.142180 3.856181 35 H 2.120273 4.255643 4.327228 9.806257 5.702958 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817356 2.737929 2.724185 4.589582 2.159709 38 H 6.862702 5.071776 4.650708 2.671082 3.405947 39 H 6.184732 5.877936 4.636272 2.673106 3.405342 40 H 3.772838 4.023323 2.683261 4.600322 2.149141 41 H 4.929956 7.191080 6.352622 9.895154 7.004761 42 H 7.641059 10.040354 9.644635 14.016544 10.657951 43 H 6.484421 8.709556 8.627264 13.634091 9.850247 44 H 3.351617 5.078134 4.946096 9.820949 6.065566 45 H 2.564232 3.917491 3.498405 8.054259 4.423318 46 H 2.756049 4.794568 4.179201 8.561150 5.074738 47 H 2.696657 4.495597 4.398069 9.428332 5.583295 48 H 3.437403 5.712056 5.401933 10.235722 6.524968 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043171 9.094186 9.062672 7.972160 6.755442 27 C 8.751714 9.673151 9.446124 8.242691 7.147593 28 C 10.133510 11.059490 10.815938 9.594831 8.519463 29 C 10.860044 11.885014 11.770816 10.608535 9.453276 30 C 10.304278 11.426029 11.472654 10.406402 9.166382 31 C 8.939917 10.082320 10.183417 9.165248 7.896506 32 H 7.977252 8.427317 8.140632 7.360218 6.849272 33 H 9.076998 10.046655 10.108049 9.211234 8.148933 34 H 5.175510 6.058443 5.889972 4.774780 3.598481 35 H 6.796184 8.068378 8.396178 7.547218 6.170877 36 H 2.926052 4.245385 5.259627 5.274999 4.279024 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344035 9.150912 8.790033 7.531561 6.537517 42 H 11.939724 12.955289 12.815450 11.634093 10.498738 43 H 11.007177 12.180933 12.313799 11.297194 10.025307 44 H 7.008919 8.169825 8.492916 7.736948 6.502680 45 H 5.355592 6.449335 6.740491 6.029379 4.845689 46 H 6.432152 7.417529 7.287154 6.130148 4.898604 47 H 6.784379 7.936861 8.077453 7.109384 5.797440 48 H 7.829528 8.930555 8.921513 7.810000 6.527758 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555781 5.486447 6.282403 7.062438 7.116615 33 H 3.026001 3.484097 3.852037 3.854815 3.435909 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739867 4.020297 4.968306 5.018289 4.062171 36 H 7.288119 8.332781 9.610364 10.006602 9.160161 37 H 8.325718 9.172554 10.535584 11.145396 10.466070 38 H 10.066718 10.690414 12.076612 12.870382 12.364813 39 H 8.213251 8.302431 9.607593 10.716209 10.653818 40 H 5.948189 6.225122 7.577952 8.564171 8.370317 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734892 3.973916 4.898677 4.949036 4.018681 45 H 3.456499 4.470859 5.686999 6.109057 5.412053 46 H 3.350389 3.701911 4.812312 5.528500 5.299693 47 H 4.010667 4.736855 5.666150 6.000051 5.444446 48 H 2.669734 3.181401 3.947199 4.292490 3.923311 31 32 33 34 35 31 C 0.000000 32 H 6.411553 0.000000 33 H 2.987867 4.162497 0.000000 34 H 4.436403 4.880991 4.865376 0.000000 35 H 2.792152 7.124609 4.746490 3.537609 0.000000 36 H 7.798900 8.815386 8.533880 5.318139 5.198804 37 H 9.084062 8.440434 9.244512 5.702696 6.800873 38 H 11.008033 9.191787 10.887734 7.081070 8.937800 39 H 9.484253 7.399709 9.493855 5.053125 8.091920 40 H 7.155989 6.464063 7.559616 2.810547 5.629113 41 H 3.371464 5.128771 4.055746 3.180203 4.515089 42 H 3.388367 7.825383 4.616148 6.935453 6.025883 43 H 2.133801 7.914564 3.969325 6.558044 4.529363 44 H 2.787698 5.163008 2.714200 3.617897 2.592947 45 H 4.094691 4.590167 3.807014 2.510074 3.091210 46 H 4.293673 7.291116 6.156087 2.657921 3.062330 47 H 4.447390 8.528197 6.766033 3.934001 2.517890 48 H 3.119810 7.773040 5.643899 3.751440 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309955 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289129 4.958116 4.298251 0.000000 40 H 4.746984 4.295629 4.958571 2.481845 0.000000 41 H 8.267800 8.877843 10.191195 7.486468 5.567663 42 H 11.068923 12.228532 13.944790 11.703237 9.590485 43 H 9.643826 11.082728 13.086143 11.599287 9.273994 44 H 5.966041 7.004362 8.971554 8.267188 6.075350 45 H 4.825025 5.459949 7.269928 6.604312 4.538138 46 H 5.807176 6.867856 8.445896 6.358186 4.011403 47 H 5.388560 6.974371 8.872168 7.525536 5.128763 48 H 6.710505 8.108407 9.923108 8.076607 5.683658 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945758 4.491568 0.000000 45 H 4.550932 7.164019 6.059294 1.779292 0.000000 46 H 3.530787 6.493085 6.136202 4.755740 4.369452 47 H 4.902368 6.922400 6.029080 4.927154 4.844576 48 H 3.520054 5.196620 4.635339 4.446886 4.747880 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367493 0.0722981 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1220703468 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000007 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3227 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 1630 132. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 2 cycles NFock= 2 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 0.000000128 -0.000004381 -0.000002179 2 9 -0.000001191 -0.000001831 -0.000000513 3 9 0.000001960 0.000004345 0.000001533 4 8 0.000000742 0.000001189 0.000000423 5 7 -0.000003119 0.000001356 0.000001200 6 7 -0.000002840 0.000001718 0.000002180 7 7 -0.000004343 0.000003075 0.000002860 8 7 0.000000847 -0.000001260 -0.000001005 9 7 0.000001217 0.000001563 0.000000398 10 6 -0.000003657 0.000003455 0.000002547 11 6 -0.000003290 0.000001898 0.000001994 12 6 -0.000002024 -0.000000493 0.000000402 13 6 -0.000000049 0.000000009 0.000000111 14 6 0.000000969 -0.000001504 -0.000000958 15 6 0.000002841 -0.000001197 -0.000001472 16 6 0.000000441 -0.000002141 -0.000001297 17 6 -0.000000071 -0.000003879 -0.000001922 18 6 0.000000405 -0.000002298 -0.000001158 19 6 0.000001053 0.000000933 0.000000082 20 6 0.000000577 -0.000001437 -0.000000920 21 6 -0.000000165 -0.000002258 -0.000000977 22 6 0.000000029 -0.000001494 -0.000000721 23 6 0.000000895 0.000000119 -0.000000185 24 6 0.000001626 0.000000960 -0.000000071 25 6 0.000001594 0.000000102 -0.000000394 26 6 0.000000278 0.000000668 0.000000228 27 6 0.000001057 0.000002241 0.000000779 28 6 0.000001153 0.000002853 0.000001009 29 6 0.000000614 0.000001846 0.000000728 30 6 -0.000000194 0.000000285 0.000000169 31 6 -0.000000388 -0.000000294 -0.000000058 32 1 -0.000004102 0.000004169 0.000003364 33 1 -0.000003448 0.000001304 0.000001840 34 1 0.000000721 0.000000900 0.000000171 35 1 0.000000328 -0.000002499 -0.000001322 36 1 -0.000000282 -0.000004913 -0.000002300 37 1 -0.000000919 -0.000003456 -0.000001422 38 1 -0.000000589 -0.000002088 -0.000000863 39 1 0.000002354 0.000002162 0.000000334 40 1 0.000002056 0.000000770 -0.000000284 41 1 0.000001494 0.000003047 0.000001026 42 1 0.000000734 0.000002357 0.000000952 43 1 -0.000000734 -0.000000533 -0.000000025 44 1 -0.000002601 -0.000001276 0.000000173 45 1 -0.000002226 -0.000000846 0.000000287 46 1 0.000003462 -0.000000203 -0.000001171 47 1 0.000003525 -0.000002262 -0.000002217 48 1 0.000003133 -0.000000780 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004913 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000045 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 19 42 DE= 2.82D-11 DEPred=-5.36D-12 R=-5.26D+00 Trust test=-5.26D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00114 0.00279 0.00345 0.00376 0.00688 Eigenvalues --- 0.00917 0.00983 0.01160 0.01331 0.01619 Eigenvalues --- 0.01670 0.01790 0.01874 0.02072 0.02101 Eigenvalues --- 0.02149 0.02161 0.02185 0.02193 0.02196 Eigenvalues --- 0.02209 0.02218 0.02221 0.02234 0.02241 Eigenvalues --- 0.02258 0.02264 0.02274 0.02300 0.02388 Eigenvalues --- 0.02485 0.02553 0.03213 0.03683 0.04537 Eigenvalues --- 0.04823 0.04962 0.05411 0.05552 0.05566 Eigenvalues --- 0.05668 0.05927 0.06513 0.06763 0.07396 Eigenvalues --- 0.07644 0.08251 0.08510 0.09375 0.12715 Eigenvalues --- 0.14848 0.15270 0.15881 0.15934 0.15981 Eigenvalues --- 0.15995 0.16000 0.16002 0.16003 0.16006 Eigenvalues --- 0.16019 0.16025 0.16126 0.16744 0.17258 Eigenvalues --- 0.18806 0.19534 0.20999 0.21965 0.22015 Eigenvalues --- 0.22851 0.22919 0.23188 0.23666 0.24097 Eigenvalues --- 0.24605 0.24716 0.24747 0.24963 0.24992 Eigenvalues --- 0.25126 0.25257 0.25931 0.26073 0.27492 Eigenvalues --- 0.28684 0.29088 0.29549 0.30638 0.31950 Eigenvalues --- 0.33218 0.33575 0.34351 0.34589 0.34599 Eigenvalues --- 0.34660 0.34700 0.34999 0.35391 0.35485 Eigenvalues --- 0.35509 0.35531 0.35545 0.35581 0.35640 Eigenvalues --- 0.35765 0.35879 0.36178 0.36318 0.37221 Eigenvalues --- 0.38658 0.39154 0.40078 0.42364 0.42520 Eigenvalues --- 0.42977 0.43605 0.45803 0.46053 0.46572 Eigenvalues --- 0.46913 0.47077 0.47226 0.47535 0.47715 Eigenvalues --- 0.48075 0.49035 0.49904 0.50648 0.52573 Eigenvalues --- 0.53043 0.53764 0.54158 0.56141 0.60087 Eigenvalues --- 0.64841 0.68465 1.29887 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.89794074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62962 0.37038 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 -0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 -0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 -0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 -0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 -0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 -0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 -0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 -0.00000 0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 0.00000 1.91388 A4 2.10639 -0.00000 -0.00000 0.00000 0.00000 2.10639 A5 2.26040 0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 -0.00000 0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 -0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 -0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 -0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94488 -0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 -0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 -0.00000 0.00000 0.00000 1.91875 A20 1.90534 -0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 -0.00000 0.00000 -0.00000 0.00000 1.93096 A23 1.86501 0.00000 -0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 0.00000 -0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 0.00000 -0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 -0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 -0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 -0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 -0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 -0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 -0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 -0.00000 0.00000 0.00000 1.98745 A40 2.13259 -0.00000 -0.00000 0.00000 0.00000 2.13259 A41 2.16297 0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 -0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 -0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 0.00000 -0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 -0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10563 -0.00000 -0.00000 -0.00000 -0.00000 2.10563 A52 2.09693 -0.00000 -0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 -0.00000 -0.00000 -0.00000 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-0.00164 D116 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.402754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963366 7.933945 6.651620 2 9 0 -2.033476 10.791909 2.892952 3 9 0 2.330420 9.570809 -0.073281 4 8 0 1.107534 8.410821 4.416117 5 7 0 1.140002 11.152610 5.064393 6 7 0 2.168764 10.875887 5.890111 7 7 0 2.738550 12.508515 4.434596 8 7 0 -0.478884 7.355823 6.488332 9 7 0 3.707024 4.241737 12.056733 10 6 0 3.100307 11.713489 5.476453 11 6 0 1.500092 12.121384 4.200889 12 6 0 -0.086690 10.387073 5.130334 13 6 0 -0.047051 9.169783 4.171170 14 6 0 -1.327778 8.298340 4.357737 15 6 0 -1.293629 7.068927 3.440048 16 6 0 -1.457893 7.852540 5.790803 17 6 0 -2.195288 7.250086 8.027572 18 6 0 -0.874483 7.014105 7.766715 19 6 0 2.936091 4.714040 11.333933 20 6 0 0.108859 6.431826 8.698278 21 6 0 -0.140727 6.388273 10.075653 22 6 0 0.780871 5.823540 10.942997 23 6 0 1.975864 5.299585 10.436803 24 6 0 2.241302 5.347029 9.064434 25 6 0 1.310579 5.910823 8.204378 26 6 0 0.048633 9.668732 2.734310 27 6 0 1.163729 9.371489 1.952149 28 6 0 1.248229 9.869671 0.660840 29 6 0 0.260972 10.664954 0.101227 30 6 0 -0.856143 10.968334 0.872973 31 6 0 -0.940068 10.468436 2.161399 32 1 0 4.072609 11.757323 5.945539 33 1 0 0.833779 12.504636 3.439970 34 1 0 1.010895 8.011550 5.298138 35 1 0 -2.196970 8.913824 4.110625 36 1 0 -2.752115 7.042025 8.928898 37 1 0 -1.053414 6.815239 10.477733 38 1 0 0.587716 5.792792 12.009291 39 1 0 3.170540 4.941134 8.680829 40 1 0 1.505622 5.946046 7.138831 41 1 0 1.961089 8.762092 2.357473 42 1 0 0.371482 11.034083 -0.911207 43 1 0 -1.661403 11.585893 0.492846 44 1 0 -0.929903 11.037471 4.890385 45 1 0 -0.180544 10.044661 6.162654 46 1 0 -0.400382 6.477152 3.649359 47 1 0 -2.176696 6.447463 3.604244 48 1 0 -1.274011 7.375110 2.391687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812509 0.000000 3 F 8.713655 5.416014 0.000000 4 O 4.668737 4.225584 4.795385 0.000000 5 N 5.451304 3.862153 5.505895 2.817574 0.000000 6 N 5.964367 5.162251 6.106669 3.061931 1.347864 7 N 7.638962 5.300532 5.396076 4.410403 2.188717 8 N 2.556078 5.210586 7.473495 2.814928 4.366232 9 N 9.345680 12.642507 13.320334 9.083921 10.160836 10 C 7.241139 5.820611 5.998612 4.000384 2.080186 11 C 6.592661 3.995535 5.046127 3.737473 1.346784 12 C 4.075220 2.993284 5.795370 2.416992 1.447469 13 C 4.023037 2.865488 4.881450 1.403242 2.477608 14 C 2.840745 2.976826 5.885195 2.438607 3.838770 15 C 3.721623 3.835008 5.633527 2.918727 5.023696 16 C 1.736111 4.167581 7.189662 2.963588 4.262299 17 C 1.717803 6.239793 9.565125 5.029766 5.927418 18 C 2.540270 6.274444 8.847241 4.135905 5.337407 19 C 8.191179 11.527673 12.412879 8.053942 9.164510 20 C 3.985440 7.569791 9.577515 4.821895 6.046005 21 C 4.698977 8.635144 10.919522 6.138339 7.032204 22 C 6.073634 9.869573 11.738889 7.028577 7.942667 23 C 6.757474 10.156285 11.350372 6.832455 7.988702 24 C 6.293041 9.274030 10.067080 5.681470 7.135682 25 C 4.977015 7.951035 9.107975 4.543362 6.112686 26 C 5.237074 2.371049 3.619214 2.352039 2.970230 27 C 6.417513 3.622820 2.345904 2.645218 3.585947 28 C 7.574563 4.074608 1.341414 4.031147 4.587910 29 C 7.795025 3.615845 2.347386 4.941261 5.063943 30 C 6.858620 2.344686 3.605920 4.790697 4.646133 31 C 5.538905 1.354749 4.061480 3.675623 3.636228 32 H 8.038763 6.894533 6.636434 4.725450 3.121263 33 H 6.754570 3.384348 4.815621 4.217479 2.135532 34 H 4.199129 4.773208 5.746701 0.972994 3.152390 35 H 2.829166 2.244251 6.199513 3.356499 4.130038 36 H 2.454820 7.142179 10.642656 6.093905 6.854187 37 H 4.420244 8.619938 11.417854 6.630140 7.275171 38 H 6.774906 10.722382 12.778849 8.048638 8.790010 39 H 7.120351 9.737190 9.938518 5.872179 7.468877 40 H 4.915381 7.350857 8.113800 3.694152 5.616518 41 H 6.586030 4.512588 2.588241 2.256095 3.703536 42 H 8.827708 4.507116 2.584710 5.983616 6.025982 43 H 7.277523 2.555261 4.507296 5.756749 5.379094 44 H 4.107164 2.295193 6.117089 3.357882 2.080395 45 H 3.526798 3.831799 6.739166 2.716426 2.043910 46 H 4.207695 4.675070 5.557522 2.569203 5.122012 47 H 3.480658 4.404618 6.602543 3.911531 5.938933 48 H 4.616627 3.535898 4.887647 3.292836 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445083 6.412484 0.000000 9 N 9.187242 11.286033 7.630625 0.000000 10 C 1.319266 1.359559 5.729202 9.974731 0.000000 11 C 2.202693 1.318435 5.644406 11.343442 2.086656 12 C 2.429665 3.600909 3.344616 10.006619 3.469312 13 C 3.282588 4.356156 2.974252 10.028002 4.252066 14 C 4.606270 5.853760 2.479596 10.053845 5.702868 15 C 5.699466 6.843735 3.168305 10.356003 6.710110 16 C 4.722619 6.413076 1.300666 8.886852 5.981883 17 C 6.063013 8.056259 2.307917 7.753812 7.380617 18 C 5.262733 7.371945 1.381135 6.861522 6.567226 19 C 8.257865 10.411230 6.490063 1.157518 9.128489 20 C 5.646122 7.875305 2.466389 5.387254 6.872037 21 C 6.556767 8.807334 3.730867 4.830888 7.746926 22 C 7.279020 9.533137 4.876363 3.507831 8.363874 23 C 7.197553 9.411528 5.083732 2.596176 8.185817 24 C 6.375725 8.542221 4.250996 3.510536 7.358214 25 C 5.544744 7.731747 2.869672 4.834194 6.656999 26 C 3.988892 4.265090 4.440778 11.390508 4.584004 27 C 4.333688 4.299248 5.228580 11.614014 4.653602 28 C 5.404177 4.840019 6.577387 12.945489 5.479049 29 C 6.098798 5.321202 7.231380 14.002397 6.168817 30 C 5.859205 5.289531 6.687662 13.825560 6.115618 31 C 4.871770 4.781378 5.350084 12.581132 5.372557 32 H 2.098721 2.151035 6.354834 9.693522 1.080432 33 H 3.230820 2.148826 6.125836 12.279236 3.148068 34 H 3.145715 4.894200 2.016428 8.195072 4.254620 35 H 5.106456 6.114419 3.321548 10.946514 6.145303 36 H 6.938860 8.957046 3.349986 7.703599 8.245774 37 H 6.922252 9.127535 4.066649 5.637191 8.139966 38 H 8.110607 10.349060 5.836239 3.483979 9.167647 39 H 6.634227 8.688059 4.894493 3.489083 7.492513 40 H 5.128586 7.204096 2.519699 5.651248 6.210468 41 H 4.121989 4.353685 4.999506 10.842396 4.442589 42 H 7.036560 6.029475 8.306979 15.014302 6.979275 43 H 6.656182 5.978981 7.432207 14.713264 6.893947 44 H 3.259954 3.978601 4.038736 10.910529 4.128326 45 H 2.506884 4.192598 2.724871 9.139326 3.744308 46 H 5.565102 6.844475 2.972877 9.620385 6.558378 47 H 6.612046 7.847642 3.467802 10.532234 7.686544 48 H 6.028857 6.828322 4.173141 11.315558 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757848 2.549512 1.560283 0.000000 15 C 5.823321 3.914571 2.549920 1.534528 0.000000 16 C 5.431439 2.956396 2.519686 1.506435 2.483361 17 C 7.213105 4.762443 4.813730 3.913962 4.678802 18 C 6.666185 4.352935 4.273118 3.670950 4.347268 19 C 10.383215 8.933372 8.947511 8.927211 9.260099 20 C 7.384654 5.330333 5.292960 4.938431 5.479220 21 C 8.371004 6.359992 6.527518 6.144266 6.769323 22 C 9.253981 7.440803 7.598714 7.344161 7.883451 23 C 9.254725 7.635135 7.637328 7.540665 7.923051 24 C 8.372297 6.804317 6.617707 6.603148 6.862535 25 C 7.391543 5.607042 5.360107 5.240021 5.551751 26 C 3.205166 2.505047 1.524031 2.531402 3.009770 27 C 3.568177 3.563119 2.535887 3.625757 3.681609 28 C 4.203045 4.693196 3.806574 4.771995 4.693528 29 C 4.523696 5.048763 4.346820 5.122779 5.147419 30 C 4.237498 4.365209 3.842853 4.415302 4.688992 31 C 3.584150 3.090219 2.554047 3.111838 3.649193 32 H 3.129567 4.454426 5.178353 6.606804 7.553479 33 H 1.081597 2.861584 3.525869 4.817421 5.837190 34 H 4.281823 2.622206 1.931531 2.536927 3.106745 35 H 4.895391 2.768313 2.165949 1.093334 2.160867 36 H 8.138502 5.720396 5.872027 4.950007 5.679382 37 H 8.606645 6.502863 6.806569 6.303112 7.046352 38 H 10.092307 8.299536 8.558221 8.276060 8.865659 39 H 8.626486 7.271438 6.969318 7.084831 7.205699 40 H 6.838592 5.127596 4.648687 4.614751 4.772595 41 H 3.859475 3.810869 2.736482 3.877212 3.825175 42 H 5.346915 6.093338 5.429672 6.175237 6.117881 43 H 4.902181 5.042141 4.687621 5.084948 5.405945 44 H 2.748663 1.091605 2.187454 2.818662 4.240886 45 H 3.314489 1.091668 2.179275 2.761070 4.184081 46 H 5.981082 4.192753 2.765392 2.163005 1.091741 47 H 6.787351 4.713556 3.502545 2.171212 1.092239 48 H 5.787571 4.240501 2.809421 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403665 3.774442 2.455360 2.420822 23 C 6.316137 5.196861 4.265375 1.438659 2.791084 24 C 5.538798 4.937615 3.764483 2.456426 2.420365 25 C 4.154521 3.757126 2.486619 3.724069 1.399826 26 C 3.861389 6.237279 5.764052 10.336338 6.786023 27 C 4.890335 7.259071 6.597026 10.623133 7.434018 28 C 6.140719 8.543346 7.946925 11.972648 8.815745 29 C 6.575367 8.973376 8.566077 12.990124 9.583935 30 C 5.852806 8.173553 7.947324 12.764361 9.096513 31 C 4.503735 6.807741 6.584548 11.501002 7.754048 32 H 6.771833 7.996035 7.091440 8.940598 7.186780 33 H 5.693871 7.604711 7.196167 11.288390 8.065627 34 H 2.522482 4.278931 3.262426 7.142182 3.856184 35 H 2.120273 4.255643 4.327228 9.806257 5.702958 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737930 2.724185 4.589582 2.159709 38 H 6.862701 5.071776 4.650708 2.671082 3.405947 39 H 6.184733 5.877935 4.636272 2.673106 3.405342 40 H 3.772839 4.023322 2.683261 4.600322 2.149141 41 H 4.929957 7.191082 6.352624 9.895159 7.004763 42 H 7.641058 10.040354 9.644635 14.016547 10.657952 43 H 6.484419 8.709555 8.627263 13.634092 9.850247 44 H 3.351614 5.078132 4.946092 9.820947 6.065563 45 H 2.564232 3.917494 3.498404 8.054257 4.423316 46 H 2.756048 4.794566 4.179200 8.561150 5.074738 47 H 2.696657 4.495595 4.398069 9.428331 5.583296 48 H 3.437403 5.712055 5.401933 10.235722 6.524968 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043170 9.094186 9.062674 7.972163 6.755445 27 C 8.751714 9.673152 9.446127 8.242696 7.147597 28 C 10.133510 11.059492 10.815942 9.594836 8.519468 29 C 10.860043 11.885015 11.770819 10.608540 9.453280 30 C 10.304276 11.426028 11.472656 10.406405 9.166385 31 C 8.939916 10.082319 10.183418 9.165251 7.896508 32 H 7.977264 8.427332 8.140649 7.360235 6.849287 33 H 9.076996 10.046655 10.108056 9.211246 8.148944 34 H 5.175511 6.058444 5.889975 4.774784 3.598485 35 H 6.796183 8.068377 8.396178 7.547219 6.170878 36 H 2.926053 4.245385 5.259626 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344037 9.150915 8.790037 7.531567 6.537522 42 H 11.939724 12.955289 12.815453 11.634097 10.498742 43 H 11.007175 12.180931 12.313800 11.297197 10.025309 44 H 7.008912 8.169820 8.492914 7.736948 6.502679 45 H 5.355588 6.449331 6.740489 6.029379 4.845689 46 H 6.432151 7.417528 7.287154 6.130147 4.898603 47 H 6.784380 7.936863 8.077453 7.109384 5.797439 48 H 7.829528 8.930555 8.921513 7.809999 6.527758 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555770 5.486433 6.282387 7.062424 7.116603 33 H 3.026014 3.484119 3.852060 3.854833 3.435918 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739866 4.020296 4.968305 5.018288 4.062169 36 H 7.288120 8.332782 9.610365 10.006602 9.160161 37 H 8.325715 9.172552 10.535582 11.145393 10.466066 38 H 10.066718 10.690415 12.076612 12.870382 12.364811 39 H 8.213256 8.302438 9.607600 10.716216 10.653823 40 H 5.948194 6.225128 7.577958 8.564176 8.370322 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973918 4.898679 4.949039 4.018684 45 H 3.456499 4.470859 5.686999 6.109058 5.412054 46 H 3.350390 3.701913 4.812313 5.528501 5.299694 47 H 4.010667 4.736854 5.666149 6.000049 5.444445 48 H 2.669735 3.181400 3.947197 4.292489 3.923311 31 32 33 34 35 31 C 0.000000 32 H 6.411543 0.000000 33 H 2.987873 4.162496 0.000000 34 H 4.436404 4.880987 4.865386 0.000000 35 H 2.792150 7.124607 4.746488 3.537610 0.000000 36 H 7.798900 8.815403 8.533878 5.318143 5.198805 37 H 9.084058 8.440443 9.244503 5.702696 6.800871 38 H 11.008031 9.191801 10.887730 7.081070 8.937799 39 H 9.484257 7.399728 9.493873 5.053130 8.091922 40 H 7.155993 6.464078 7.559633 2.810554 5.629114 41 H 3.371464 5.128757 4.055769 3.180203 4.515089 42 H 3.388367 7.825368 4.616165 6.935454 6.025881 43 H 2.133800 7.914553 3.969327 6.558044 4.529361 44 H 2.787699 5.163010 2.714194 3.617895 2.592944 45 H 4.094692 4.590170 3.807011 2.510071 3.091211 46 H 4.293674 7.291111 6.156100 2.657923 3.062330 47 H 4.447390 8.528194 6.766039 3.934004 2.517890 48 H 3.119811 7.773031 5.643909 3.751441 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309959 0.000000 38 H 4.712099 2.466653 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746982 4.295629 4.958571 2.481846 0.000000 41 H 8.267802 8.877843 10.191197 7.486476 5.567670 42 H 11.068923 12.228529 13.944790 11.703244 9.590490 43 H 9.643825 11.082724 13.086141 11.599292 9.273998 44 H 5.966040 7.004353 8.971547 8.267190 6.075352 45 H 4.825029 5.459943 7.269923 6.604314 4.538141 46 H 5.807173 6.867856 8.445896 6.358186 4.011401 47 H 5.388557 6.974373 8.872169 7.525535 5.128761 48 H 6.710504 8.108407 9.923108 8.076607 5.683657 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945762 4.491570 0.000000 45 H 4.550932 7.164021 6.059296 1.779292 0.000000 46 H 3.530789 6.493086 6.136203 4.755739 4.369451 47 H 4.902368 6.922398 6.029079 4.927152 4.844576 48 H 3.520052 5.196619 4.635339 4.446886 4.747880 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367494 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218626248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000004 -0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2913 2777. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2397 2226. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000011 -0.000004241 -0.000002080 2 9 -0.000001158 -0.000001868 -0.000000578 3 9 0.000002012 0.000004367 0.000001515 4 8 0.000000740 0.000001285 0.000000406 5 7 -0.000002722 0.000001021 0.000001419 6 7 -0.000003075 0.000002191 0.000001866 7 7 -0.000003990 0.000003227 0.000002748 8 7 0.000000758 -0.000001429 -0.000000875 9 7 0.000001219 0.000001557 0.000000382 10 6 -0.000003795 0.000003112 0.000002950 11 6 -0.000003581 0.000001765 0.000001997 12 6 -0.000002027 -0.000000401 0.000000469 13 6 0.000000019 0.000000139 -0.000000032 14 6 0.000000835 -0.000001624 -0.000001081 15 6 0.000002934 -0.000001159 -0.000001455 16 6 0.000000623 -0.000002265 -0.000001259 17 6 0.000000037 -0.000003896 -0.000001941 18 6 0.000000454 -0.000002237 -0.000001275 19 6 0.000000972 0.000000981 0.000000042 20 6 0.000000594 -0.000001449 -0.000000910 21 6 -0.000000157 -0.000002247 -0.000001052 22 6 0.000000086 -0.000001520 -0.000000754 23 6 0.000000947 0.000000094 -0.000000240 24 6 0.000001658 0.000000902 0.000000087 25 6 0.000001456 0.000000170 -0.000000378 26 6 0.000000195 0.000000659 0.000000290 27 6 0.000001043 0.000002256 0.000000773 28 6 0.000001180 0.000002787 0.000001084 29 6 0.000000561 0.000001890 0.000000725 30 6 -0.000000225 0.000000257 0.000000207 31 6 -0.000000387 -0.000000296 0.000000037 32 1 -0.000004058 0.000004256 0.000003346 33 1 -0.000003538 0.000001303 0.000001666 34 1 0.000000683 0.000000854 0.000000202 35 1 0.000000309 -0.000002484 -0.000001335 36 1 -0.000000260 -0.000004865 -0.000002332 37 1 -0.000000894 -0.000003465 -0.000001425 38 1 -0.000000593 -0.000002085 -0.000000865 39 1 0.000002317 0.000002179 0.000000329 40 1 0.000002056 0.000000774 -0.000000251 41 1 0.000001525 0.000003040 0.000001027 42 1 0.000000733 0.000002366 0.000000928 43 1 -0.000000717 -0.000000540 -0.000000050 44 1 -0.000002622 -0.000001263 0.000000160 45 1 -0.000002183 -0.000000853 0.000000241 46 1 0.000003428 -0.000000203 -0.000001178 47 1 0.000003498 -0.000002274 -0.000002203 48 1 0.000003121 -0.000000768 -0.000001346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004865 RMS 0.000001852 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 0.000000047 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 19 43 DE= -6.46D-11 DEPred=-3.40D-12 R= 1.90D+01 Trust test= 1.90D+01 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00155 0.00255 0.00336 0.00375 0.00663 Eigenvalues --- 0.00866 0.00986 0.01172 0.01339 0.01616 Eigenvalues --- 0.01703 0.01800 0.01887 0.02077 0.02101 Eigenvalues --- 0.02150 0.02161 0.02186 0.02194 0.02198 Eigenvalues --- 0.02209 0.02218 0.02220 0.02234 0.02242 Eigenvalues --- 0.02254 0.02263 0.02273 0.02300 0.02388 Eigenvalues --- 0.02485 0.02580 0.03219 0.03687 0.04561 Eigenvalues --- 0.04794 0.05028 0.05382 0.05562 0.05571 Eigenvalues --- 0.05668 0.05917 0.06522 0.06841 0.07365 Eigenvalues --- 0.07670 0.08253 0.08527 0.09386 0.12695 Eigenvalues --- 0.14782 0.15386 0.15880 0.15937 0.15979 Eigenvalues --- 0.15997 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16022 0.16024 0.16130 0.16793 0.17139 Eigenvalues --- 0.18835 0.19557 0.21001 0.21912 0.22021 Eigenvalues --- 0.22823 0.22943 0.23217 0.23688 0.24035 Eigenvalues --- 0.24604 0.24668 0.24809 0.24952 0.24993 Eigenvalues --- 0.25137 0.25208 0.25941 0.26083 0.27616 Eigenvalues --- 0.28715 0.29096 0.29540 0.30656 0.32069 Eigenvalues --- 0.33231 0.33519 0.34294 0.34569 0.34616 Eigenvalues --- 0.34660 0.34720 0.35005 0.35391 0.35487 Eigenvalues --- 0.35507 0.35536 0.35547 0.35585 0.35645 Eigenvalues --- 0.35763 0.35868 0.36202 0.36279 0.37354 Eigenvalues --- 0.38798 0.39260 0.40143 0.42338 0.42523 Eigenvalues --- 0.42935 0.43554 0.45805 0.45967 0.46574 Eigenvalues --- 0.46913 0.47061 0.47242 0.47369 0.47721 Eigenvalues --- 0.48075 0.48912 0.49950 0.50602 0.52561 Eigenvalues --- 0.53160 0.53791 0.54143 0.56130 0.60069 Eigenvalues --- 0.64812 0.68368 1.29884 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.83293672D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55079632D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 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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 0.000029 0.000004 NO Predicted change in Energy=-2.187060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963349 7.934006 6.651644 2 9 0 -2.033487 10.791891 2.892932 3 9 0 2.330434 9.570809 -0.073271 4 8 0 1.107536 8.410840 4.416129 5 7 0 1.139986 11.152626 5.064389 6 7 0 2.168729 10.875933 5.890141 7 7 0 2.738544 12.508522 4.434594 8 7 0 -0.478885 7.355816 6.488332 9 7 0 3.707019 4.241681 12.056707 10 6 0 3.100278 11.713527 5.476483 11 6 0 1.500093 12.121379 4.200867 12 6 0 -0.086705 10.387088 5.130325 13 6 0 -0.047053 9.169791 4.171170 14 6 0 -1.327776 8.298339 4.357740 15 6 0 -1.293613 7.068919 3.440060 16 6 0 -1.457889 7.852551 5.790809 17 6 0 -2.195273 7.250141 8.027593 18 6 0 -0.874476 7.014121 7.766723 19 6 0 2.936088 4.713996 11.333912 20 6 0 0.108862 6.431825 8.698279 21 6 0 -0.140717 6.388269 10.075655 22 6 0 0.780879 5.823522 10.942992 23 6 0 1.975863 5.299554 10.436790 24 6 0 2.241294 5.347000 9.064419 25 6 0 1.310573 5.910809 8.204371 26 6 0 0.048632 9.668729 2.734307 27 6 0 1.163735 9.371490 1.952154 28 6 0 1.248237 9.869666 0.660843 29 6 0 0.260977 10.664938 0.101220 30 6 0 -0.856145 10.968314 0.872958 31 6 0 -0.940073 10.468422 2.161387 32 1 0 4.072568 11.757380 5.945592 33 1 0 0.833797 12.504604 3.439919 34 1 0 1.010890 8.011561 5.298145 35 1 0 -2.196971 8.913815 4.110620 36 1 0 -2.752094 7.042105 8.928928 37 1 0 -1.053396 6.815244 10.477742 38 1 0 0.587729 5.792772 12.009287 39 1 0 3.170524 4.941095 8.680808 40 1 0 1.505611 5.946033 7.138823 41 1 0 1.961098 8.762102 2.357485 42 1 0 0.371489 11.034062 -0.911215 43 1 0 -1.661408 11.585864 0.492824 44 1 0 -0.929919 11.037482 4.890365 45 1 0 -0.180564 10.044682 6.162647 46 1 0 -0.400364 6.477151 3.649379 47 1 0 -2.176677 6.447450 3.604258 48 1 0 -1.273995 7.375094 2.391698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812491 0.000000 3 F 8.713653 5.416015 0.000000 4 O 4.668726 4.225583 4.795385 0.000000 5 N 5.451262 3.862161 5.505894 2.817568 0.000000 6 N 5.964314 5.162261 6.106700 3.061948 1.347863 7 N 7.638919 5.300549 5.396069 4.410389 2.188717 8 N 2.556078 5.210594 7.473493 2.814930 4.366248 9 N 9.345682 12.642524 13.320321 9.083922 10.160873 10 C 7.241088 5.820627 5.998640 4.000390 2.080187 11 C 6.592626 3.995549 5.046101 3.737451 1.346784 12 C 4.075181 2.993285 5.795368 2.416991 1.447469 13 C 4.023021 2.865487 4.881449 1.403242 2.477607 14 C 2.840746 2.976825 5.885197 2.438608 3.838770 15 C 3.721648 3.835007 5.633531 2.918728 5.023695 16 C 1.736111 4.167580 7.189662 2.963585 4.262293 17 C 1.717803 6.239784 9.565120 5.029756 5.927388 18 C 2.540271 6.274447 8.847238 4.135901 5.337405 19 C 8.191181 11.527689 12.412868 8.053943 9.164544 20 C 3.985441 7.569800 9.577510 4.821894 6.046018 21 C 4.698978 8.635158 10.919517 6.138336 7.032217 22 C 6.073636 9.869590 11.738882 7.028575 7.942688 23 C 6.757475 10.156300 11.350362 6.832456 7.988731 24 C 6.293042 9.274041 10.067070 5.681473 7.135714 25 C 4.977016 7.951042 9.107968 4.543364 6.112711 26 C 5.237063 2.371049 3.619214 2.352038 2.970233 27 C 6.417506 3.622820 2.345904 2.645218 3.585947 28 C 7.574558 4.074608 1.341414 4.031146 4.587910 29 C 7.795019 3.615845 2.347386 4.941260 5.063945 30 C 6.858611 2.344686 3.605920 4.790696 4.646138 31 C 5.538892 1.354749 4.061481 3.675623 3.636234 32 H 8.038708 6.894549 6.636478 4.725464 3.121263 33 H 6.754544 3.384361 4.815556 4.217443 2.135532 34 H 4.199113 4.773208 5.746700 0.972994 3.152396 35 H 2.829163 2.244250 6.199515 3.356499 4.130041 36 H 2.454819 7.142166 10.642652 6.093893 6.854148 37 H 4.420245 8.619956 11.417851 6.630137 7.275177 38 H 6.774907 10.722401 12.778842 8.048635 8.790030 39 H 7.120352 9.737199 9.938506 5.872184 7.468915 40 H 4.915381 7.350859 8.113793 3.694157 5.616544 41 H 6.586024 4.512588 2.588242 2.256095 3.703533 42 H 8.827703 4.507116 2.584710 5.983615 6.025985 43 H 7.277513 2.555261 4.507296 5.756748 5.379100 44 H 4.107128 2.295194 6.117084 3.357881 2.080396 45 H 3.526750 3.831798 6.739165 2.716426 2.043909 46 H 4.207720 4.675070 5.557526 2.569205 5.122011 47 H 3.480698 4.404617 6.602548 3.911532 5.938932 48 H 4.616649 3.535897 4.887652 3.292837 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445100 6.412493 0.000000 9 N 9.187283 11.286063 7.630624 0.000000 10 C 1.319265 1.359560 5.729214 9.974766 0.000000 11 C 2.202693 1.318435 5.644416 11.343473 2.086656 12 C 2.429664 3.600910 3.344637 10.006654 3.469312 13 C 3.282601 4.356153 2.974260 10.028012 4.252074 14 C 4.606277 5.853760 2.479594 10.053842 5.702873 15 C 5.699479 6.843732 3.168288 10.355974 6.710118 16 C 4.722612 6.413068 1.300666 8.886851 5.981875 17 C 6.062968 8.056225 2.307917 7.753815 7.380572 18 C 5.262722 7.371936 1.381134 6.861522 6.567213 19 C 8.257903 10.411256 6.490062 1.157518 9.128520 20 C 5.646130 7.875308 2.466388 5.387254 6.872039 21 C 6.556767 8.807338 3.730870 4.830888 7.746922 22 C 7.279031 9.533149 4.876364 3.507831 8.363880 23 C 7.197584 9.411549 5.083731 2.596176 8.185841 24 C 6.375767 8.542245 4.250993 3.510536 7.358248 25 C 5.544777 7.731762 2.869668 4.834194 6.657023 26 C 3.988914 4.265093 4.440782 11.390513 4.584023 27 C 4.333717 4.299244 5.228580 11.614010 4.653626 28 C 5.404205 4.840018 6.577387 12.945483 5.479076 29 C 6.098822 5.321209 7.231382 14.002396 6.168843 30 C 5.859225 5.289544 6.687667 13.825566 6.115642 31 C 4.871787 4.781390 5.350090 12.581141 5.372577 32 H 2.098721 2.151035 6.354845 9.693559 1.080432 33 H 3.230820 2.148826 6.125844 12.279264 3.148068 34 H 3.145739 4.894197 2.016427 8.195076 4.254633 35 H 5.106460 6.114425 3.321550 10.946517 6.145309 36 H 6.938801 8.957001 3.349986 7.703604 8.245715 37 H 6.922237 9.127533 4.066654 5.637190 8.139949 38 H 8.110612 10.349071 5.836242 3.483978 9.167648 39 H 6.634283 8.688089 4.894488 3.489083 7.492561 40 H 5.128629 7.204112 2.519692 5.651248 6.210501 41 H 4.122020 4.353673 4.999505 10.842386 4.442611 42 H 7.036584 6.029482 8.306981 15.014300 6.979302 43 H 6.656199 5.978999 7.432213 14.713274 6.893970 44 H 3.259948 3.978606 4.038761 10.910571 4.128324 45 H 2.506873 4.192596 2.724898 9.139369 3.744301 46 H 5.565117 6.844467 2.972855 9.620347 6.558387 47 H 6.612055 7.847640 3.467781 10.532197 7.686550 48 H 6.028874 6.828322 4.173126 11.315528 6.890005 11 12 13 14 15 11 C 0.000000 12 C 2.527763 0.000000 13 C 3.332628 1.550278 0.000000 14 C 4.757844 2.549513 1.560284 0.000000 15 C 5.823312 3.914571 2.549921 1.534528 0.000000 16 C 5.431433 2.956394 2.519685 1.506435 2.483362 17 C 7.213080 4.762421 4.813720 3.913961 4.678812 18 C 6.666183 4.352939 4.273119 3.670949 4.347262 19 C 10.383243 8.933406 8.947520 8.927208 9.260072 20 C 7.384664 5.330351 5.292965 4.938429 5.479205 21 C 8.371017 6.360012 6.527524 6.144268 6.769311 22 C 9.254000 7.440829 7.598721 7.344161 7.883433 23 C 9.254749 7.635165 7.637337 7.540662 7.923026 24 C 8.372319 6.804348 6.617715 6.603143 6.862506 25 C 7.391559 5.607068 5.360114 5.240015 5.551725 26 C 3.205156 2.505046 1.524031 2.531403 3.009771 27 C 3.568155 3.563118 2.535887 3.625758 3.681611 28 C 4.203024 4.693194 3.806573 4.771997 4.693531 29 C 4.523685 5.048761 4.346819 5.122781 5.147422 30 C 4.237498 4.365208 3.842852 4.415303 4.688994 31 C 3.584152 3.090218 2.554047 3.111839 3.649194 32 H 3.129568 4.454426 5.178366 6.606811 7.553493 33 H 1.081597 2.861585 3.525848 4.817412 5.837169 34 H 4.281815 2.622214 1.931532 2.536920 3.106733 35 H 4.895395 2.768313 2.165950 1.093334 2.160867 36 H 8.138469 5.720367 5.872015 4.950007 5.679397 37 H 8.606656 6.502878 6.806575 6.303117 7.046348 38 H 10.092328 8.299561 8.558229 8.276062 8.865644 39 H 8.626511 7.271472 6.969326 7.084823 7.205664 40 H 6.838604 5.127621 4.648693 4.614742 4.772564 41 H 3.859446 3.810868 2.736482 3.877213 3.825177 42 H 5.346904 6.093335 5.429671 6.175238 6.117886 43 H 4.902188 5.042140 4.687620 5.084949 5.405948 44 H 2.748672 1.091605 2.187455 2.818667 4.240890 45 H 3.314492 1.091668 2.179275 2.761069 4.184080 46 H 5.981068 4.192754 2.765394 2.163005 1.091741 47 H 6.787344 4.713556 3.502546 2.171211 1.092239 48 H 5.787562 4.240501 2.809421 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610192 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229741 0.000000 21 C 4.715821 3.026314 2.502251 3.721979 1.400483 22 C 5.972774 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196864 4.265376 1.438659 2.791084 24 C 5.538796 4.937618 3.764483 2.456426 2.420365 25 C 4.154518 3.757128 2.486619 3.724069 1.399826 26 C 3.861388 6.237271 5.764051 10.336343 6.786025 27 C 4.890333 7.259064 6.597023 10.623129 7.434016 28 C 6.140718 8.543341 7.946923 11.972643 8.815742 29 C 6.575367 8.973371 8.566076 12.990123 9.583935 30 C 5.852806 8.173547 7.947325 12.764367 9.096516 31 C 4.503734 6.807733 6.584549 11.501011 7.754053 32 H 6.771825 7.995984 7.091422 8.940629 7.186779 33 H 5.693866 7.604696 7.196168 11.288416 8.065638 34 H 2.522474 4.278917 3.262418 7.142185 3.856181 35 H 2.120274 4.255642 4.327230 9.806260 5.702960 36 H 3.489925 1.079692 2.208382 6.599959 2.934401 37 H 4.817360 2.737928 2.724186 4.589581 2.159709 38 H 6.862704 5.071776 4.650708 2.671082 3.405947 39 H 6.184729 5.877938 4.636272 2.673106 3.405342 40 H 3.772834 4.023325 2.683260 4.600322 2.149140 41 H 4.929956 7.191075 6.352619 9.895151 7.004757 42 H 7.641058 10.040350 9.644634 14.016546 10.657952 43 H 6.484420 8.709550 8.627266 13.634102 9.850252 44 H 3.351617 5.078117 4.946103 9.820986 6.065587 45 H 2.564228 3.917466 3.498411 8.054299 4.423340 46 H 2.756049 4.794577 4.179191 8.561114 5.074717 47 H 2.696659 4.495614 4.398063 9.428296 5.583276 48 H 3.437403 5.712065 5.401927 10.235694 6.524953 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043174 9.094191 9.062678 7.972166 6.755446 27 C 8.751712 9.673150 9.446124 8.242692 7.147593 28 C 10.133508 11.059489 10.815937 9.594830 8.519463 29 C 10.860046 11.885017 11.770819 10.608537 9.453277 30 C 10.304284 11.426037 11.472662 10.406408 9.166386 31 C 8.939924 10.082329 10.183426 9.165256 7.896512 32 H 7.977251 8.427330 8.140672 7.360273 6.849313 33 H 9.077016 10.046679 10.108078 9.211262 8.148954 34 H 5.175507 6.058442 5.889976 4.774788 3.598488 35 H 6.796190 8.068383 8.396181 7.547217 6.170876 36 H 2.926051 4.245385 5.259630 5.275003 4.279028 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406645 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395725 3.874526 3.393473 2.146624 1.083823 41 H 8.344030 9.150907 8.790029 7.531560 6.537516 42 H 11.939726 12.955291 12.815452 11.634094 10.498739 43 H 11.007186 12.180943 12.313809 11.297202 10.025312 44 H 7.008940 8.169853 8.492950 7.736982 6.502708 45 H 5.355611 6.449362 6.740528 6.029419 4.845724 46 H 6.432133 7.417503 7.287121 6.130111 4.898571 47 H 6.784365 7.936840 8.077421 7.109347 5.797407 48 H 7.829517 8.930539 8.921488 7.809970 6.527732 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555796 5.486468 6.282427 7.062460 7.116632 33 H 3.025980 3.484065 3.852002 3.854790 3.435896 34 H 3.200845 3.615027 5.001345 5.883095 5.640078 35 H 2.739866 4.020297 4.968307 5.018289 4.062171 36 H 7.288110 8.332774 9.610358 10.006595 9.160152 37 H 8.325721 9.172552 10.535583 11.145399 10.466077 38 H 10.066723 10.690413 12.076610 12.870385 12.364822 39 H 8.213258 8.302433 9.607593 10.716211 10.653823 40 H 5.948193 6.225124 7.577952 8.564171 8.370319 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734891 3.973914 4.898675 4.949033 4.018680 45 H 3.456499 4.470859 5.686998 6.109056 5.412052 46 H 3.350391 3.701915 4.812316 5.528504 5.299697 47 H 4.010668 4.736856 5.666153 6.000053 5.444448 48 H 2.669735 3.181402 3.947201 4.292493 3.923314 31 32 33 34 35 31 C 0.000000 32 H 6.411567 0.000000 33 H 2.987857 4.162497 0.000000 34 H 4.436403 4.881006 4.865367 0.000000 35 H 2.792151 7.124613 4.746490 3.537606 0.000000 36 H 7.798890 8.815335 8.533858 5.318128 5.198803 37 H 9.084069 8.440415 9.244526 5.702691 6.800883 38 H 11.008043 9.191792 10.887759 7.081068 8.937807 39 H 9.484261 7.399786 9.493886 5.053136 8.091917 40 H 7.155993 6.464118 7.559634 2.810560 5.629107 41 H 3.371465 5.128792 4.055711 3.180202 4.515090 42 H 3.388367 7.825406 4.616123 6.935452 6.025883 43 H 2.133801 7.914581 3.969320 6.558044 4.529363 44 H 2.787697 5.163006 2.714210 3.617903 2.592949 45 H 4.094690 4.590161 3.807018 2.510082 3.091209 46 H 4.293676 7.291127 6.156071 2.657909 3.062331 47 H 4.447391 8.528204 6.766024 3.933990 2.517890 48 H 3.119812 7.773052 5.643884 3.751430 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309949 0.000000 38 H 4.712097 2.466652 0.000000 39 H 6.289134 4.958116 4.298250 0.000000 40 H 4.746989 4.295629 4.958570 2.481845 0.000000 41 H 8.267794 8.877837 10.191189 7.486469 5.567665 42 H 11.068917 12.228535 13.944793 11.703237 9.590484 43 H 9.643817 11.082739 13.086155 11.599294 9.273996 44 H 5.966016 7.004378 8.971582 8.267225 6.075377 45 H 4.824992 5.459959 7.269953 6.604357 4.538175 46 H 5.807189 6.867845 8.445872 6.358143 4.011364 47 H 5.388583 6.974368 8.872150 7.525491 5.128723 48 H 6.710517 8.108404 9.923093 8.076572 5.683627 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466633 5.945756 4.491567 0.000000 45 H 4.550932 7.164019 6.059293 1.779293 0.000000 46 H 3.530791 6.493090 6.136206 4.755742 4.369451 47 H 4.902370 6.922403 6.029082 4.927156 4.844574 48 H 3.520054 5.196624 4.635342 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722979 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219096313 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000045 0.000013 -0.000009 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 595. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2611 500. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000012 -0.000004372 -0.000002104 2 9 -0.000001165 -0.000001829 -0.000000516 3 9 0.000002003 0.000004327 0.000001537 4 8 0.000000786 0.000001252 0.000000466 5 7 -0.000002928 0.000001191 0.000001606 6 7 -0.000002955 0.000001796 0.000001918 7 7 -0.000003975 0.000003344 0.000003006 8 7 0.000000956 -0.000001298 -0.000000879 9 7 0.000001274 0.000001507 0.000000468 10 6 -0.000003817 0.000003316 0.000002523 11 6 -0.000003650 0.000001608 0.000001917 12 6 -0.000001727 -0.000000246 0.000000355 13 6 -0.000000250 -0.000000249 0.000000106 14 6 0.000001054 -0.000001336 -0.000001078 15 6 0.000002696 -0.000001198 -0.000001506 16 6 0.000000571 -0.000002222 -0.000001181 17 6 -0.000000040 -0.000003957 -0.000001870 18 6 0.000000395 -0.000002169 -0.000001390 19 6 0.000000906 0.000001030 -0.000000096 20 6 0.000000467 -0.000001410 -0.000000821 21 6 -0.000000189 -0.000002172 -0.000000971 22 6 -0.000000049 -0.000001463 -0.000000701 23 6 0.000001028 0.000000038 -0.000000048 24 6 0.000001632 0.000000955 -0.000000168 25 6 0.000001652 0.000000020 -0.000000462 26 6 0.000000256 0.000000766 0.000000129 27 6 0.000001033 0.000002232 0.000000867 28 6 0.000001171 0.000002895 0.000000900 29 6 0.000000596 0.000001853 0.000000752 30 6 -0.000000245 0.000000264 0.000000270 31 6 -0.000000373 -0.000000320 -0.000000203 32 1 -0.000004096 0.000004160 0.000003348 33 1 -0.000003487 0.000001431 0.000001759 34 1 0.000000736 0.000000821 0.000000223 35 1 0.000000350 -0.000002523 -0.000001298 36 1 -0.000000281 -0.000004902 -0.000002299 37 1 -0.000000891 -0.000003448 -0.000001437 38 1 -0.000000608 -0.000002068 -0.000000844 39 1 0.000002348 0.000002154 0.000000316 40 1 0.000002058 0.000000773 -0.000000274 41 1 0.000001500 0.000003033 0.000001019 42 1 0.000000748 0.000002364 0.000000919 43 1 -0.000000733 -0.000000542 -0.000000016 44 1 -0.000002700 -0.000001334 0.000000195 45 1 -0.000002285 -0.000000845 0.000000280 46 1 0.000003527 -0.000000213 -0.000001119 47 1 0.000003582 -0.000002235 -0.000002228 48 1 0.000003135 -0.000000779 -0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004902 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000057 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 19 44 DE= 5.00D-11 DEPred=-2.19D-11 R=-2.29D+00 Trust test=-2.29D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00163 0.00272 0.00347 0.00385 0.00671 Eigenvalues --- 0.00850 0.00989 0.01186 0.01347 0.01620 Eigenvalues --- 0.01677 0.01796 0.01888 0.02073 0.02101 Eigenvalues --- 0.02150 0.02161 0.02186 0.02193 0.02198 Eigenvalues --- 0.02209 0.02218 0.02220 0.02234 0.02241 Eigenvalues --- 0.02256 0.02264 0.02273 0.02300 0.02390 Eigenvalues --- 0.02487 0.02558 0.03240 0.03690 0.04551 Eigenvalues --- 0.04825 0.04999 0.05433 0.05542 0.05559 Eigenvalues --- 0.05667 0.05926 0.06524 0.06790 0.07320 Eigenvalues --- 0.07638 0.08253 0.08522 0.09401 0.12705 Eigenvalues --- 0.14711 0.15326 0.15880 0.15934 0.15979 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16021 0.16024 0.16128 0.16754 0.17169 Eigenvalues --- 0.18850 0.19629 0.20993 0.21942 0.22017 Eigenvalues --- 0.22840 0.22917 0.23224 0.23680 0.24096 Eigenvalues --- 0.24603 0.24735 0.24757 0.24957 0.24988 Eigenvalues --- 0.25131 0.25278 0.25943 0.26081 0.27576 Eigenvalues --- 0.28687 0.29092 0.29526 0.30665 0.32106 Eigenvalues --- 0.33210 0.33579 0.34244 0.34575 0.34613 Eigenvalues --- 0.34661 0.34710 0.34997 0.35393 0.35485 Eigenvalues --- 0.35511 0.35533 0.35544 0.35583 0.35643 Eigenvalues --- 0.35788 0.35858 0.36191 0.36293 0.37340 Eigenvalues --- 0.38854 0.39198 0.40198 0.42307 0.42520 Eigenvalues --- 0.42969 0.43625 0.45802 0.45998 0.46570 Eigenvalues --- 0.46909 0.47135 0.47225 0.47477 0.47717 Eigenvalues --- 0.48069 0.49106 0.49868 0.50645 0.52654 Eigenvalues --- 0.53086 0.53792 0.54114 0.56187 0.60079 Eigenvalues --- 0.64757 0.68379 1.29912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.54912095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.63186995D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10638 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02333 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000019 0.000004 NO Predicted change in Energy=-1.943487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963352 7.933982 6.651633 2 9 0 -2.033481 10.791895 2.892941 3 9 0 2.330433 9.570816 -0.073274 4 8 0 1.107539 8.410831 4.416123 5 7 0 1.139988 11.152623 5.064391 6 7 0 2.168751 10.875908 5.890110 7 7 0 2.738527 12.508541 4.434596 8 7 0 -0.478882 7.355816 6.488331 9 7 0 3.707011 4.241690 12.056720 10 6 0 3.100288 11.713517 5.476455 11 6 0 1.500072 12.121400 4.200887 12 6 0 -0.086698 10.387078 5.130331 13 6 0 -0.047049 9.169786 4.171170 14 6 0 -1.327772 8.298336 4.357737 15 6 0 -1.293611 7.068918 3.440055 16 6 0 -1.457887 7.852543 5.790805 17 6 0 -2.195276 7.250122 8.027584 18 6 0 -0.874477 7.014116 7.766720 19 6 0 2.936081 4.714004 11.333923 20 6 0 0.108861 6.431825 8.698279 21 6 0 -0.140713 6.388290 10.075657 22 6 0 0.780881 5.823545 10.942998 23 6 0 1.975859 5.299561 10.436797 24 6 0 2.241285 5.346987 9.064425 25 6 0 1.310566 5.910793 8.204373 26 6 0 0.048636 9.668731 2.734309 27 6 0 1.163737 9.371494 1.952153 28 6 0 1.248237 9.869673 0.660843 29 6 0 0.260976 10.664947 0.101224 30 6 0 -0.856144 10.968321 0.872965 31 6 0 -0.940069 10.468427 2.161392 32 1 0 4.072589 11.757359 5.945542 33 1 0 0.833757 12.504647 3.439967 34 1 0 1.010899 8.011556 5.298141 35 1 0 -2.196967 8.913813 4.110618 36 1 0 -2.752099 7.042077 8.928917 37 1 0 -1.053387 6.815279 10.477741 38 1 0 0.587735 5.792811 12.009294 39 1 0 3.170511 4.941069 8.680816 40 1 0 1.505600 5.946003 7.138824 41 1 0 1.961100 8.762103 2.357481 42 1 0 0.371487 11.034073 -0.911211 43 1 0 -1.661407 11.585873 0.492833 44 1 0 -0.929916 11.037470 4.890378 45 1 0 -0.180553 10.044668 6.162651 46 1 0 -0.400363 6.477148 3.649374 47 1 0 -2.176676 6.447450 3.604250 48 1 0 -1.273989 7.375095 2.391693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812494 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668731 4.225584 4.795385 0.000000 5 N 5.451274 3.862153 5.505894 2.817574 0.000000 6 N 5.964338 5.162251 6.106665 3.061930 1.347864 7 N 7.638931 5.300532 5.396079 4.410407 2.188717 8 N 2.556078 5.210590 7.473496 2.814931 4.366244 9 N 9.345680 12.642519 13.320335 9.083926 10.160870 10 C 7.241109 5.820612 5.998611 4.000386 2.080186 11 C 6.592631 3.995536 5.046130 3.737476 1.346784 12 C 4.075191 2.993285 5.795370 2.416992 1.447469 13 C 4.023025 2.865488 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438607 3.838770 15 C 3.721640 3.835010 5.633531 2.918726 5.023696 16 C 1.736111 4.167579 7.189664 2.963587 4.262295 17 C 1.717803 6.239784 9.565123 5.029760 5.927396 18 C 2.540270 6.274443 8.847241 4.135904 5.337405 19 C 8.191179 11.527684 12.412880 8.053947 9.164540 20 C 3.985440 7.569795 9.577515 4.821897 6.046015 21 C 4.698978 8.635144 10.919516 6.138333 7.032201 22 C 6.073635 9.869577 11.738884 7.028574 7.942673 23 C 6.757474 10.156294 11.350372 6.832459 7.988727 24 C 6.293040 9.274043 10.067087 5.681482 7.135723 25 C 4.977014 7.951045 9.107982 4.543374 6.112721 26 C 5.237066 2.371049 3.619214 2.352039 2.970230 27 C 6.417509 3.622820 2.345904 2.645218 3.585946 28 C 7.574559 4.074608 1.341414 4.031147 4.587909 29 C 7.795019 3.615845 2.347386 4.941261 5.063943 30 C 6.858611 2.344686 3.605920 4.790697 4.646134 31 C 5.538894 1.354749 4.061480 3.675624 3.636229 32 H 8.038734 6.894533 6.636431 4.725451 3.121263 33 H 6.754540 3.384348 4.815627 4.217483 2.135532 34 H 4.199122 4.773209 5.746701 0.972994 3.152397 35 H 2.829164 2.244250 6.199513 3.356499 4.130039 36 H 2.454820 7.142167 10.642655 6.093899 6.854159 37 H 4.420245 8.619934 11.417844 6.630129 7.275150 38 H 6.774907 10.722384 12.778841 8.048632 8.790008 39 H 7.120350 9.737207 9.938530 5.872198 7.468932 40 H 4.915379 7.350870 8.113814 3.694175 5.616567 41 H 6.586027 4.512588 2.588241 2.256095 3.703535 42 H 8.827703 4.507116 2.584710 5.983616 6.025983 43 H 7.277512 2.555260 4.507296 5.756749 5.379094 44 H 4.107130 2.295195 6.117090 3.357882 2.080395 45 H 3.526765 3.831801 6.739166 2.716425 2.043910 46 H 4.207712 4.675073 5.557530 2.569202 5.122013 47 H 3.480687 4.404619 6.602547 3.911531 5.938933 48 H 4.616643 3.535902 4.887649 3.292833 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445096 6.412497 0.000000 9 N 9.187283 11.286078 7.630625 0.000000 10 C 1.319266 1.359559 5.729215 9.974779 0.000000 11 C 2.202693 1.318435 5.644417 11.343480 2.086656 12 C 2.429664 3.600909 3.344626 10.006643 3.469312 13 C 3.282587 4.356158 2.974257 10.028011 4.252066 14 C 4.606270 5.853762 2.479595 10.053843 5.702869 15 C 5.699465 6.843738 3.168294 10.355982 6.710110 16 C 4.722616 6.413073 1.300666 8.886851 5.981881 17 C 6.062990 8.056237 2.307917 7.753811 7.380594 18 C 5.262731 7.371944 1.381134 6.861521 6.567225 19 C 8.257903 10.411270 6.490062 1.157518 9.128531 20 C 5.646134 7.875316 2.466388 5.387253 6.872049 21 C 6.556763 8.807330 3.730867 4.830888 7.746921 22 C 7.279027 9.533144 4.876362 3.507831 8.363882 23 C 7.197584 9.411560 5.083731 2.596176 8.185852 24 C 6.375775 8.542272 4.250995 3.510536 7.358269 25 C 5.544787 7.731789 2.869671 4.834194 6.657045 26 C 3.988891 4.265092 4.440781 11.390515 4.584004 27 C 4.333685 4.299251 5.228582 11.614018 4.653602 28 C 5.404174 4.840021 6.577388 12.945493 5.479049 29 C 6.098797 5.321205 7.231382 14.002403 6.168817 30 C 5.859205 5.289533 6.687665 13.825568 6.115618 31 C 4.871770 4.781380 5.350088 12.581141 5.372558 32 H 2.098720 2.151035 6.354847 9.693576 1.080432 33 H 3.230820 2.148826 6.125847 12.279270 3.148068 34 H 3.145722 4.894210 2.016430 8.195078 4.254628 35 H 5.106457 6.114420 3.321549 10.946516 6.145304 36 H 6.938830 8.957015 3.349986 7.703599 8.245743 37 H 6.922228 9.127510 4.066648 5.637191 8.139940 38 H 8.110604 10.349057 5.836239 3.483979 9.167643 39 H 6.634295 8.688131 4.894492 3.489082 7.492590 40 H 5.128647 7.204155 2.519698 5.651248 6.210533 41 H 4.121986 4.353688 4.999508 10.842398 4.442588 42 H 7.036558 6.029477 8.306981 15.014308 6.979274 43 H 6.656182 5.978983 7.432210 14.713273 6.893948 44 H 3.259954 3.978600 4.038745 10.910554 4.128325 45 H 2.506884 4.192597 2.724884 9.139352 3.744308 46 H 5.565100 6.844480 2.972860 9.620356 6.558379 47 H 6.612045 7.847644 3.467789 10.532208 7.686544 48 H 6.028854 6.828325 4.173130 11.315536 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332640 1.550278 0.000000 14 C 4.757849 2.549512 1.560284 0.000000 15 C 5.823324 3.914570 2.549920 1.534528 0.000000 16 C 5.431436 2.956392 2.519685 1.506435 2.483362 17 C 7.213083 4.762423 4.813722 3.913962 4.678810 18 C 6.666183 4.352932 4.273117 3.670949 4.347264 19 C 10.383248 8.933394 8.947519 8.927209 9.260079 20 C 7.384664 5.330340 5.292963 4.938430 5.479210 21 C 8.371000 6.359990 6.527516 6.144265 6.769316 22 C 9.253987 7.440808 7.598714 7.344159 7.883440 23 C 9.254752 7.635153 7.637335 7.540664 7.923034 24 C 8.372340 6.804346 6.617720 6.603147 6.862513 25 C 7.391580 5.607068 5.360119 5.240019 5.551731 26 C 3.205168 2.505047 1.524031 2.531403 3.009773 27 C 3.568180 3.563119 2.535888 3.625758 3.681612 28 C 4.203048 4.693196 3.806574 4.771996 4.693532 29 C 4.523699 5.048763 4.346821 5.122780 5.147423 30 C 4.237500 4.365210 3.842853 4.415302 4.688995 31 C 3.584152 3.090219 2.554047 3.111838 3.649196 32 H 3.129567 4.454425 5.178354 6.606804 7.553479 33 H 1.081597 2.861584 3.525872 4.817423 5.837195 34 H 4.281831 2.622210 1.931532 2.536924 3.106737 35 H 4.895392 2.768314 2.165949 1.093334 2.160867 36 H 8.138473 5.720371 5.872018 4.950008 5.679394 37 H 8.606624 6.502848 6.806560 6.303110 7.046352 38 H 10.092305 8.299535 8.558218 8.276059 8.865651 39 H 8.626545 7.271476 6.969336 7.084829 7.205671 40 H 6.838642 5.127632 4.648706 4.614749 4.772568 41 H 3.859478 3.810869 2.736482 3.877213 3.825178 42 H 5.346918 6.093338 5.429672 6.175237 6.117886 43 H 4.902183 5.042142 4.687621 5.084948 5.405948 44 H 2.748662 1.091606 2.187454 2.818661 4.240886 45 H 3.314489 1.091668 2.179275 2.761069 4.184079 46 H 5.981086 4.192752 2.765393 2.163005 1.091741 47 H 6.787353 4.713555 3.502545 2.171211 1.092239 48 H 5.787574 4.240501 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237273 5.764051 10.336345 6.786025 27 C 4.890335 7.259067 6.597025 10.623137 7.434019 28 C 6.140719 8.543343 7.946925 11.972652 8.815745 29 C 6.575367 8.973372 8.566076 12.990129 9.583936 30 C 5.852805 8.173547 7.947323 12.764368 9.096515 31 C 4.503734 6.807734 6.584547 11.501010 7.754050 32 H 6.771831 7.996013 7.091439 8.940646 7.186794 33 H 5.693869 7.604690 7.196165 11.288420 8.065636 34 H 2.522480 4.278925 3.262424 7.142187 3.856185 35 H 2.120273 4.255642 4.327229 9.806258 5.702959 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817355 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772838 4.023321 2.683260 4.600321 2.149140 41 H 4.929958 7.191080 6.352623 9.895161 7.004763 42 H 7.641058 10.040350 9.644634 14.016552 10.657953 43 H 6.484418 8.709548 8.627262 13.634101 9.850249 44 H 3.351608 5.078110 4.946089 9.820969 6.065570 45 H 2.564227 3.917470 3.498402 8.054281 4.423325 46 H 2.756047 4.794573 4.179193 8.561123 5.074722 47 H 2.696659 4.495611 4.398067 9.428307 5.583284 48 H 3.437404 5.712063 5.401929 10.235701 6.524958 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043167 9.094186 9.062680 7.972174 6.755455 27 C 8.751709 9.673149 9.446130 8.242705 7.147606 28 C 10.133505 11.059489 10.815944 9.594844 8.519475 29 C 10.860040 11.885013 11.770823 10.608549 9.453288 30 C 10.304274 11.426029 11.472662 10.406416 9.166393 31 C 8.939914 10.082321 10.183425 9.165262 7.896518 32 H 7.977259 8.427339 8.140688 7.360297 6.849337 33 H 9.076992 10.046661 10.108081 9.211284 8.148976 34 H 5.175505 6.058441 5.889979 4.774796 3.598498 35 H 6.796185 8.068379 8.396180 7.547220 6.170878 36 H 2.926054 4.245385 5.259625 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344031 9.150909 8.790038 7.531575 6.537531 42 H 11.939720 12.955288 12.815457 11.634106 10.498750 43 H 11.007174 12.180933 12.313807 11.297207 10.025318 44 H 7.008911 8.169825 8.492932 7.736975 6.502702 45 H 5.355586 6.449337 6.740510 6.029411 4.845718 46 H 6.432140 7.417512 7.287129 6.130118 4.898576 47 H 6.784376 7.936852 8.077432 7.109354 5.797412 48 H 7.829522 8.930544 8.921495 7.809977 6.527738 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555770 5.486431 6.282386 7.062423 7.116602 33 H 3.026018 3.484125 3.852066 3.854839 3.435922 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968305 5.018287 4.062169 36 H 7.288113 8.332778 9.610361 10.006596 9.160153 37 H 8.325707 9.172542 10.535573 11.145385 10.466059 38 H 10.066714 10.690409 12.076606 12.870378 12.364810 39 H 8.213272 8.302452 9.607614 10.716229 10.653837 40 H 5.948210 6.225143 7.577972 8.564189 8.370334 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973918 4.898680 4.949040 4.018685 45 H 3.456499 4.470859 5.686999 6.109059 5.412055 46 H 3.350395 3.701919 4.812320 5.528508 5.299700 47 H 4.010668 4.736857 5.666152 6.000052 5.444446 48 H 2.669736 3.181401 3.947200 4.292493 3.923315 31 32 33 34 35 31 C 0.000000 32 H 6.411542 0.000000 33 H 2.987876 4.162497 0.000000 34 H 4.436404 4.880995 4.865394 0.000000 35 H 2.792150 7.124607 4.746488 3.537609 0.000000 36 H 7.798891 8.815371 8.533850 5.318136 5.198804 37 H 9.084051 8.440415 9.244484 5.702685 6.800873 38 H 11.008030 9.191796 10.887728 7.081064 8.937801 39 H 9.484273 7.399815 9.493925 5.053147 8.091923 40 H 7.156007 6.464147 7.559677 2.810578 5.629114 41 H 3.371464 5.128755 4.055775 3.180202 4.515089 42 H 3.388367 7.825367 4.616171 6.935454 6.025880 43 H 2.133800 7.914553 3.969331 6.558044 4.529360 44 H 2.787700 5.163010 2.714193 3.617898 2.592945 45 H 4.094693 4.590170 3.807011 2.510076 3.091213 46 H 4.293679 7.291111 6.156106 2.657912 3.062330 47 H 4.447391 8.528194 6.766042 3.933996 2.517889 48 H 3.119815 7.773029 5.643915 3.751432 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712100 2.466653 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877831 10.191188 7.486490 5.567687 42 H 11.068918 12.228521 13.944786 11.703256 9.590502 43 H 9.643816 11.082718 13.086140 11.599306 9.274009 44 H 5.966013 7.004340 8.971548 8.267225 6.075383 45 H 4.825000 5.459926 7.269923 6.604355 4.538180 46 H 5.807183 6.867851 8.445881 6.358151 4.011367 47 H 5.388578 6.974379 8.872164 7.525497 5.128725 48 H 6.710515 8.108406 9.923099 8.076579 5.683632 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531499 0.000000 44 H 4.466635 5.945763 4.491572 0.000000 45 H 4.550931 7.164021 6.059297 1.779292 0.000000 46 H 3.530795 6.493093 6.136208 4.755738 4.369448 47 H 4.902371 6.922401 6.029080 4.927151 4.844574 48 H 3.520052 5.196623 4.635344 4.446887 4.747879 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217092783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000028 -0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1870. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2280 2083. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1870. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1630 132. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000029 -0.000004219 -0.000002109 2 9 -0.000001191 -0.000001859 -0.000000563 3 9 0.000002014 0.000004367 0.000001493 4 8 0.000000682 0.000001280 0.000000423 5 7 -0.000002743 0.000000993 0.000001413 6 7 -0.000003155 0.000002361 0.000001899 7 7 -0.000003926 0.000003156 0.000002705 8 7 0.000000589 -0.000001308 -0.000001017 9 7 0.000001151 0.000001597 0.000000309 10 6 -0.000003724 0.000003077 0.000002989 11 6 -0.000003626 0.000001774 0.000001960 12 6 -0.000002131 -0.000000427 0.000000514 13 6 0.000000083 0.000000225 -0.000000128 14 6 0.000000804 -0.000001666 -0.000001022 15 6 0.000002993 -0.000001169 -0.000001484 16 6 0.000000758 -0.000002275 -0.000001292 17 6 -0.000000000 -0.000003900 -0.000001915 18 6 0.000000491 -0.000002295 -0.000001191 19 6 0.000001413 0.000000717 0.000000472 20 6 0.000000668 -0.000001491 -0.000000933 21 6 -0.000000166 -0.000002264 -0.000001112 22 6 -0.000000171 -0.000001421 -0.000000679 23 6 0.000000758 0.000000203 -0.000000392 24 6 0.000001686 0.000000950 -0.000000200 25 6 0.000001338 0.000000249 -0.000000375 26 6 0.000000270 0.000000603 0.000000279 27 6 0.000000920 0.000002301 0.000000828 28 6 0.000001162 0.000002758 0.000001173 29 6 0.000000610 0.000001877 0.000000688 30 6 -0.000000258 0.000000282 0.000000194 31 6 -0.000000249 -0.000000402 0.000000152 32 1 -0.000004066 0.000004286 0.000003349 33 1 -0.000003507 0.000001254 0.000001667 34 1 0.000000692 0.000000879 0.000000166 35 1 0.000000307 -0.000002483 -0.000001322 36 1 -0.000000266 -0.000004879 -0.000002322 37 1 -0.000000907 -0.000003481 -0.000001408 38 1 -0.000000573 -0.000002123 -0.000000812 39 1 0.000002396 0.000002157 0.000000346 40 1 0.000002076 0.000000779 -0.000000230 41 1 0.000001517 0.000003061 0.000001000 42 1 0.000000723 0.000002369 0.000000916 43 1 -0.000000739 -0.000000520 -0.000000077 44 1 -0.000002550 -0.000001261 0.000000180 45 1 -0.000002160 -0.000000844 0.000000194 46 1 0.000003384 -0.000000191 -0.000001199 47 1 0.000003474 -0.000002298 -0.000002203 48 1 0.000003118 -0.000000780 -0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004879 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000420 RMS 0.000000089 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 19 45 DE= -4.55D-12 DEPred=-1.94D-11 R= 2.34D-01 Trust test= 2.34D-01 RLast= 9.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00162 0.00255 0.00341 0.00395 0.00682 Eigenvalues --- 0.00916 0.00995 0.01183 0.01345 0.01616 Eigenvalues --- 0.01729 0.01806 0.01902 0.02082 0.02101 Eigenvalues --- 0.02150 0.02161 0.02187 0.02194 0.02198 Eigenvalues --- 0.02209 0.02218 0.02220 0.02234 0.02241 Eigenvalues --- 0.02249 0.02264 0.02271 0.02299 0.02394 Eigenvalues --- 0.02486 0.02640 0.03281 0.03706 0.04550 Eigenvalues --- 0.04846 0.05051 0.05362 0.05565 0.05641 Eigenvalues --- 0.05669 0.05942 0.06516 0.06808 0.07528 Eigenvalues --- 0.07774 0.08259 0.08538 0.09344 0.12735 Eigenvalues --- 0.15090 0.15436 0.15869 0.15946 0.15979 Eigenvalues --- 0.15997 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16019 0.16029 0.16105 0.16804 0.17107 Eigenvalues --- 0.18857 0.19629 0.21024 0.21951 0.22023 Eigenvalues --- 0.22887 0.22960 0.23210 0.23690 0.24015 Eigenvalues --- 0.24560 0.24647 0.24756 0.24951 0.24993 Eigenvalues --- 0.25130 0.25243 0.25940 0.26058 0.27925 Eigenvalues --- 0.28710 0.29102 0.29552 0.30689 0.32311 Eigenvalues --- 0.33248 0.33453 0.34396 0.34570 0.34635 Eigenvalues --- 0.34662 0.34738 0.35007 0.35392 0.35484 Eigenvalues --- 0.35508 0.35528 0.35546 0.35586 0.35653 Eigenvalues --- 0.35790 0.35870 0.36273 0.36321 0.37196 Eigenvalues --- 0.38598 0.39423 0.40060 0.42364 0.42530 Eigenvalues --- 0.42947 0.43643 0.45805 0.46050 0.46587 Eigenvalues --- 0.46911 0.47062 0.47180 0.47334 0.47741 Eigenvalues --- 0.48085 0.48579 0.50145 0.50577 0.52758 Eigenvalues --- 0.53079 0.53832 0.54086 0.56250 0.60152 Eigenvalues --- 0.64820 0.69050 1.29844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.60571705D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40332 0.59668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 -0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53490 0.00000 -0.00000 0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 -0.00000 0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49148 0.00000 -0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 0.00000 2.58296 R30 2.04032 0.00000 -0.00000 0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R35 2.61886 0.00000 -0.00000 0.00000 -0.00000 2.61886 R36 2.05013 0.00000 -0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 -0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 -0.00000 0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 0.00000 2.61870 R48 2.62908 0.00000 -0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 -0.00000 0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 0.00000 -0.00000 1.91388 A4 2.10639 0.00000 -0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 -0.00000 0.00000 -0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 -0.00000 0.00000 1.95550 A9 2.00828 -0.00000 -0.00000 0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 -0.00000 0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 -0.00000 0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85650 -0.00000 -0.00000 0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 -0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 0.00000 1.90534 A21 1.91530 0.00000 -0.00000 0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 -0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 -0.00000 0.00000 1.92153 A25 1.90483 -0.00000 0.00000 -0.00000 0.00000 1.90483 A26 1.92529 -0.00000 -0.00000 0.00000 -0.00000 1.92529 A27 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88716 -0.00000 -0.00000 0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 -0.00000 0.00000 1.88908 A33 1.91540 0.00000 0.00000 -0.00000 0.00000 1.91540 A34 1.92619 -0.00000 -0.00000 0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 -0.00000 0.00000 -0.00000 1.92814 A36 1.90103 -0.00000 -0.00000 0.00000 -0.00000 1.90103 A37 1.89784 -0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 -0.00000 0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 -0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 -0.00000 -0.00000 0.00000 0.00000 2.16297 A42 1.92616 -0.00000 0.00000 -0.00000 0.00000 1.92616 A43 2.11156 0.00000 -0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 -0.00000 0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 -0.00000 0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 -0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 -0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 -0.00000 0.00000 2.09050 A50 2.08108 0.00000 -0.00000 0.00000 -0.00000 2.08108 A51 2.10562 0.00000 0.00000 0.00000 0.00000 2.10563 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 -0.00000 -0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 -0.00000 0.00000 -0.00000 0.00000 2.08748 A55 2.10443 0.00000 0.00000 -0.00000 0.00000 2.10443 A56 2.09123 -0.00000 -0.00000 0.00000 -0.00000 2.09123 A57 2.09061 0.00000 -0.00000 0.00000 -0.00000 2.09061 A58 2.09327 -0.00000 0.00000 -0.00000 0.00000 2.09327 A59 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 -0.00000 0.00000 -0.00000 0.00000 2.08849 A61 2.09112 -0.00000 0.00000 -0.00000 0.00000 2.09112 A62 2.10357 0.00000 -0.00000 0.00000 -0.00000 2.10357 A63 2.10432 0.00000 0.00000 -0.00000 0.00000 2.10432 A64 2.08205 -0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 -0.00000 -0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 0.00000 -0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 -0.00000 0.00000 -0.00000 2.12996 A68 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 A69 2.08818 -0.00000 -0.00000 0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 0.00000 0.00000 -0.00000 0.00000 2.07004 A73 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3.06859 D60 3.09260 -0.00000 -0.00000 -0.00000 -0.00000 3.09259 D61 -1.09540 -0.00000 -0.00000 -0.00000 -0.00000 -1.09540 D62 1.00012 -0.00000 -0.00000 -0.00000 -0.00000 1.00012 D63 2.35240 0.00000 -0.00001 0.00001 -0.00000 2.35240 D64 -0.81036 -0.00000 -0.00001 0.00000 -0.00000 -0.81036 D65 -1.79276 0.00000 -0.00001 0.00001 -0.00000 -1.79276 D66 1.32767 -0.00000 -0.00001 0.00000 -0.00000 1.32767 D67 0.28919 -0.00000 -0.00001 0.00001 -0.00000 0.28919 D68 -2.87357 -0.00000 -0.00001 0.00000 -0.00000 -2.87357 D69 -0.01243 0.00000 -0.00000 0.00000 0.00000 -0.01243 D70 -3.13869 0.00000 -0.00000 0.00000 -0.00000 -3.13869 D71 3.10266 -0.00000 0.00000 0.00000 0.00000 3.10266 D72 -0.02360 0.00000 0.00000 0.00000 0.00000 -0.02360 D73 2.85446 0.00000 0.00001 0.00000 0.00002 2.85448 D74 -0.28931 0.00000 0.00001 0.00000 0.00002 -0.28929 D75 -0.30319 0.00000 0.00001 0.00000 0.00002 -0.30317 D76 2.83623 0.00000 0.00002 0.00000 0.00002 2.83624 D77 3.12678 -0.00000 0.00000 -0.00000 0.00000 3.12678 D78 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-0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 -0.00000 0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 -0.00000 0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00162 -0.00000 0.00000 -0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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=-3.499451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963352 7.933990 6.651639 2 9 0 -2.033485 10.791893 2.892934 3 9 0 2.330432 9.570808 -0.073273 4 8 0 1.107536 8.410838 4.416127 5 7 0 1.139988 11.152625 5.064390 6 7 0 2.168736 10.875923 5.890132 7 7 0 2.738543 12.508524 4.434596 8 7 0 -0.478883 7.355821 6.488333 9 7 0 3.707017 4.241684 12.056712 10 6 0 3.100284 11.713519 5.476475 11 6 0 1.500090 12.121384 4.200874 12 6 0 -0.086702 10.387087 5.130327 13 6 0 -0.047052 9.169791 4.171170 14 6 0 -1.327775 8.298341 4.357740 15 6 0 -1.293615 7.068922 3.440059 16 6 0 -1.457888 7.852550 5.790809 17 6 0 -2.195275 7.250127 8.027588 18 6 0 -0.874476 7.014119 7.766722 19 6 0 2.936086 4.714000 11.333916 20 6 0 0.108863 6.431826 8.698279 21 6 0 -0.140717 6.388273 10.075655 22 6 0 0.780878 5.823526 10.942994 23 6 0 1.975863 5.299558 10.436793 24 6 0 2.241294 5.347003 9.064423 25 6 0 1.310574 5.910810 8.204373 26 6 0 0.048633 9.668730 2.734308 27 6 0 1.163735 9.371491 1.952153 28 6 0 1.248236 9.869666 0.660842 29 6 0 0.260975 10.664939 0.101220 30 6 0 -0.856145 10.968315 0.872959 31 6 0 -0.940072 10.468424 2.161388 32 1 0 4.072578 11.757366 5.945577 33 1 0 0.833789 12.504619 3.439935 34 1 0 1.010894 8.011562 5.298145 35 1 0 -2.196970 8.913818 4.110622 36 1 0 -2.752098 7.042084 8.928921 37 1 0 -1.053397 6.815248 10.477741 38 1 0 0.587727 5.792778 12.009289 39 1 0 3.170525 4.941098 8.680812 40 1 0 1.505613 5.946034 7.138825 41 1 0 1.961098 8.762102 2.357484 42 1 0 0.371487 11.034062 -0.911216 43 1 0 -1.661409 11.585865 0.492825 44 1 0 -0.929916 11.037481 4.890367 45 1 0 -0.180563 10.044681 6.162648 46 1 0 -0.400366 6.477153 3.649377 47 1 0 -2.176679 6.447454 3.604257 48 1 0 -1.273997 7.375098 2.391696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812497 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668729 4.225583 4.795385 0.000000 5 N 5.451273 3.862160 5.505896 2.817569 0.000000 6 N 5.964326 5.162259 6.106691 3.061940 1.347863 7 N 7.638930 5.300547 5.396074 4.410392 2.188717 8 N 2.556078 5.210593 7.473493 2.814929 4.366244 9 N 9.345681 12.642524 13.320326 9.083924 10.160871 10 C 7.241100 5.820624 5.998632 4.000385 2.080186 11 C 6.592635 3.995548 5.046112 3.737457 1.346784 12 C 4.075192 2.993285 5.795369 2.416991 1.447469 13 C 4.023025 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885196 2.438608 3.838770 15 C 3.721640 3.835006 5.633530 2.918729 5.023695 16 C 1.736111 4.167581 7.189662 2.963586 4.262294 17 C 1.717803 6.239788 9.565122 5.029758 5.927395 18 C 2.540271 6.274447 8.847238 4.135902 5.337406 19 C 8.191180 11.527689 12.412872 8.053944 9.164542 20 C 3.985440 7.569800 9.577511 4.821894 6.046016 21 C 4.698978 8.635156 10.919518 6.138336 7.032214 22 C 6.073635 9.869588 11.738884 7.028576 7.942685 23 C 6.757474 10.156299 11.350365 6.832457 7.988729 24 C 6.293041 9.274041 10.067073 5.681474 7.135712 25 C 4.977015 7.951043 9.107970 4.543365 6.112709 26 C 5.237066 2.371049 3.619214 2.352039 2.970233 27 C 6.417509 3.622820 2.345904 2.645218 3.585948 28 C 7.574560 4.074608 1.341414 4.031147 4.587913 29 C 7.795021 3.615845 2.347386 4.941261 5.063948 30 C 6.858614 2.344686 3.605920 4.790696 4.646140 31 C 5.538896 1.354749 4.061481 3.675623 3.636235 32 H 8.038721 6.894546 6.636465 4.725456 3.121263 33 H 6.754552 3.384361 4.815581 4.217455 2.135532 34 H 4.199118 4.773208 5.746700 0.972994 3.152393 35 H 2.829164 2.244250 6.199515 3.356499 4.130040 36 H 2.454819 7.142171 10.642653 6.093896 6.854158 37 H 4.420245 8.619952 11.417851 6.630136 7.275173 38 H 6.774907 10.722398 12.778844 8.048636 8.790027 39 H 7.120351 9.737200 9.938511 5.872186 7.468913 40 H 4.915380 7.350860 8.113795 3.694158 5.616543 41 H 6.586026 4.512588 2.588241 2.256095 3.703534 42 H 8.827705 4.507116 2.584710 5.983616 6.025988 43 H 7.277516 2.555261 4.507296 5.756749 5.379101 44 H 4.107139 2.295194 6.117085 3.357882 2.080396 45 H 3.526761 3.831798 6.739166 2.716427 2.043909 46 H 4.207713 4.675069 5.557525 2.569205 5.122011 47 H 3.480687 4.404616 6.602547 3.911532 5.938932 48 H 4.616643 3.535895 4.887651 3.292838 5.219228 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445093 6.412490 0.000000 9 N 9.187281 11.286064 7.630625 0.000000 10 C 1.319265 1.359560 5.729208 9.974766 0.000000 11 C 2.202693 1.318435 5.644413 11.343473 2.086656 12 C 2.429664 3.600910 3.344632 10.006652 3.469312 13 C 3.282595 4.356154 2.974258 10.028012 4.252070 14 C 4.606273 5.853759 2.479595 10.053843 5.702870 15 C 5.699473 6.843733 3.168292 10.355979 6.710114 16 C 4.722611 6.413069 1.300666 8.886851 5.981875 17 C 6.062978 8.056234 2.307917 7.753813 7.380582 18 C 5.262724 7.371938 1.381134 6.861522 6.567215 19 C 8.257900 10.411257 6.490062 1.157518 9.128519 20 C 5.646128 7.875308 2.466388 5.387254 6.872038 21 C 6.556766 8.807336 3.730869 4.830889 7.746922 22 C 7.279030 9.533148 4.876364 3.507831 8.363880 23 C 7.197580 9.411548 5.083731 2.596176 8.185840 24 C 6.375762 8.542245 4.250994 3.510536 7.358244 25 C 5.544772 7.731762 2.869669 4.834194 6.657020 26 C 3.988907 4.265094 4.440781 11.390514 4.584017 27 C 4.333707 4.299247 5.228580 11.614013 4.653618 28 C 5.404197 4.840021 6.577387 12.945487 5.479069 29 C 6.098817 5.321212 7.231381 14.002399 6.168838 30 C 5.859221 5.289545 6.687665 13.825568 6.115638 31 C 4.871783 4.781390 5.350089 12.581142 5.372573 32 H 2.098721 2.151035 6.354839 9.693558 1.080432 33 H 3.230820 2.148826 6.125844 12.279265 3.148068 34 H 3.145729 4.894197 2.016427 8.195077 4.254626 35 H 5.106457 6.114423 3.321549 10.946517 6.145306 36 H 6.938816 8.957013 3.349986 7.703602 8.245730 37 H 6.922238 9.127530 4.066652 5.637191 8.139950 38 H 8.110612 10.349069 5.836241 3.483979 9.167648 39 H 6.634276 8.688090 4.894490 3.489083 7.492557 40 H 5.128622 7.204114 2.519694 5.651248 6.210497 41 H 4.122009 4.353676 4.999505 10.842390 4.442602 42 H 7.036579 6.029486 8.306980 15.014303 6.979297 43 H 6.656196 5.978999 7.432211 14.713275 6.893967 44 H 3.259951 3.978604 4.038756 10.910568 4.128325 45 H 2.506877 4.192597 2.724891 9.139367 3.744304 46 H 5.565110 6.844469 2.972860 9.620353 6.558382 47 H 6.612050 7.847640 3.467786 10.532202 7.686546 48 H 6.028867 6.828323 4.173130 11.315534 6.890000 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332632 1.550278 0.000000 14 C 4.757845 2.549512 1.560284 0.000000 15 C 5.823316 3.914571 2.549921 1.534528 0.000000 16 C 5.431434 2.956394 2.519685 1.506435 2.483361 17 C 7.213086 4.762428 4.813723 3.913962 4.678809 18 C 6.666183 4.352939 4.273119 3.670949 4.347263 19 C 10.383243 8.933403 8.947521 8.927209 9.260077 20 C 7.384663 5.330349 5.292965 4.938430 5.479208 21 C 8.371014 6.360008 6.527523 6.144267 6.769313 22 C 9.253997 7.440825 7.598721 7.344161 7.883436 23 C 9.254748 7.635162 7.637337 7.540663 7.923031 24 C 8.372320 6.804346 6.617716 6.603144 6.862511 25 C 7.391559 5.607066 5.360114 5.240016 5.551730 26 C 3.205161 2.505047 1.524031 2.531403 3.009771 27 C 3.568164 3.563119 2.535887 3.625758 3.681611 28 C 4.203034 4.693195 3.806573 4.771997 4.693530 29 C 4.523694 5.048762 4.346820 5.122780 5.147420 30 C 4.237503 4.365209 3.842853 4.415302 4.688992 31 C 3.584155 3.090219 2.554047 3.111838 3.649193 32 H 3.129567 4.454426 5.178360 6.606807 7.553486 33 H 1.081597 2.861585 3.525856 4.817417 5.837179 34 H 4.281817 2.622212 1.931532 2.536922 3.106737 35 H 4.895394 2.768312 2.165949 1.093334 2.160867 36 H 8.138478 5.720376 5.872019 4.950007 5.679392 37 H 8.606651 6.502874 6.806573 6.303115 7.046348 38 H 10.092324 8.299557 8.558228 8.276062 8.865647 39 H 8.626513 7.271470 6.969327 7.084825 7.205670 40 H 6.838606 5.127620 4.648693 4.614745 4.772570 41 H 3.859455 3.810869 2.736482 3.877213 3.825178 42 H 5.346913 6.093337 5.429672 6.175238 6.117883 43 H 4.902191 5.042142 4.687620 5.084948 5.405945 44 H 2.748669 1.091605 2.187455 2.818665 4.240888 45 H 3.314491 1.091668 2.179275 2.761067 4.184079 46 H 5.981073 4.192754 2.765393 2.163005 1.091741 47 H 6.787347 4.713556 3.502545 2.171211 1.092239 48 H 5.787566 4.240501 2.809421 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610191 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229740 0.000000 21 C 4.715820 3.026315 2.502251 3.721980 1.400483 22 C 5.972773 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538796 4.937617 3.764483 2.456426 2.420365 25 C 4.154519 3.757127 2.486619 3.724069 1.399826 26 C 3.861388 6.237274 5.764051 10.336344 6.786025 27 C 4.890334 7.259066 6.597023 10.623132 7.434017 28 C 6.140719 8.543343 7.946923 11.972646 8.815743 29 C 6.575367 8.973373 8.566076 12.990126 9.583935 30 C 5.852806 8.173549 7.947325 12.764369 9.096516 31 C 4.503735 6.807736 6.584550 11.501012 7.754053 32 H 6.771824 7.995996 7.091424 8.940627 7.186778 33 H 5.693869 7.604701 7.196169 11.288416 8.065638 34 H 2.522476 4.278921 3.262420 7.142186 3.856182 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599956 2.934400 37 H 4.817358 2.737929 2.724185 4.589582 2.159709 38 H 6.862703 5.071776 4.650708 2.671082 3.405947 39 H 6.184730 5.877936 4.636272 2.673106 3.405342 40 H 3.772835 4.023324 2.683260 4.600322 2.149140 41 H 4.929956 7.191077 6.352620 9.895154 7.004759 42 H 7.641058 10.040351 9.644635 14.016548 10.657952 43 H 6.484420 8.709552 8.627265 13.634103 9.850252 44 H 3.351617 5.078123 4.946102 9.820983 6.065584 45 H 2.564228 3.917473 3.498410 8.054296 4.423337 46 H 2.756048 4.794573 4.179192 8.561120 5.074720 47 H 2.696658 4.495608 4.398063 9.428302 5.583280 48 H 3.437403 5.712062 5.401928 10.235699 6.524956 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043174 9.094191 9.062679 7.972167 6.755447 27 C 8.751712 9.673151 9.446126 8.242695 7.147595 28 C 10.133509 11.059490 10.815939 9.594833 8.519465 29 C 10.860046 11.885018 11.770821 10.608540 9.453279 30 C 10.304283 11.426036 11.472663 10.406409 9.166387 31 C 8.939923 10.082328 10.183426 9.165257 7.896513 32 H 7.977252 8.427331 8.140670 7.360268 6.849309 33 H 9.077011 10.046675 10.108078 9.211265 8.148957 34 H 5.175508 6.058443 5.889977 4.774789 3.598489 35 H 6.796188 8.068382 8.396180 7.547218 6.170876 36 H 2.926052 4.245385 5.259628 5.275000 4.279025 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344032 9.150909 8.790032 7.531563 6.537519 42 H 11.939726 12.955292 12.815454 11.634096 10.498740 43 H 11.007184 12.180942 12.313809 11.297202 10.025313 44 H 7.008936 8.169849 8.492946 7.736980 6.502705 45 H 5.355607 6.449358 6.740524 6.029417 4.845721 46 H 6.432136 7.417508 7.287127 6.130117 4.898576 47 H 6.784367 7.936844 8.077426 7.109353 5.797412 48 H 7.829519 8.930542 8.921493 7.809976 6.527737 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555788 5.486456 6.282416 7.062452 7.116626 33 H 3.025995 3.484085 3.852026 3.854810 3.435910 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739867 4.020297 4.968307 5.018289 4.062171 36 H 7.288114 8.332777 9.610360 10.006598 9.160155 37 H 8.325719 9.172551 10.535582 11.145398 10.466074 38 H 10.066723 10.690414 12.076611 12.870386 12.364821 39 H 8.213260 8.302436 9.607597 10.716214 10.653825 40 H 5.948195 6.225126 7.577954 8.564173 8.370321 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734891 3.973915 4.898676 4.949035 4.018681 45 H 3.456499 4.470859 5.686999 6.109058 5.412053 46 H 3.350391 3.701914 4.812315 5.528502 5.299695 47 H 4.010668 4.736856 5.666152 6.000051 5.444445 48 H 2.669735 3.181402 3.947200 4.292491 3.923311 31 32 33 34 35 31 C 0.000000 32 H 6.411561 0.000000 33 H 2.987868 4.162497 0.000000 34 H 4.436404 4.880996 4.865374 0.000000 35 H 2.792151 7.124609 4.746491 3.537607 0.000000 36 H 7.798894 8.815351 8.533864 5.318132 5.198803 37 H 9.084066 8.440418 9.244518 5.702691 6.800879 38 H 11.008042 9.191795 10.887753 7.081068 8.937805 39 H 9.484263 7.399778 9.493892 5.053138 8.091919 40 H 7.155995 6.464111 7.559641 2.810561 5.629109 41 H 3.371464 5.128778 4.055732 3.180202 4.515090 42 H 3.388367 7.825398 4.616144 6.935453 6.025883 43 H 2.133801 7.914576 3.969330 6.558044 4.529362 44 H 2.787697 5.163008 2.714204 3.617901 2.592947 45 H 4.094691 4.590165 3.807016 2.510080 3.091207 46 H 4.293674 7.291119 6.156083 2.657913 3.062330 47 H 4.447389 8.528198 6.766031 3.933995 2.517890 48 H 3.119810 7.773043 5.643896 3.751434 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309953 0.000000 38 H 4.712097 2.466652 0.000000 39 H 6.289131 4.958116 4.298251 0.000000 40 H 4.746985 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877837 10.191191 7.486473 5.567668 42 H 11.068919 12.228533 13.944794 11.703241 9.590486 43 H 9.643820 11.082735 13.086153 11.599296 9.273998 44 H 5.966025 7.004373 8.971577 8.267223 6.075376 45 H 4.825002 5.459955 7.269949 6.604355 4.538173 46 H 5.807183 6.867847 8.445876 6.358151 4.011370 47 H 5.388575 6.974369 8.872153 7.525498 5.128729 48 H 6.710513 8.108404 9.923096 8.076578 5.683633 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466633 5.945758 4.491568 0.000000 45 H 4.550933 7.164020 6.059294 1.779292 0.000000 46 H 3.530792 6.493087 6.136203 4.755741 4.369451 47 H 4.902371 6.922400 6.029079 4.927154 4.844573 48 H 3.520055 5.196621 4.635339 4.446886 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217271200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1282 695. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1359 732. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000000 -0.000004300 -0.000002119 2 9 -0.000001163 -0.000001854 -0.000000535 3 9 0.000001947 0.000004364 0.000001563 4 8 0.000000756 0.000001271 0.000000382 5 7 -0.000002905 0.000001190 0.000001303 6 7 -0.000002927 0.000001825 0.000001944 7 7 -0.000004259 0.000003149 0.000002882 8 7 0.000000829 -0.000001378 -0.000000820 9 7 0.000001227 0.000001541 0.000000413 10 6 -0.000003681 0.000003329 0.000002704 11 6 -0.000003436 0.000001918 0.000001992 12 6 -0.000002010 -0.000000387 0.000000439 13 6 -0.000000010 -0.000000040 0.000000123 14 6 0.000000926 -0.000001557 -0.000001056 15 6 0.000002878 -0.000001169 -0.000001461 16 6 0.000000540 -0.000002189 -0.000001310 17 6 0.000000049 -0.000003927 -0.000001938 18 6 0.000000423 -0.000002246 -0.000001234 19 6 0.000001041 0.000000948 0.000000074 20 6 0.000000546 -0.000001431 -0.000000875 21 6 -0.000000156 -0.000002221 -0.000001082 22 6 0.000000003 -0.000001458 -0.000000727 23 6 0.000000914 0.000000112 -0.000000213 24 6 0.000001632 0.000000916 -0.000000069 25 6 0.000001490 0.000000120 -0.000000369 26 6 0.000000206 0.000000670 0.000000297 27 6 0.000001144 0.000002216 0.000000721 28 6 0.000001185 0.000002845 0.000000955 29 6 0.000000568 0.000001867 0.000000771 30 6 -0.000000163 0.000000254 0.000000178 31 6 -0.000000495 -0.000000207 -0.000000110 32 1 -0.000004075 0.000004193 0.000003345 33 1 -0.000003486 0.000001307 0.000001795 34 1 0.000000678 0.000000864 0.000000195 35 1 0.000000304 -0.000002476 -0.000001332 36 1 -0.000000258 -0.000004887 -0.000002329 37 1 -0.000000879 -0.000003441 -0.000001421 38 1 -0.000000574 -0.000002071 -0.000000840 39 1 0.000002341 0.000002144 0.000000335 40 1 0.000002055 0.000000754 -0.000000271 41 1 0.000001520 0.000003027 0.000001044 42 1 0.000000736 0.000002352 0.000000959 43 1 -0.000000710 -0.000000551 -0.000000023 44 1 -0.000002636 -0.000001279 0.000000166 45 1 -0.000002215 -0.000000869 0.000000295 46 1 0.000003465 -0.000000205 -0.000001163 47 1 0.000003510 -0.000002270 -0.000002207 48 1 0.000003128 -0.000000765 -0.000001374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004887 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000040 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 19 46 DE= -3.77D-11 DEPred=-3.50D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00265 0.00338 0.00371 0.00656 Eigenvalues --- 0.00808 0.00985 0.01179 0.01338 0.01621 Eigenvalues --- 0.01680 0.01799 0.01898 0.02079 0.02101 Eigenvalues --- 0.02150 0.02161 0.02186 0.02193 0.02197 Eigenvalues --- 0.02209 0.02218 0.02220 0.02234 0.02241 Eigenvalues --- 0.02254 0.02265 0.02270 0.02298 0.02389 Eigenvalues --- 0.02487 0.02593 0.03282 0.03679 0.04550 Eigenvalues --- 0.04874 0.05021 0.05430 0.05541 0.05575 Eigenvalues --- 0.05668 0.05914 0.06525 0.06859 0.07318 Eigenvalues --- 0.07674 0.08256 0.08536 0.09404 0.12738 Eigenvalues --- 0.14764 0.15327 0.15867 0.15932 0.15982 Eigenvalues --- 0.15998 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16019 0.16026 0.16138 0.16768 0.17232 Eigenvalues --- 0.18846 0.19693 0.20909 0.21962 0.22015 Eigenvalues --- 0.22841 0.22918 0.23248 0.23663 0.24130 Eigenvalues --- 0.24555 0.24667 0.24764 0.24951 0.24989 Eigenvalues --- 0.25093 0.25314 0.25944 0.26095 0.27898 Eigenvalues --- 0.28680 0.29106 0.29547 0.30653 0.32312 Eigenvalues --- 0.33230 0.33628 0.34320 0.34580 0.34614 Eigenvalues --- 0.34659 0.34719 0.35009 0.35394 0.35483 Eigenvalues --- 0.35513 0.35525 0.35545 0.35579 0.35659 Eigenvalues --- 0.35825 0.35882 0.36285 0.36326 0.37327 Eigenvalues --- 0.38814 0.39242 0.40181 0.42349 0.42530 Eigenvalues --- 0.43011 0.43596 0.45806 0.45982 0.46564 Eigenvalues --- 0.46907 0.47147 0.47215 0.47616 0.47739 Eigenvalues --- 0.48064 0.49346 0.49998 0.50599 0.52437 Eigenvalues --- 0.53082 0.53918 0.54138 0.56300 0.60114 Eigenvalues --- 0.64756 0.68709 1.29912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.44248225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56189194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -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 0.000031 0.000004 NO Predicted change in Energy=-1.740273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963340 7.934012 6.651643 2 9 0 -2.033484 10.791883 2.892935 3 9 0 2.330444 9.570825 -0.073269 4 8 0 1.107546 8.410839 4.416128 5 7 0 1.139976 11.152636 5.064387 6 7 0 2.168746 10.875927 5.890100 7 7 0 2.738501 12.508570 4.434589 8 7 0 -0.478879 7.355809 6.488331 9 7 0 3.706995 4.241647 12.056713 10 6 0 3.100274 11.713545 5.476442 11 6 0 1.500047 12.121419 4.200884 12 6 0 -0.086703 10.387081 5.130330 13 6 0 -0.047045 9.169788 4.171171 14 6 0 -1.327764 8.298331 4.357737 15 6 0 -1.293592 7.068909 3.440061 16 6 0 -1.457881 7.852546 5.790807 17 6 0 -2.195267 7.250150 8.027594 18 6 0 -0.874472 7.014123 7.766724 19 6 0 2.936069 4.713971 11.333918 20 6 0 0.108862 6.431823 8.698281 21 6 0 -0.140701 6.388308 10.075661 22 6 0 0.780889 5.823553 10.943001 23 6 0 1.975852 5.299538 10.436795 24 6 0 2.241267 5.346945 9.064420 25 6 0 1.310552 5.910761 8.204370 26 6 0 0.048640 9.668731 2.734309 27 6 0 1.163744 9.371499 1.952156 28 6 0 1.248244 9.869676 0.660845 29 6 0 0.260980 10.664943 0.101223 30 6 0 -0.856144 10.968311 0.872961 31 6 0 -0.940069 10.468419 2.161389 32 1 0 4.072577 11.757394 5.945525 33 1 0 0.833726 12.504663 3.439969 34 1 0 1.010905 8.011561 5.298144 35 1 0 -2.196962 8.913802 4.110612 36 1 0 -2.752088 7.042118 8.928931 37 1 0 -1.053363 6.815320 10.477749 38 1 0 0.587752 5.792834 12.009299 39 1 0 3.170481 4.941004 8.680807 40 1 0 1.505577 5.945956 7.138818 41 1 0 1.961110 8.762114 2.357487 42 1 0 0.371490 11.034067 -0.911213 43 1 0 -1.661410 11.585858 0.492827 44 1 0 -0.929926 11.037465 4.890375 45 1 0 -0.180556 10.044673 6.162651 46 1 0 -0.400342 6.477144 3.649390 47 1 0 -2.176655 6.447438 3.604253 48 1 0 -1.273964 7.375080 2.391698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812478 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668726 4.225584 4.795386 0.000000 5 N 5.451250 3.862149 5.505892 2.817578 0.000000 6 N 5.964320 5.162247 6.106653 3.061927 1.347864 7 N 7.638907 5.300523 5.396076 4.410414 2.188717 8 N 2.556078 5.210592 7.473498 2.814935 4.366257 9 N 9.345679 12.642528 13.320341 9.083933 10.160905 10 C 7.241090 5.820605 5.998598 4.000387 2.080186 11 C 6.592604 3.995528 5.046134 3.737484 1.346784 12 C 4.075166 2.993285 5.795370 2.416992 1.447469 13 C 4.023016 2.865488 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438607 3.838770 15 C 3.721655 3.835013 5.633534 2.918723 5.023696 16 C 1.736111 4.167575 7.189664 2.963588 4.262294 17 C 1.717803 6.239774 9.565123 5.029758 5.927381 18 C 2.540270 6.274440 8.847242 4.135905 5.337408 19 C 8.191178 11.527692 12.412886 8.053953 9.164573 20 C 3.985440 7.569797 9.577518 4.821900 6.046029 21 C 4.698978 8.635141 10.919512 6.138328 7.032200 22 C 6.073635 9.869577 11.738882 7.028572 7.942680 23 C 6.757473 10.156301 11.350377 6.832465 7.988755 24 C 6.293039 9.274054 10.067098 5.681495 7.135766 25 C 4.977013 7.951055 9.107993 4.543389 6.112761 26 C 5.237058 2.371049 3.619214 2.352039 2.970227 27 C 6.417505 3.622820 2.345904 2.645219 3.585944 28 C 7.574555 4.074608 1.341414 4.031147 4.587907 29 C 7.795013 3.615845 2.347386 4.941261 5.063939 30 C 6.858601 2.344686 3.605920 4.790697 4.646130 31 C 5.538883 1.354749 4.061480 3.675624 3.636225 32 H 8.038717 6.894526 6.636414 4.725451 3.121263 33 H 6.754510 3.384340 4.815642 4.217494 2.135533 34 H 4.199118 4.773209 5.746700 0.972993 3.152405 35 H 2.829162 2.244249 6.199511 3.356499 4.130039 36 H 2.454820 7.142155 10.642654 6.093896 6.854139 37 H 4.420246 8.619924 11.417834 6.630118 7.275132 38 H 6.774907 10.722381 12.778835 8.048626 8.790007 39 H 7.120348 9.737222 9.938548 5.872218 7.468991 40 H 4.915376 7.350883 8.113832 3.694201 5.616622 41 H 6.586026 4.512588 2.588242 2.256095 3.703534 42 H 8.827696 4.507116 2.584710 5.983616 6.025979 43 H 7.277500 2.555260 4.507296 5.756749 5.379090 44 H 4.107098 2.295194 6.117091 3.357882 2.080395 45 H 3.526739 3.831802 6.739165 2.716425 2.043911 46 H 4.207724 4.675078 5.557539 2.569201 5.122014 47 H 3.480712 4.404620 6.602549 3.911530 5.938933 48 H 4.616658 3.535909 4.887649 3.292826 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445112 6.412513 0.000000 9 N 9.187328 11.286132 7.630624 0.000000 10 C 1.319266 1.359559 5.729233 9.974835 0.000000 11 C 2.202693 1.318435 5.644431 11.343521 2.086656 12 C 2.429665 3.600909 3.344634 10.006663 3.469312 13 C 3.282584 4.356159 2.974261 10.028019 4.252064 14 C 4.606270 5.853762 2.479594 10.053841 5.702869 15 C 5.699461 6.843739 3.168283 10.355963 6.710108 16 C 4.722617 6.413073 1.300666 8.886851 5.981882 17 C 6.062982 8.056223 2.307918 7.753811 7.380585 18 C 5.262739 7.371950 1.381134 6.861521 6.567234 19 C 8.257945 10.411319 6.490061 1.157518 9.128584 20 C 5.646155 7.875337 2.466388 5.387253 6.872073 21 C 6.556767 8.807333 3.730866 4.830889 7.746928 22 C 7.279041 9.533159 4.876362 3.507831 8.363900 23 C 7.197621 9.411602 5.083730 2.596176 8.185897 24 C 6.375830 8.542333 4.250995 3.510536 7.358334 25 C 5.544837 7.731841 2.869672 4.834194 6.657101 26 C 3.988883 4.265089 4.440784 11.390523 4.583997 27 C 4.333675 4.299249 5.228585 11.614025 4.653592 28 C 5.404162 4.840017 6.577391 12.945500 5.479037 29 C 6.098786 5.321197 7.231384 14.002411 6.168804 30 C 5.859196 5.289523 6.687667 13.825577 6.115607 31 C 4.871763 4.781372 5.350090 12.581150 5.372549 32 H 2.098720 2.151035 6.354866 9.693643 1.080432 33 H 3.230820 2.148825 6.125858 12.279307 3.148068 34 H 3.145728 4.894222 2.016435 8.195084 4.254638 35 H 5.106458 6.114418 3.321550 10.946518 6.145304 36 H 6.938818 8.956996 3.349986 7.703598 8.245729 37 H 6.922213 9.127492 4.066647 5.637191 8.139925 38 H 8.110608 10.349060 5.836238 3.483979 9.167650 39 H 6.634368 8.688212 4.894493 3.489082 7.492676 40 H 5.128714 7.204225 2.519699 5.651248 6.210607 41 H 4.121975 4.353690 4.999511 10.842404 4.442580 42 H 7.036547 6.029468 8.306983 15.014316 6.979261 43 H 6.656174 5.978971 7.432211 14.713282 6.893936 44 H 3.259956 3.978598 4.038750 10.910572 4.128326 45 H 2.506887 4.192598 2.724894 9.139372 3.744310 46 H 5.565096 6.844485 2.972845 9.620330 6.558379 47 H 6.612044 7.847645 3.467779 10.532186 7.686544 48 H 6.028847 6.828323 4.173121 11.315515 6.889984 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332642 1.550278 0.000000 14 C 4.757849 2.549512 1.560284 0.000000 15 C 5.823326 3.914570 2.549920 1.534528 0.000000 16 C 5.431434 2.956388 2.519684 1.506435 2.483362 17 C 7.213066 4.762407 4.813716 3.913962 4.678817 18 C 6.666186 4.352930 4.273117 3.670948 4.347260 19 C 10.383286 8.933412 8.947526 8.927207 9.260062 20 C 7.384679 5.330347 5.292966 4.938428 5.479200 21 C 8.370999 6.359985 6.527512 6.144263 6.769310 22 C 9.253996 7.440810 7.598713 7.344157 7.883431 23 C 9.254784 7.635168 7.637341 7.540662 7.923018 24 C 8.372388 6.804372 6.617732 6.603145 6.862492 25 C 7.391622 5.607093 5.360132 5.240018 5.551712 26 C 3.205168 2.505047 1.524031 2.531403 3.009775 27 C 3.568184 3.563119 2.535888 3.625758 3.681614 28 C 4.203050 4.693196 3.806574 4.771997 4.693535 29 C 4.523697 5.048763 4.346821 5.122780 5.147426 30 C 4.237495 4.365210 3.842853 4.415301 4.688999 31 C 3.584148 3.090220 2.554047 3.111838 3.649199 32 H 3.129567 4.454426 5.178351 6.606804 7.553476 33 H 1.081597 2.861584 3.525877 4.817423 5.837200 34 H 4.281842 2.622214 1.931532 2.536923 3.106730 35 H 4.895389 2.768315 2.165949 1.093334 2.160867 36 H 8.138451 5.720352 5.872011 4.950008 5.679403 37 H 8.606603 6.502830 6.806550 6.303108 7.046351 38 H 10.092304 8.299530 8.558214 8.276056 8.865644 39 H 8.626611 7.271513 6.969354 7.084828 7.205646 40 H 6.838701 5.127668 4.648726 4.614749 4.772544 41 H 3.859485 3.810868 2.736483 3.877214 3.825179 42 H 5.346916 6.093338 5.429672 6.175237 6.117889 43 H 4.902176 5.042143 4.687621 5.084947 5.405952 44 H 2.748659 1.091606 2.187453 2.818658 4.240885 45 H 3.314488 1.091668 2.179275 2.761071 4.184079 46 H 5.981093 4.192752 2.765395 2.163005 1.091741 47 H 6.787354 4.713555 3.502545 2.171211 1.092239 48 H 5.787575 4.240501 2.809418 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224312 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595350 2.535447 1.474387 4.229740 0.000000 21 C 4.715817 3.026316 2.502250 3.721979 1.400482 22 C 5.972771 4.403666 3.774441 2.455360 2.420821 23 C 6.316135 5.196861 4.265375 1.438658 2.791083 24 C 5.538797 4.937613 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486618 3.724069 1.399826 26 C 3.861388 6.237269 5.764050 10.336352 6.786027 27 C 4.890336 7.259065 6.597026 10.623143 7.434022 28 C 6.140720 8.543341 7.946925 11.972658 8.815748 29 C 6.575366 8.973368 8.566075 12.990136 9.583938 30 C 5.852803 8.173540 7.947321 12.764376 9.096516 31 C 4.503732 6.807727 6.584546 11.501018 7.754052 32 H 6.771834 7.996006 7.091451 8.940707 7.186822 33 H 5.693865 7.604671 7.196165 11.288453 8.065647 34 H 2.522480 4.278923 3.262424 7.142193 3.856188 35 H 2.120274 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599952 2.934399 37 H 4.817354 2.737934 2.724185 4.589582 2.159709 38 H 6.862700 5.071778 4.650708 2.671082 3.405947 39 H 6.184732 5.877932 4.636271 2.673105 3.405342 40 H 3.772838 4.023318 2.683259 4.600322 2.149140 41 H 4.929960 7.191079 6.352625 9.895167 7.004766 42 H 7.641057 10.040346 9.644634 14.016559 10.657955 43 H 6.484415 8.709540 8.627260 13.634109 9.850250 44 H 3.351600 5.078089 4.946084 9.820986 6.065573 45 H 2.564224 3.917452 3.498400 8.054300 4.423332 46 H 2.756046 4.794577 4.179185 8.561098 5.074707 47 H 2.696662 4.495624 4.398065 9.428286 5.583275 48 H 3.437404 5.712070 5.401925 10.235683 6.524948 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043163 9.094184 9.062686 7.972186 6.755466 27 C 8.751705 9.673147 9.446135 8.242717 7.147617 28 C 10.133502 11.059487 10.815949 9.594856 8.519487 29 C 10.860036 11.885012 11.770829 10.608560 9.453298 30 C 10.304271 11.426028 11.472668 10.406427 9.166403 31 C 8.939911 10.082320 10.183431 9.165273 7.896528 32 H 7.977269 8.427362 8.140740 7.360370 6.849399 33 H 9.076989 10.046667 10.108108 9.211327 8.149014 34 H 5.175501 6.058439 5.889984 4.774809 3.598513 35 H 6.796186 8.068380 8.396181 7.547221 6.170880 36 H 2.926056 4.245386 5.259625 5.274994 4.279019 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344027 9.150907 8.790043 7.531588 6.537544 42 H 11.939716 12.955286 12.815462 11.634117 10.498760 43 H 11.007171 12.180932 12.313813 11.297218 10.025327 44 H 7.008904 8.169825 8.492945 7.736998 6.502723 45 H 5.355581 6.449339 6.740526 6.029439 4.845745 46 H 6.432128 7.417496 7.287106 6.130090 4.898550 47 H 6.784374 7.936845 8.077414 7.109328 5.797388 48 H 7.829515 8.930534 8.921478 7.809956 6.527719 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555761 5.486419 6.282370 7.062407 7.116589 33 H 3.026025 3.484138 3.852079 3.854846 3.435923 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739864 4.020294 4.968302 5.018284 4.062166 36 H 7.288107 8.332775 9.610358 10.006591 9.160145 37 H 8.325697 9.172532 10.535563 11.145375 10.466050 38 H 10.066709 10.690403 12.076600 12.870373 12.364806 39 H 8.213289 8.302471 9.607632 10.716246 10.653854 40 H 5.948228 6.225163 7.577990 8.564205 8.370349 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973919 4.898681 4.949042 4.018687 45 H 3.456500 4.470858 5.686999 6.109059 5.412056 46 H 3.350401 3.701927 4.812329 5.528517 5.299708 47 H 4.010669 4.736858 5.666154 6.000053 5.444447 48 H 2.669737 3.181400 3.947200 4.292496 3.923321 31 32 33 34 35 31 C 0.000000 32 H 6.411533 0.000000 33 H 2.987876 4.162496 0.000000 34 H 4.436405 4.881004 4.865406 0.000000 35 H 2.792147 7.124607 4.746485 3.537609 0.000000 36 H 7.798883 8.815361 8.533825 5.318133 5.198804 37 H 9.084042 8.440403 9.244462 5.702675 6.800873 38 H 11.008027 9.191807 10.887725 7.081059 8.937802 39 H 9.484289 7.399913 9.493985 5.053167 8.091924 40 H 7.156022 6.464227 7.559729 2.810605 5.629115 41 H 3.371464 5.128743 4.055791 3.180202 4.515088 42 H 3.388367 7.825349 4.616178 6.935454 6.025877 43 H 2.133800 7.914540 3.969327 6.558044 4.529356 44 H 2.787701 5.163010 2.714188 3.617900 2.592944 45 H 4.094694 4.590173 3.807009 2.510079 3.091218 46 H 4.293685 7.291110 6.156117 2.657903 3.062330 47 H 4.447392 8.528193 6.766045 3.933991 2.517888 48 H 3.119820 7.773021 5.643922 3.751422 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309966 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289123 4.958116 4.298251 0.000000 40 H 4.746976 4.295629 4.958571 2.481847 0.000000 41 H 8.267799 8.877821 10.191182 7.486510 5.567709 42 H 11.068913 12.228511 13.944781 11.703274 9.590518 43 H 9.643806 11.082708 13.086137 11.599322 9.274023 44 H 5.965987 7.004320 8.971542 8.267258 6.075413 45 H 4.824978 5.459907 7.269918 6.604392 4.538218 46 H 5.807190 6.867845 8.445868 6.358118 4.011334 47 H 5.388595 6.974387 8.872161 7.525464 5.128691 48 H 6.710524 8.108405 9.923091 8.076553 5.683608 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531499 0.000000 44 H 4.466636 5.945765 4.491574 0.000000 45 H 4.550930 7.164022 6.059298 1.779292 0.000000 46 H 3.530802 6.493102 6.136216 4.755737 4.369445 47 H 4.902372 6.922402 6.029080 4.927148 4.844575 48 H 3.520048 5.196626 4.635350 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367501 0.0722976 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215481272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000005 0.000010 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2923 2749. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2768 371. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000039 -0.000004304 -0.000002085 2 9 -0.000001189 -0.000001854 -0.000000573 3 9 0.000001967 0.000004368 0.000001522 4 8 0.000000684 0.000001366 0.000000366 5 7 -0.000002789 0.000000746 0.000001441 6 7 -0.000003112 0.000002336 0.000001831 7 7 -0.000003921 0.000003070 0.000002826 8 7 0.000000678 -0.000001240 -0.000001017 9 7 0.000001178 0.000001599 0.000000345 10 6 -0.000003708 0.000003172 0.000002878 11 6 -0.000003408 0.000002079 0.000002065 12 6 -0.000002223 -0.000000359 0.000000490 13 6 0.000000167 0.000000147 -0.000000205 14 6 0.000000697 -0.000001707 -0.000001037 15 6 0.000003011 -0.000001153 -0.000001468 16 6 0.000000796 -0.000002282 -0.000001342 17 6 -0.000000011 -0.000003906 -0.000001984 18 6 0.000000416 -0.000002292 -0.000001119 19 6 0.000001196 0.000000831 0.000000273 20 6 0.000000684 -0.000001481 -0.000000944 21 6 -0.000000157 -0.000002265 -0.000001046 22 6 -0.000000001 -0.000001480 -0.000000703 23 6 0.000000836 0.000000166 -0.000000364 24 6 0.000001740 0.000000881 0.000000043 25 6 0.000001326 0.000000250 -0.000000378 26 6 0.000000207 0.000000582 0.000000337 27 6 0.000000944 0.000002307 0.000000762 28 6 0.000001225 0.000002768 0.000001114 29 6 0.000000578 0.000001859 0.000000759 30 6 -0.000000229 0.000000293 0.000000150 31 6 -0.000000309 -0.000000350 0.000000127 32 1 -0.000004101 0.000004238 0.000003299 33 1 -0.000003618 0.000001260 0.000001654 34 1 0.000000670 0.000000827 0.000000257 35 1 0.000000328 -0.000002466 -0.000001318 36 1 -0.000000262 -0.000004873 -0.000002344 37 1 -0.000000906 -0.000003478 -0.000001421 38 1 -0.000000576 -0.000002104 -0.000000857 39 1 0.000002340 0.000002176 0.000000334 40 1 0.000002067 0.000000767 -0.000000259 41 1 0.000001528 0.000003029 0.000001018 42 1 0.000000723 0.000002368 0.000000919 43 1 -0.000000715 -0.000000519 -0.000000077 44 1 -0.000002580 -0.000001243 0.000000209 45 1 -0.000002093 -0.000000878 0.000000219 46 1 0.000003387 -0.000000206 -0.000001194 47 1 0.000003473 -0.000002293 -0.000002193 48 1 0.000003102 -0.000000752 -0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004873 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000053 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 19 47 DE= 1.36D-11 DEPred=-1.74D-11 R=-7.84D-01 Trust test=-7.84D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00167 0.00266 0.00349 0.00378 0.00682 Eigenvalues --- 0.00866 0.00984 0.01191 0.01343 0.01618 Eigenvalues --- 0.01682 0.01798 0.01893 0.02079 0.02101 Eigenvalues --- 0.02150 0.02161 0.02185 0.02193 0.02198 Eigenvalues --- 0.02209 0.02218 0.02219 0.02234 0.02241 Eigenvalues --- 0.02251 0.02264 0.02270 0.02298 0.02386 Eigenvalues --- 0.02486 0.02597 0.03268 0.03695 0.04537 Eigenvalues --- 0.04894 0.05011 0.05391 0.05558 0.05621 Eigenvalues --- 0.05670 0.05924 0.06525 0.06797 0.07435 Eigenvalues --- 0.07689 0.08255 0.08540 0.09371 0.12718 Eigenvalues --- 0.15076 0.15321 0.15859 0.15940 0.15980 Eigenvalues --- 0.15997 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16020 0.16026 0.16117 0.16775 0.17253 Eigenvalues --- 0.18846 0.19712 0.21040 0.21952 0.22020 Eigenvalues --- 0.22868 0.22937 0.23214 0.23693 0.24103 Eigenvalues --- 0.24560 0.24649 0.24693 0.24938 0.24990 Eigenvalues --- 0.25091 0.25303 0.25938 0.26103 0.27901 Eigenvalues --- 0.28631 0.29109 0.29546 0.30683 0.32251 Eigenvalues --- 0.33253 0.33461 0.34337 0.34569 0.34603 Eigenvalues --- 0.34657 0.34727 0.35004 0.35390 0.35483 Eigenvalues --- 0.35507 0.35526 0.35544 0.35579 0.35661 Eigenvalues --- 0.35810 0.35894 0.36294 0.36355 0.37130 Eigenvalues --- 0.38687 0.39304 0.40072 0.42355 0.42525 Eigenvalues --- 0.42964 0.43663 0.45806 0.46015 0.46574 Eigenvalues --- 0.46909 0.47109 0.47246 0.47428 0.47731 Eigenvalues --- 0.48078 0.48744 0.50073 0.50504 0.52603 Eigenvalues --- 0.53036 0.53865 0.54125 0.56340 0.60124 Eigenvalues --- 0.64774 0.68835 1.29817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.99473265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67109273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003555 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 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0.00000 2.09327 A59 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 -0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 -0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 -0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 -0.00000 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0.02451 0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02333 D106 3.10530 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13848 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000036 0.000004 NO Predicted change in Energy=-2.061154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963356 7.933980 6.651634 2 9 0 -2.033484 10.791898 2.892941 3 9 0 2.330430 9.570815 -0.073274 4 8 0 1.107533 8.410829 4.416121 5 7 0 1.139995 11.152615 5.064389 6 7 0 2.168746 10.875910 5.890126 7 7 0 2.738547 12.508518 4.434595 8 7 0 -0.478885 7.355816 6.488331 9 7 0 3.707022 4.241710 12.056721 10 6 0 3.100292 11.713508 5.476470 11 6 0 1.500092 12.121380 4.200877 12 6 0 -0.086697 10.387078 5.130330 13 6 0 -0.047053 9.169786 4.171169 14 6 0 -1.327778 8.298337 4.357737 15 6 0 -1.293621 7.068921 3.440053 16 6 0 -1.457891 7.852543 5.790805 17 6 0 -2.195279 7.250119 8.027584 18 6 0 -0.874479 7.014113 7.766719 19 6 0 2.936090 4.714018 11.333923 20 6 0 0.108860 6.431825 8.698278 21 6 0 -0.140721 6.388272 10.075654 22 6 0 0.780876 5.823532 10.942995 23 6 0 1.975864 5.299570 10.436797 24 6 0 2.241297 5.347013 9.064427 25 6 0 1.310575 5.910815 8.204374 26 6 0 0.048631 9.668730 2.734308 27 6 0 1.163732 9.371491 1.952152 28 6 0 1.248234 9.869672 0.660843 29 6 0 0.260976 10.664950 0.101225 30 6 0 -0.856144 10.968325 0.872966 31 6 0 -0.940072 10.468429 2.161393 32 1 0 4.072587 11.757353 5.945568 33 1 0 0.833788 12.504616 3.439942 34 1 0 1.010891 8.011551 5.298138 35 1 0 -2.196972 8.913816 4.110621 36 1 0 -2.752102 7.042075 8.928916 37 1 0 -1.053404 6.815243 10.477738 38 1 0 0.587724 5.792784 12.009289 39 1 0 3.170531 4.941112 8.680819 40 1 0 1.505615 5.946038 7.138827 41 1 0 1.961094 8.762098 2.357480 42 1 0 0.371488 11.034077 -0.911209 43 1 0 -1.661406 11.585880 0.492834 44 1 0 -0.929911 11.037475 4.890377 45 1 0 -0.180551 10.044669 6.162650 46 1 0 -0.400373 6.477149 3.649368 47 1 0 -2.176686 6.447454 3.604250 48 1 0 -1.274003 7.375100 2.391692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812497 0.000000 3 F 8.713654 5.416015 0.000000 4 O 4.668730 4.225584 4.795384 0.000000 5 N 5.451279 3.862159 5.505888 2.817570 0.000000 6 N 5.964336 5.162258 6.106681 3.061942 1.347863 7 N 7.638936 5.300543 5.396067 4.410397 2.188717 8 N 2.556078 5.210592 7.473495 2.814930 4.366242 9 N 9.345682 12.642517 13.320328 9.083923 10.160853 10 C 7.241109 5.820622 5.998623 4.000390 2.080187 11 C 6.592639 3.995545 5.046108 3.737462 1.346784 12 C 4.075196 2.993287 5.795367 2.416991 1.447470 13 C 4.023026 2.865488 4.881449 1.403242 2.477607 14 C 2.840745 2.976826 5.885197 2.438607 3.838771 15 C 3.721638 3.835008 5.633532 2.918727 5.023695 16 C 1.736111 4.167581 7.189663 2.963586 4.262296 17 C 1.717803 6.239786 9.565122 5.029760 5.927398 18 C 2.540271 6.274445 8.847240 4.135904 5.337405 19 C 8.191181 11.527683 12.412874 8.053944 9.164526 20 C 3.985441 7.569797 9.577513 4.821896 6.046011 21 C 4.698978 8.635152 10.919519 6.138338 7.032210 22 C 6.073635 9.869582 11.738885 7.028577 7.942676 23 C 6.757475 10.156294 11.350367 6.832457 7.988716 24 C 6.293042 9.274037 10.067076 5.681473 7.135698 25 C 4.977016 7.951040 9.107973 4.543365 6.112698 26 C 5.237066 2.371049 3.619214 2.352038 2.970230 27 C 6.417509 3.622820 2.345904 2.645217 3.585943 28 C 7.574560 4.074608 1.341414 4.031145 4.587905 29 C 7.795022 3.615845 2.347386 4.941260 5.063940 30 C 6.858614 2.344686 3.605920 4.790696 4.646134 31 C 5.538896 1.354749 4.061481 3.675623 3.636231 32 H 8.038732 6.894544 6.636453 4.725461 3.121263 33 H 6.754552 3.384356 4.815580 4.217458 2.135532 34 H 4.199119 4.773208 5.746699 0.972994 3.152394 35 H 2.829163 2.244252 6.199516 3.356499 4.130042 36 H 2.454819 7.142169 10.642654 6.093898 6.854161 37 H 4.420245 8.619947 11.417852 6.630139 7.275173 38 H 6.774907 10.722392 12.778845 8.048638 8.790019 39 H 7.120352 9.737196 9.938513 5.872183 7.468896 40 H 4.915381 7.350859 8.113798 3.694156 5.616531 41 H 6.586026 4.512588 2.588241 2.256094 3.703530 42 H 8.827705 4.507116 2.584710 5.983614 6.025980 43 H 7.277517 2.555261 4.507296 5.756748 5.379096 44 H 4.107140 2.295198 6.117086 3.357882 2.080396 45 H 3.526771 3.831803 6.739162 2.716424 2.043909 46 H 4.207711 4.675071 5.557528 2.569204 5.122011 47 H 3.480683 4.404618 6.602550 3.911531 5.938933 48 H 4.616640 3.535897 4.887653 3.292835 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445094 6.412491 0.000000 9 N 9.187263 11.286047 7.630626 0.000000 10 C 1.319265 1.359560 5.729211 9.974748 0.000000 11 C 2.202693 1.318435 5.644413 11.343457 2.086656 12 C 2.429665 3.600911 3.344627 10.006636 3.469313 13 C 3.282596 4.356156 2.974257 10.028008 4.252072 14 C 4.606275 5.853762 2.479596 10.053844 5.702873 15 C 5.699474 6.843735 3.168296 10.355989 6.710116 16 C 4.722616 6.413072 1.300666 8.886852 5.981880 17 C 6.062986 8.056238 2.307917 7.753814 7.380589 18 C 5.262727 7.371939 1.381135 6.861523 6.567219 19 C 8.257884 10.411243 6.490063 1.157518 9.128504 20 C 5.646126 7.875306 2.466389 5.387254 6.872037 21 C 6.556766 8.807334 3.730869 4.830889 7.746922 22 C 7.279024 9.533141 4.876364 3.507831 8.363876 23 C 7.197568 9.411538 5.083732 2.596176 8.185829 24 C 6.375747 8.542233 4.250994 3.510537 7.358231 25 C 5.544761 7.731755 2.869670 4.834195 6.657012 26 C 3.988904 4.265093 4.440781 11.390511 4.584016 27 C 4.333701 4.299245 5.228581 11.614013 4.653614 28 C 5.404188 4.840015 6.577387 12.945487 5.479061 29 C 6.098809 5.321203 7.231382 14.002397 6.168829 30 C 5.859215 5.289537 6.687666 13.825564 6.115630 31 C 4.871780 4.781386 5.350088 12.581138 5.372569 32 H 2.098721 2.151035 6.354843 9.693540 1.080432 33 H 3.230820 2.148826 6.125841 12.279249 3.148068 34 H 3.145731 4.894202 2.016428 8.195076 4.254631 35 H 5.106461 6.114425 3.321549 10.946517 6.145309 36 H 6.938824 8.957016 3.349986 7.703603 8.245738 37 H 6.922243 9.127532 4.066652 5.637191 8.139956 38 H 8.110608 10.349064 5.836241 3.483978 9.167645 39 H 6.634256 8.688075 4.894490 3.489083 7.492538 40 H 5.128609 7.204105 2.519695 5.651248 6.210486 41 H 4.122003 4.353677 4.999506 10.842392 4.442600 42 H 7.036570 6.029475 8.306981 15.014302 6.979287 43 H 6.656191 5.978990 7.432212 14.713270 6.893959 44 H 3.259950 3.978604 4.038749 10.910548 4.128325 45 H 2.506876 4.192596 2.724885 9.139345 3.744302 46 H 5.565111 6.844473 2.972865 9.620367 6.558385 47 H 6.612052 7.847642 3.467791 10.532217 7.686549 48 H 6.028866 6.828323 4.173133 11.315544 6.890000 11 12 13 14 15 11 C 0.000000 12 C 2.527763 0.000000 13 C 3.332634 1.550278 0.000000 14 C 4.757847 2.549514 1.560284 0.000000 15 C 5.823317 3.914571 2.549920 1.534528 0.000000 16 C 5.431436 2.956394 2.519685 1.506435 2.483361 17 C 7.213088 4.762427 4.813723 3.913961 4.678809 18 C 6.666182 4.352935 4.273119 3.670949 4.347266 19 C 10.383229 8.933388 8.947517 8.927210 9.260086 20 C 7.384658 5.330341 5.292963 4.938431 5.479213 21 C 8.371009 6.360000 6.527522 6.144268 6.769317 22 C 9.253989 7.440815 7.598718 7.344161 7.883442 23 C 9.254736 7.635149 7.637334 7.540665 7.923039 24 C 8.372308 6.804332 6.617712 6.603146 6.862521 25 C 7.391551 5.607055 5.360112 5.240018 5.551739 26 C 3.205160 2.505046 1.524031 2.531403 3.009772 27 C 3.568163 3.563117 2.535887 3.625758 3.681611 28 C 4.203030 4.693193 3.806573 4.771997 4.693532 29 C 4.523687 5.048761 4.346819 5.122782 5.147423 30 C 4.237497 4.365208 3.842852 4.415304 4.688995 31 C 3.584152 3.090219 2.554047 3.111839 3.649195 32 H 3.129567 4.454427 5.178362 6.606811 7.553489 33 H 1.081597 2.861585 3.525856 4.817416 5.837178 34 H 4.281821 2.622210 1.931531 2.536922 3.106735 35 H 4.895395 2.768315 2.165950 1.093334 2.160867 36 H 8.138479 5.720375 5.872018 4.950007 5.679393 37 H 8.606649 6.502869 6.806573 6.303115 7.046351 38 H 10.092316 8.299547 8.558225 8.276062 8.865652 39 H 8.626498 7.271455 6.969324 7.084827 7.205681 40 H 6.838598 5.127608 4.648691 4.614747 4.772579 41 H 3.859457 3.810867 2.736482 3.877213 3.825177 42 H 5.346906 6.093335 5.429671 6.175239 6.117887 43 H 4.902184 5.042142 4.687620 5.084950 5.405949 44 H 2.748668 1.091606 2.187455 2.818666 4.240890 45 H 3.314490 1.091668 2.179275 2.761071 4.184081 46 H 5.981076 4.192754 2.765394 2.163006 1.091741 47 H 6.787348 4.713556 3.502546 2.171211 1.092239 48 H 5.787566 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738447 6.610192 5.704018 0.000000 20 C 3.595351 2.535448 1.474388 4.229741 0.000000 21 C 4.715820 3.026315 2.502250 3.721980 1.400482 22 C 5.972773 4.403666 3.774442 2.455360 2.420822 23 C 6.316137 5.196863 4.265376 1.438659 2.791084 24 C 5.538797 4.937617 3.764483 2.456427 2.420365 25 C 4.154519 3.757127 2.486619 3.724070 1.399825 26 C 3.861388 6.237274 5.764051 10.336342 6.786024 27 C 4.890334 7.259066 6.597024 10.623132 7.434017 28 C 6.140719 8.543343 7.946924 11.972646 8.815743 29 C 6.575367 8.973373 8.566077 12.990124 9.583935 30 C 5.852806 8.173549 7.947324 12.764365 9.096515 31 C 4.503735 6.807735 6.584549 11.501008 7.754051 32 H 6.771830 7.996005 7.091430 8.940613 7.186779 33 H 5.693868 7.604699 7.196165 11.288402 8.065631 34 H 2.522476 4.278922 3.262422 7.142186 3.856183 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489925 1.079692 2.208382 6.599957 2.934400 37 H 4.817358 2.737928 2.724185 4.589582 2.159709 38 H 6.862703 5.071776 4.650708 2.671082 3.405947 39 H 6.184731 5.877937 4.636272 2.673107 3.405342 40 H 3.772836 4.023324 2.683260 4.600322 2.149140 41 H 4.929957 7.191078 6.352622 9.895156 7.004761 42 H 7.641059 10.040351 9.644635 14.016547 10.657953 43 H 6.484421 8.709552 8.627265 13.634099 9.850250 44 H 3.351615 5.078119 4.946095 9.820965 6.065573 45 H 2.564231 3.917476 3.498405 8.054275 4.423326 46 H 2.756049 4.794574 4.179197 8.561133 5.074728 47 H 2.696659 4.495609 4.398068 9.428315 5.583287 48 H 3.437403 5.712062 5.401931 10.235709 6.524961 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043172 9.094189 9.062677 7.972166 6.755446 27 C 8.751713 9.673151 9.446126 8.242695 7.147596 28 C 10.133509 11.059490 10.815940 9.594834 8.519466 29 C 10.860045 11.885016 11.770819 10.608540 9.453279 30 C 10.304280 11.426033 11.472660 10.406408 9.166386 31 C 8.939920 10.082325 10.183423 9.165254 7.896511 32 H 7.977256 8.427330 8.140661 7.360256 6.849302 33 H 9.077004 10.046665 10.108066 9.211253 8.148948 34 H 5.175510 6.058444 5.889977 4.774787 3.598488 35 H 6.796187 8.068381 8.396180 7.547219 6.170877 36 H 2.926051 4.245385 5.259629 5.275001 4.279025 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406645 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395725 3.874526 3.393473 2.146624 1.083823 41 H 8.344033 9.150911 8.790033 7.531565 6.537520 42 H 11.939725 12.955290 12.815453 11.634097 10.498741 43 H 11.007181 12.180938 12.313806 11.297201 10.025312 44 H 7.008923 8.169834 8.492930 7.736964 6.502692 45 H 5.355597 6.449344 6.740506 6.029397 4.845704 46 H 6.432143 7.417517 7.287138 6.130130 4.898588 47 H 6.784374 7.936853 8.077438 7.109366 5.797424 48 H 7.829523 8.930548 8.921501 7.809985 6.527745 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555786 5.486451 6.282406 7.062441 7.116618 33 H 3.025994 3.484085 3.852023 3.854805 3.435903 34 H 3.200845 3.615027 5.001345 5.883095 5.640078 35 H 2.739867 4.020297 4.968307 5.018290 4.062172 36 H 7.288113 8.332777 9.610360 10.006597 9.160154 37 H 8.325718 9.172552 10.535582 11.145396 10.466071 38 H 10.066720 10.690414 12.076611 12.870383 12.364817 39 H 8.213258 8.302436 9.607598 10.716214 10.653824 40 H 5.948195 6.225127 7.577956 8.564175 8.370322 41 H 2.149766 1.082329 2.147898 3.406160 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973916 4.898677 4.949037 4.018683 45 H 3.456499 4.470857 5.686996 6.109056 5.412054 46 H 3.350392 3.701916 4.812317 5.528506 5.299698 47 H 4.010668 4.736857 5.666154 6.000054 5.444449 48 H 2.669735 3.181403 3.947202 4.292494 3.923315 31 32 33 34 35 31 C 0.000000 32 H 6.411557 0.000000 33 H 2.987863 4.162497 0.000000 34 H 4.436403 4.881002 4.865376 0.000000 35 H 2.792152 7.124613 4.746489 3.537607 0.000000 36 H 7.798892 8.815362 8.533862 5.318134 5.198802 37 H 9.084063 8.440427 9.244513 5.702694 6.800877 38 H 11.008037 9.191794 10.887743 7.081070 8.937804 39 H 9.484260 7.399760 9.493879 5.053134 8.091920 40 H 7.155994 6.464101 7.559632 2.810557 5.629111 41 H 3.371465 5.128775 4.055734 3.180201 4.515090 42 H 3.388367 7.825385 4.616137 6.935452 6.025884 43 H 2.133801 7.914568 3.969321 6.558044 4.529364 44 H 2.787700 5.163007 2.714203 3.617899 2.592950 45 H 4.094692 4.590164 3.807015 2.510076 3.091214 46 H 4.293677 7.291122 6.156084 2.657912 3.062331 47 H 4.447392 8.528202 6.766030 3.933994 2.517889 48 H 3.119813 7.773044 5.643894 3.751432 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309952 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289132 4.958116 4.298250 0.000000 40 H 4.746986 4.295629 4.958570 2.481846 0.000000 41 H 8.267797 8.877840 10.191193 7.486474 5.567669 42 H 11.068919 12.228532 13.944791 11.703241 9.590489 43 H 9.643819 11.082732 13.086148 11.599294 9.273999 44 H 5.966020 7.004363 8.971562 8.267207 6.075364 45 H 4.825005 5.459949 7.269936 6.604333 4.538155 46 H 5.807185 6.867852 8.445885 6.358164 4.011383 47 H 5.388576 6.974373 8.872161 7.525513 5.128742 48 H 6.710513 8.108406 9.923101 8.076589 5.683642 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531497 0.000000 44 H 4.466634 5.945759 4.491571 0.000000 45 H 4.550929 7.164019 6.059296 1.779293 0.000000 46 H 3.530792 6.493091 6.136207 4.755742 4.369451 47 H 4.902371 6.922404 6.029083 4.927156 4.844577 48 H 3.520055 5.196625 4.635343 4.446889 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219386936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000007 -0.000013 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1359 732. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000019 -0.000004296 -0.000002108 2 9 -0.000001168 -0.000001858 -0.000000442 3 9 0.000001919 0.000004351 0.000001594 4 8 0.000000797 0.000001157 0.000000594 5 7 -0.000002969 0.000001472 0.000001506 6 7 -0.000002895 0.000001642 0.000002108 7 7 -0.000004359 0.000003416 0.000002845 8 7 0.000000967 -0.000001386 -0.000000855 9 7 0.000001304 0.000001455 0.000000494 10 6 -0.000003823 0.000003216 0.000002585 11 6 -0.000003528 0.000001572 0.000001668 12 6 -0.000001702 -0.000000223 0.000000414 13 6 -0.000000142 -0.000000326 0.000000284 14 6 0.000001093 -0.000001277 -0.000001050 15 6 0.000002636 -0.000001267 -0.000001596 16 6 0.000000434 -0.000002162 -0.000001158 17 6 0.000000030 -0.000003914 -0.000001801 18 6 0.000000421 -0.000002187 -0.000001448 19 6 0.000000839 0.000001105 -0.000000169 20 6 0.000000411 -0.000001377 -0.000000912 21 6 -0.000000182 -0.000002184 -0.000000870 22 6 -0.000000178 -0.000001393 -0.000000678 23 6 0.000001101 -0.000000010 -0.000000013 24 6 0.000001543 0.000001010 -0.000000332 25 6 0.000001804 -0.000000047 -0.000000443 26 6 0.000000293 0.000000801 0.000000057 27 6 0.000001002 0.000002219 0.000000934 28 6 0.000001324 0.000002855 0.000000730 29 6 0.000000531 0.000001873 0.000000771 30 6 -0.000000262 0.000000265 0.000000273 31 6 -0.000000331 -0.000000331 -0.000000257 32 1 -0.000004052 0.000004167 0.000003422 33 1 -0.000003374 0.000001411 0.000001873 34 1 0.000000748 0.000000911 0.000000106 35 1 0.000000345 -0.000002516 -0.000001308 36 1 -0.000000312 -0.000004922 -0.000002277 37 1 -0.000000877 -0.000003442 -0.000001414 38 1 -0.000000611 -0.000002059 -0.000000831 39 1 0.000002372 0.000002120 0.000000309 40 1 0.000002067 0.000000742 -0.000000242 41 1 0.000001473 0.000003064 0.000001032 42 1 0.000000766 0.000002366 0.000000913 43 1 -0.000000753 -0.000000543 0.000000000 44 1 -0.000002617 -0.000001366 0.000000202 45 1 -0.000002378 -0.000000876 0.000000221 46 1 0.000003535 -0.000000202 -0.000001114 47 1 0.000003598 -0.000002220 -0.000002231 48 1 0.000003141 -0.000000807 -0.000001388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004922 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000087 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 19 48 DE= 0.00D+00 DEPred=-2.06D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00262 0.00342 0.00398 0.00679 Eigenvalues --- 0.00860 0.00982 0.01181 0.01341 0.01620 Eigenvalues --- 0.01682 0.01801 0.01902 0.02086 0.02102 Eigenvalues --- 0.02150 0.02161 0.02188 0.02193 0.02198 Eigenvalues --- 0.02209 0.02218 0.02220 0.02234 0.02241 Eigenvalues --- 0.02253 0.02264 0.02269 0.02298 0.02401 Eigenvalues --- 0.02487 0.02600 0.03255 0.03694 0.04561 Eigenvalues --- 0.04889 0.05066 0.05432 0.05551 0.05602 Eigenvalues --- 0.05668 0.05912 0.06535 0.06903 0.07299 Eigenvalues --- 0.07736 0.08255 0.08532 0.09451 0.12726 Eigenvalues --- 0.14872 0.15375 0.15862 0.15929 0.15980 Eigenvalues --- 0.15997 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16021 0.16025 0.16134 0.16777 0.17212 Eigenvalues --- 0.18886 0.19753 0.20967 0.21959 0.22017 Eigenvalues --- 0.22836 0.22924 0.23246 0.23682 0.24116 Eigenvalues --- 0.24568 0.24664 0.24779 0.24951 0.24989 Eigenvalues --- 0.25079 0.25374 0.25948 0.26134 0.27868 Eigenvalues --- 0.28746 0.29112 0.29548 0.30665 0.32271 Eigenvalues --- 0.33244 0.33672 0.34280 0.34575 0.34607 Eigenvalues --- 0.34662 0.34730 0.35008 0.35393 0.35486 Eigenvalues --- 0.35515 0.35536 0.35544 0.35578 0.35661 Eigenvalues --- 0.35831 0.35900 0.36267 0.36333 0.37424 Eigenvalues --- 0.38837 0.39303 0.40171 0.42357 0.42534 Eigenvalues --- 0.43000 0.43641 0.45807 0.46049 0.46562 Eigenvalues --- 0.46906 0.47180 0.47250 0.47614 0.47741 Eigenvalues --- 0.48073 0.49367 0.50034 0.50631 0.52496 Eigenvalues --- 0.53106 0.53883 0.54180 0.56269 0.60067 Eigenvalues --- 0.64764 0.68356 1.29896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.00748858D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59107342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62108 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10638 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00829 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14271 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 -0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A25 1.90483 0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 -0.00000 0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 0.00000 0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 -0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A78 2.07846 -0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 0.00000 0.00000 0.00000 0.00000 2.12511 A80 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14339 0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D2 3.12150 0.00000 0.00000 0.00001 0.00001 3.12151 D3 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11003 0.00000 0.00000 0.00000 0.00000 -3.11002 D5 1.18027 -0.00000 0.00000 0.00001 0.00001 1.18028 D6 -0.94345 0.00000 0.00000 0.00001 0.00001 -0.94344 D7 -3.03978 0.00000 0.00000 0.00001 0.00001 -3.03978 D8 0.00774 0.00000 0.00000 0.00000 0.00000 0.00775 D9 3.08010 0.00000 0.00000 -0.00000 -0.00000 3.08010 D10 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D11 3.13774 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=-3.047812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963331 7.934037 6.651651 2 9 0 -2.033487 10.791874 2.892928 3 9 0 2.330451 9.570828 -0.073265 4 8 0 1.107550 8.410847 4.416132 5 7 0 1.139968 11.152646 5.064385 6 7 0 2.168735 10.875945 5.890103 7 7 0 2.738487 12.508585 4.434587 8 7 0 -0.478877 7.355805 6.488331 9 7 0 3.706987 4.241616 12.056705 10 6 0 3.100261 11.713566 5.476445 11 6 0 1.500037 12.121427 4.200880 12 6 0 -0.086709 10.387086 5.130327 13 6 0 -0.047044 9.169790 4.171171 14 6 0 -1.327760 8.298329 4.357737 15 6 0 -1.293581 7.068903 3.440066 16 6 0 -1.457877 7.852549 5.790809 17 6 0 -2.195259 7.250173 8.027603 18 6 0 -0.874468 7.014129 7.766727 19 6 0 2.936063 4.713946 11.333912 20 6 0 0.108864 6.431822 8.698282 21 6 0 -0.140693 6.388316 10.075664 22 6 0 0.780895 5.823554 10.943001 23 6 0 1.975848 5.299522 10.436791 24 6 0 2.241257 5.346919 9.064415 25 6 0 1.310545 5.910743 8.204367 26 6 0 0.048642 9.668730 2.734309 27 6 0 1.163749 9.371501 1.952158 28 6 0 1.248249 9.869676 0.660846 29 6 0 0.260982 10.664936 0.101220 30 6 0 -0.856144 10.968303 0.872955 31 6 0 -0.940069 10.468414 2.161385 32 1 0 4.072562 11.757421 5.945531 33 1 0 0.833716 12.504665 3.439961 34 1 0 1.010907 8.011566 5.298147 35 1 0 -2.196959 8.913795 4.110608 36 1 0 -2.752078 7.042152 8.928943 37 1 0 -1.053347 6.815342 10.477755 38 1 0 0.587763 5.792843 12.009300 39 1 0 3.170464 4.940965 8.680799 40 1 0 1.505565 5.945931 7.138814 41 1 0 1.961117 8.762121 2.357492 42 1 0 0.371493 11.034059 -0.911216 43 1 0 -1.661413 11.585845 0.492818 44 1 0 -0.929934 11.037466 4.890370 45 1 0 -0.180561 10.044679 6.162649 46 1 0 -0.400330 6.477142 3.649399 47 1 0 -2.176642 6.447430 3.604259 48 1 0 -1.273952 7.375071 2.391701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812467 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668722 4.225584 4.795386 0.000000 5 N 5.451231 3.862149 5.505892 2.817578 0.000000 6 N 5.964301 5.162248 6.106655 3.061930 1.347864 7 N 7.638887 5.300524 5.396077 4.410415 2.188717 8 N 2.556078 5.210595 7.473499 2.814937 4.366266 9 N 9.345679 12.642537 13.320343 9.083938 10.160928 10 C 7.241070 5.820605 5.998602 4.000390 2.080186 11 C 6.592584 3.995528 5.046133 3.737484 1.346784 12 C 4.075148 2.993285 5.795370 2.416992 1.447469 13 C 4.023008 2.865487 4.881450 1.403242 2.477608 14 C 2.840747 2.976825 5.885197 2.438607 3.838770 15 C 3.721666 3.835014 5.633536 2.918723 5.023696 16 C 1.736110 4.167574 7.189665 2.963588 4.262291 17 C 1.717803 6.239768 9.565121 5.029755 5.927368 18 C 2.540270 6.274440 8.847242 4.135904 5.337408 19 C 8.191179 11.527700 12.412887 8.053957 9.164594 20 C 3.985440 7.569799 9.577518 4.821901 6.046037 21 C 4.698979 8.635143 10.919510 6.138326 7.032201 22 C 6.073635 9.869581 11.738880 7.028571 7.942687 23 C 6.757473 10.156307 11.350378 6.832468 7.988774 24 C 6.293039 9.274062 10.067103 5.681503 7.135793 25 C 4.977013 7.951061 9.107998 4.543396 6.112784 26 C 5.237052 2.371049 3.619214 2.352039 2.970228 27 C 6.417501 3.622820 2.345904 2.645219 3.585944 28 C 7.574552 4.074608 1.341414 4.031147 4.587907 29 C 7.795008 3.615845 2.347386 4.941261 5.063940 30 C 6.858595 2.344686 3.605920 4.790697 4.646130 31 C 5.538876 1.354749 4.061480 3.675623 3.636225 32 H 8.038697 6.894527 6.636419 4.725455 3.121263 33 H 6.754492 3.384339 4.815639 4.217493 2.135533 34 H 4.199113 4.773210 5.746700 0.972993 3.152410 35 H 2.829161 2.244248 6.199510 3.356499 4.130039 36 H 2.454820 7.142147 10.642652 6.093892 6.854122 37 H 4.420247 8.619923 11.417828 6.630112 7.275123 38 H 6.774908 10.722383 12.778831 8.048623 8.790009 39 H 7.120348 9.737233 9.938556 5.872230 7.469026 40 H 4.915376 7.350891 8.113840 3.694215 5.616654 41 H 6.586024 4.512588 2.588242 2.256095 3.703534 42 H 8.827692 4.507116 2.584710 5.983616 6.025979 43 H 7.277493 2.555260 4.507296 5.756749 5.379091 44 H 4.107077 2.295195 6.117092 3.357882 2.080394 45 H 3.526718 3.831803 6.739165 2.716424 2.043911 46 H 4.207735 4.675079 5.557542 2.569201 5.122015 47 H 3.480730 4.404620 6.602551 3.911529 5.938933 48 H 4.616667 3.535911 4.887650 3.292826 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445122 6.412522 0.000000 9 N 9.187357 11.286162 7.630624 0.000000 10 C 1.319266 1.359560 5.729243 9.974868 0.000000 11 C 2.202693 1.318435 5.644438 11.343546 2.086656 12 C 2.429665 3.600909 3.344642 10.006679 3.469311 13 C 3.282586 4.356159 2.974265 10.028026 4.252066 14 C 4.606271 5.853762 2.479593 10.053840 5.702870 15 C 5.699463 6.843740 3.168276 10.355950 6.710110 16 C 4.722616 6.413071 1.300666 8.886851 5.981881 17 C 6.062967 8.056209 2.307917 7.753811 7.380570 18 C 5.262740 7.371950 1.381134 6.861521 6.567235 19 C 8.257971 10.411346 6.490061 1.157518 9.128613 20 C 5.646165 7.875345 2.466388 5.387253 6.872082 21 C 6.556767 8.807333 3.730866 4.830889 7.746927 22 C 7.279048 9.533166 4.876362 3.507831 8.363907 23 C 7.197644 9.411623 5.083731 2.596176 8.185921 24 C 6.375864 8.542365 4.250995 3.510536 7.358370 25 C 5.544866 7.731868 2.869672 4.834194 6.657132 26 C 3.988885 4.265090 4.440786 11.390528 4.583999 27 C 4.333677 4.299250 5.228586 11.614028 4.653595 28 C 5.404165 4.840018 6.577392 12.945503 5.479040 29 C 6.098788 5.321198 7.231385 14.002415 6.168807 30 C 5.859198 5.289524 6.687669 13.825583 6.115609 31 C 4.871764 4.781373 5.350092 12.581157 5.372550 32 H 2.098720 2.151035 6.354876 9.693680 1.080432 33 H 3.230821 2.148825 6.125865 12.279330 3.148068 34 H 3.145735 4.894226 2.016436 8.195089 4.254645 35 H 5.106459 6.114418 3.321551 10.946520 6.145305 36 H 6.938798 8.956976 3.349986 7.703598 8.245709 37 H 6.922201 9.127480 4.066647 5.637192 8.139911 38 H 8.110609 10.349062 5.836238 3.483979 9.167650 39 H 6.634413 8.688256 4.894493 3.489082 7.492726 40 H 5.128754 7.204260 2.519699 5.651248 6.210648 41 H 4.121977 4.353691 4.999512 10.842406 4.442583 42 H 7.036549 6.029470 8.306984 15.014320 6.979264 43 H 6.656176 5.978973 7.432213 14.713290 6.893938 44 H 3.259955 3.978598 4.038757 10.910590 4.128325 45 H 2.506886 4.192598 2.724904 9.139391 3.744309 46 H 5.565098 6.844486 2.972836 9.620314 6.558382 47 H 6.612045 7.847646 3.467769 10.532168 7.686545 48 H 6.028850 6.828325 4.173115 11.315503 6.889987 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332642 1.550278 0.000000 14 C 4.757848 2.549512 1.560284 0.000000 15 C 5.823327 3.914570 2.549921 1.534528 0.000000 16 C 5.431432 2.956385 2.519683 1.506435 2.483362 17 C 7.213053 4.762395 4.813712 3.913962 4.678822 18 C 6.666186 4.352930 4.273117 3.670947 4.347258 19 C 10.383309 8.933428 8.947532 8.927206 9.260050 20 C 7.384687 5.330353 5.292968 4.938428 5.479193 21 C 8.371000 6.359986 6.527511 6.144263 6.769306 22 C 9.254003 7.440815 7.598714 7.344156 7.883424 23 C 9.254803 7.635182 7.637347 7.540661 7.923007 24 C 8.372415 6.804392 6.617741 6.603144 6.862478 25 C 7.391645 5.607110 5.360140 5.240017 5.551699 26 C 3.205168 2.505047 1.524031 2.531403 3.009777 27 C 3.568183 3.563119 2.535888 3.625759 3.681616 28 C 4.203049 4.693196 3.806574 4.771997 4.693536 29 C 4.523697 5.048764 4.346821 5.122780 5.147428 30 C 4.237496 4.365210 3.842853 4.415301 4.689000 31 C 3.584147 3.090220 2.554047 3.111838 3.649201 32 H 3.129567 4.454425 5.178353 6.606806 7.553479 33 H 1.081597 2.861584 3.525875 4.817422 5.837200 34 H 4.281846 2.622216 1.931533 2.536921 3.106725 35 H 4.895389 2.768315 2.165949 1.093334 2.160867 36 H 8.138433 5.720337 5.872005 4.950008 5.679410 37 H 8.606594 6.502824 6.806546 6.303108 7.046351 38 H 10.092306 8.299533 8.558213 8.276056 8.865639 39 H 8.626647 7.271537 6.969366 7.084827 7.205629 40 H 6.838731 5.127690 4.648738 4.614748 4.772528 41 H 3.859483 3.810868 2.736483 3.877215 3.825181 42 H 5.346916 6.093339 5.429672 6.175237 6.117891 43 H 4.902176 5.042143 4.687620 5.084946 5.405953 44 H 2.748659 1.091606 2.187453 2.818658 4.240885 45 H 3.314488 1.091668 2.179275 2.761071 4.184078 46 H 5.981093 4.192751 2.765395 2.163005 1.091741 47 H 6.787354 4.713554 3.502545 2.171211 1.092239 48 H 5.787576 4.240501 2.809419 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595350 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026317 2.502250 3.721980 1.400482 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538797 4.937613 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486618 3.724069 1.399826 26 C 3.861387 6.237265 5.764050 10.336357 6.786029 27 C 4.890335 7.259063 6.597025 10.623146 7.434022 28 C 6.140719 8.543339 7.946925 11.972661 8.815748 29 C 6.575365 8.973365 8.566075 12.990140 9.583939 30 C 5.852802 8.173536 7.947321 12.764381 9.096518 31 C 4.503731 6.807722 6.584546 11.501024 7.754054 32 H 6.771833 7.995992 7.091451 8.940740 7.186832 33 H 5.693863 7.604659 7.196165 11.288474 8.065654 34 H 2.522479 4.278919 3.262423 7.142198 3.856189 35 H 2.120274 4.255642 4.327230 9.806262 5.702961 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737934 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184732 5.877932 4.636271 2.673105 3.405342 40 H 3.772837 4.023318 2.683259 4.600322 2.149140 41 H 4.929960 7.191078 6.352625 9.895169 7.004767 42 H 7.641057 10.040343 9.644634 14.016563 10.657956 43 H 6.484414 8.709536 8.627260 13.634115 9.850252 44 H 3.351598 5.078076 4.946084 9.821002 6.065579 45 H 2.564222 3.917438 3.498400 8.054317 4.423340 46 H 2.756046 4.794582 4.179181 8.561082 5.074698 47 H 2.696662 4.495633 4.398062 9.428270 5.583266 48 H 3.437404 5.712074 5.401923 10.235671 6.524942 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043162 9.094185 9.062690 7.972193 6.755472 27 C 8.751703 9.673146 9.446138 8.242723 7.147623 28 C 10.133499 11.059486 10.815951 9.594861 8.519491 29 C 10.860035 11.885012 11.770832 10.608566 9.453303 30 C 10.304271 11.426030 11.472672 10.406433 9.166409 31 C 8.939911 10.082322 10.183436 9.165280 7.896534 32 H 7.977268 8.427369 8.140767 7.360411 6.849432 33 H 9.076990 10.046673 10.108125 9.211351 8.149033 34 H 5.175499 6.058438 5.889988 4.774817 3.598521 35 H 6.796187 8.068382 8.396183 7.547222 6.170880 36 H 2.926056 4.245387 5.259625 5.274994 4.279019 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083823 41 H 8.344024 9.150905 8.790045 7.531593 6.537549 42 H 11.939715 12.955286 12.815465 11.634122 10.498764 43 H 11.007171 12.180935 12.313818 11.297225 10.025332 44 H 7.008906 8.169832 8.492959 7.737016 6.502738 45 H 5.355582 6.449345 6.740542 6.029460 4.845764 46 H 6.432121 7.417486 7.287092 6.130072 4.898534 47 H 6.784370 7.936837 8.077399 7.109308 5.797370 48 H 7.829511 8.930528 8.921467 7.809942 6.527707 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720080 2.392786 1.384552 32 H 5.555764 5.486423 6.282374 7.062411 7.116592 33 H 3.026023 3.484135 3.852076 3.854844 3.435921 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739864 4.020294 4.968302 5.018283 4.062165 36 H 7.288102 8.332772 9.610355 10.006587 9.160139 37 H 8.325693 9.172527 10.535558 11.145372 10.466047 38 H 10.066709 10.690400 12.076598 12.870371 12.364806 39 H 8.213299 8.302479 9.607640 10.716255 10.653863 40 H 5.948237 6.225172 7.577998 8.564213 8.370357 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167262 1.083660 44 H 2.734894 3.973919 4.898682 4.949042 4.018688 45 H 3.456500 4.470858 5.686999 6.109059 5.412056 46 H 3.350403 3.701930 4.812332 5.528519 5.299710 47 H 4.010671 4.736860 5.666155 6.000054 5.444449 48 H 2.669739 3.181402 3.947202 4.292498 3.923323 31 32 33 34 35 31 C 0.000000 32 H 6.411534 0.000000 33 H 2.987874 4.162496 0.000000 34 H 4.436404 4.881011 4.865408 0.000000 35 H 2.792146 7.124608 4.746484 3.537608 0.000000 36 H 7.798877 8.815340 8.533809 5.318129 5.198803 37 H 9.084039 8.440387 9.244455 5.702669 6.800875 38 H 11.008027 9.191807 10.887728 7.081056 8.937805 39 H 9.484299 7.399970 9.494016 5.053178 8.091925 40 H 7.156031 6.464273 7.559755 2.810621 5.629115 41 H 3.371464 5.128747 4.055787 3.180202 4.515088 42 H 3.388367 7.825353 4.616176 6.935453 6.025877 43 H 2.133800 7.914542 3.969326 6.558044 4.529355 44 H 2.787702 5.163009 2.714189 3.617902 2.592944 45 H 4.094694 4.590172 3.807010 2.510081 3.091218 46 H 4.293687 7.291113 6.156116 2.657897 3.062331 47 H 4.447393 8.528195 6.766044 3.933986 2.517888 48 H 3.119822 7.773025 5.643921 3.751417 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309967 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289123 4.958116 4.298251 0.000000 40 H 4.746976 4.295629 4.958571 2.481847 0.000000 41 H 8.267797 8.877815 10.191178 7.486519 5.567719 42 H 11.068909 12.228508 13.944779 11.703281 9.590525 43 H 9.643800 11.082707 13.086138 11.599331 9.274030 44 H 5.965971 7.004315 8.971546 8.267281 6.075432 45 H 4.824961 5.459900 7.269921 6.604418 4.538243 46 H 5.807197 6.867842 8.445860 6.358097 4.011314 47 H 5.388607 6.974389 8.872155 7.525440 5.128668 48 H 6.710530 8.108404 9.923086 8.076537 5.683594 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531499 0.000000 44 H 4.466636 5.945766 4.491575 0.000000 45 H 4.550929 7.164022 6.059298 1.779292 0.000000 46 H 3.530805 6.493105 6.136218 4.755738 4.369444 47 H 4.902374 6.922404 6.029082 4.927148 4.844574 48 H 3.520049 5.196628 4.635353 4.446890 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367503 0.0722975 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1213595222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000020 0.000020 -0.000022 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3227 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2768 371. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000061 -0.000004311 -0.000002064 2 9 -0.000001181 -0.000001834 -0.000000560 3 9 0.000001937 0.000004369 0.000001552 4 8 0.000000695 0.000001423 0.000000395 5 7 -0.000002767 0.000000717 0.000001464 6 7 -0.000003176 0.000002355 0.000001802 7 7 -0.000003923 0.000003092 0.000002891 8 7 0.000000758 -0.000001217 -0.000001040 9 7 0.000001187 0.000001610 0.000000356 10 6 -0.000003624 0.000003194 0.000002804 11 6 -0.000003402 0.000002024 0.000002099 12 6 -0.000002128 -0.000000272 0.000000459 13 6 0.000000134 0.000000010 -0.000000187 14 6 0.000000683 -0.000001683 -0.000001035 15 6 0.000002976 -0.000001130 -0.000001463 16 6 0.000000833 -0.000002298 -0.000001313 17 6 -0.000000046 -0.000003966 -0.000001990 18 6 0.000000422 -0.000002230 -0.000001128 19 6 0.000001196 0.000000828 0.000000258 20 6 0.000000645 -0.000001479 -0.000000907 21 6 -0.000000153 -0.000002242 -0.000001043 22 6 -0.000000078 -0.000001462 -0.000000711 23 6 0.000000863 0.000000146 -0.000000365 24 6 0.000001756 0.000000899 -0.000000003 25 6 0.000001332 0.000000215 -0.000000385 26 6 0.000000189 0.000000607 0.000000353 27 6 0.000000971 0.000002288 0.000000739 28 6 0.000001253 0.000002775 0.000001049 29 6 0.000000570 0.000001879 0.000000800 30 6 -0.000000220 0.000000291 0.000000152 31 6 -0.000000368 -0.000000350 0.000000037 32 1 -0.000004109 0.000004224 0.000003286 33 1 -0.000003609 0.000001262 0.000001654 34 1 0.000000683 0.000000791 0.000000277 35 1 0.000000318 -0.000002484 -0.000001316 36 1 -0.000000267 -0.000004882 -0.000002338 37 1 -0.000000913 -0.000003487 -0.000001421 38 1 -0.000000590 -0.000002107 -0.000000836 39 1 0.000002357 0.000002186 0.000000326 40 1 0.000002081 0.000000784 -0.000000280 41 1 0.000001534 0.000003010 0.000001016 42 1 0.000000726 0.000002364 0.000000925 43 1 -0.000000700 -0.000000526 -0.000000064 44 1 -0.000002670 -0.000001258 0.000000207 45 1 -0.000002115 -0.000000901 0.000000247 46 1 0.000003403 -0.000000205 -0.000001169 47 1 0.000003496 -0.000002276 -0.000002199 48 1 0.000003105 -0.000000739 -0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004882 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000067 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 19 49 DE= 3.37D-11 DEPred=-3.05D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00188 0.00271 0.00363 0.00406 0.00692 Eigenvalues --- 0.00920 0.00985 0.01202 0.01357 0.01619 Eigenvalues --- 0.01674 0.01800 0.01893 0.02085 0.02102 Eigenvalues --- 0.02150 0.02161 0.02187 0.02194 0.02198 Eigenvalues --- 0.02210 0.02218 0.02221 0.02234 0.02241 Eigenvalues --- 0.02249 0.02264 0.02269 0.02299 0.02396 Eigenvalues --- 0.02486 0.02588 0.03254 0.03704 0.04534 Eigenvalues --- 0.04910 0.05039 0.05395 0.05564 0.05662 Eigenvalues --- 0.05676 0.05923 0.06526 0.06836 0.07509 Eigenvalues --- 0.07765 0.08253 0.08554 0.09407 0.12719 Eigenvalues --- 0.15175 0.15401 0.15855 0.15935 0.15980 Eigenvalues --- 0.15996 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16019 0.16025 0.16105 0.16768 0.17279 Eigenvalues --- 0.18900 0.19793 0.21101 0.21965 0.22023 Eigenvalues --- 0.22872 0.22943 0.23206 0.23710 0.24125 Eigenvalues --- 0.24496 0.24636 0.24712 0.24945 0.24991 Eigenvalues --- 0.25082 0.25357 0.25938 0.26114 0.27901 Eigenvalues --- 0.28763 0.29121 0.29546 0.30681 0.32173 Eigenvalues --- 0.33276 0.33508 0.34314 0.34566 0.34598 Eigenvalues --- 0.34659 0.34738 0.35007 0.35392 0.35485 Eigenvalues --- 0.35514 0.35528 0.35544 0.35584 0.35665 Eigenvalues --- 0.35825 0.35922 0.36290 0.36389 0.37139 Eigenvalues --- 0.38585 0.39372 0.40060 0.42377 0.42529 Eigenvalues --- 0.42967 0.43697 0.45806 0.46065 0.46569 Eigenvalues --- 0.46903 0.47186 0.47250 0.47425 0.47739 Eigenvalues --- 0.48085 0.48638 0.50153 0.50447 0.52667 Eigenvalues --- 0.53046 0.53838 0.54152 0.56355 0.60126 Eigenvalues --- 0.64788 0.68997 1.29854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-8.65662488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88203487D-03 Quartic linear search produced a step of -0.77309. Iteration 1 RMS(Cart)= 0.00004475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58296 0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 -0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 -0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 0.00000 2.04531 R47 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 0.00000 -0.00000 2.62908 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 0.00000 -0.00000 1.56156 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.900589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963357 7.933970 6.651631 2 9 0 -2.033482 10.791896 2.892940 3 9 0 2.330432 9.570813 -0.073274 4 8 0 1.107535 8.410828 4.416122 5 7 0 1.139993 11.152618 5.064392 6 7 0 2.168748 10.875906 5.890122 7 7 0 2.738540 12.508527 4.434601 8 7 0 -0.478883 7.355820 6.488332 9 7 0 3.707018 4.241703 12.056720 10 6 0 3.100291 11.713510 5.476467 11 6 0 1.500085 12.121388 4.200885 12 6 0 -0.086697 10.387078 5.130330 13 6 0 -0.047051 9.169786 4.171169 14 6 0 -1.327777 8.298339 4.357737 15 6 0 -1.293623 7.068923 3.440051 16 6 0 -1.457890 7.852543 5.790805 17 6 0 -2.195279 7.250112 8.027582 18 6 0 -0.874478 7.014114 7.766719 19 6 0 2.936087 4.714015 11.333923 20 6 0 0.108862 6.431827 8.698279 21 6 0 -0.140716 6.388283 10.075655 22 6 0 0.780880 5.823542 10.942996 23 6 0 1.975863 5.299569 10.436797 24 6 0 2.241293 5.347003 9.064426 25 6 0 1.310573 5.910806 8.204373 26 6 0 0.048634 9.668730 2.734308 27 6 0 1.163735 9.371491 1.952152 28 6 0 1.248236 9.869671 0.660842 29 6 0 0.260977 10.664946 0.101223 30 6 0 -0.856143 10.968322 0.872964 31 6 0 -0.940069 10.468427 2.161392 32 1 0 4.072588 11.757352 5.945562 33 1 0 0.833777 12.504631 3.439957 34 1 0 1.010895 8.011555 5.298141 35 1 0 -2.196970 8.913820 4.110624 36 1 0 -2.752103 7.042062 8.928912 37 1 0 -1.053394 6.815263 10.477739 38 1 0 0.587731 5.792801 12.009292 39 1 0 3.170523 4.941094 8.680817 40 1 0 1.505610 5.946022 7.138825 41 1 0 1.961097 8.762100 2.357480 42 1 0 0.371488 11.034073 -0.911211 43 1 0 -1.661406 11.585875 0.492833 44 1 0 -0.929912 11.037473 4.890375 45 1 0 -0.180555 10.044669 6.162650 46 1 0 -0.400374 6.477152 3.649363 47 1 0 -2.176687 6.447456 3.604251 48 1 0 -1.274009 7.375103 2.391690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812501 0.000000 3 F 8.713656 5.416014 0.000000 4 O 4.668732 4.225583 4.795385 0.000000 5 N 5.451284 3.862158 5.505894 2.817573 0.000000 6 N 5.964342 5.162256 6.106677 3.061937 1.347864 7 N 7.638941 5.300540 5.396078 4.410403 2.188717 8 N 2.556078 5.210589 7.473494 2.814928 4.366238 9 N 9.345680 12.642517 13.320329 9.083923 10.160857 10 C 7.241115 5.820619 5.998621 4.000389 2.080186 11 C 6.592643 3.995543 5.046122 3.737470 1.346784 12 C 4.075201 2.993286 5.795369 2.416992 1.447469 13 C 4.023029 2.865488 4.881450 1.403242 2.477608 14 C 2.840745 2.976824 5.885197 2.438608 3.838770 15 C 3.721634 3.835003 5.633532 2.918730 5.023696 16 C 1.736111 4.167580 7.189664 2.963586 4.262295 17 C 1.717803 6.239788 9.565123 5.029760 5.927401 18 C 2.540270 6.274444 8.847240 4.135902 5.337404 19 C 8.191179 11.527682 12.412875 8.053943 9.164528 20 C 3.985440 7.569795 9.577513 4.821894 6.046009 21 C 4.698978 8.635147 10.919516 6.138333 7.032201 22 C 6.073635 9.869579 11.738883 7.028574 7.942670 23 C 6.757474 10.156293 11.350368 6.832456 7.988717 24 C 6.293041 9.274039 10.067079 5.681475 7.135705 25 C 4.977015 7.951041 9.107975 4.543367 6.112705 26 C 5.237070 2.371049 3.619214 2.352039 2.970232 27 C 6.417511 3.622820 2.345904 2.645218 3.585946 28 C 7.574562 4.074608 1.341414 4.031147 4.587910 29 C 7.795023 3.615845 2.347386 4.941261 5.063945 30 C 6.858617 2.344686 3.605920 4.790696 4.646137 31 C 5.538899 1.354749 4.061480 3.675623 3.636232 32 H 8.038737 6.894541 6.636448 4.725457 3.121263 33 H 6.754555 3.384355 4.815605 4.217472 2.135532 34 H 4.199123 4.773209 5.746701 0.972994 3.152392 35 H 2.829165 2.244249 6.199517 3.356499 4.130037 36 H 2.454820 7.142173 10.642655 6.093899 6.854166 37 H 4.420245 8.619939 11.417847 6.630132 7.275158 38 H 6.774907 10.722386 12.778841 8.048633 8.790009 39 H 7.120350 9.737200 9.938520 5.872189 7.468910 40 H 4.915379 7.350864 8.113804 3.694163 5.616545 41 H 6.586028 4.512588 2.588242 2.256095 3.703533 42 H 8.827707 4.507116 2.584710 5.983616 6.025984 43 H 7.277518 2.555261 4.507296 5.756748 5.379098 44 H 4.107146 2.295195 6.117086 3.357882 2.080395 45 H 3.526774 3.831799 6.739165 2.716427 2.043910 46 H 4.207709 4.675065 5.557523 2.569204 5.122012 47 H 3.480675 4.404615 6.602551 3.911532 5.938933 48 H 4.616636 3.535891 4.887656 3.292841 5.219229 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445088 6.412489 0.000000 9 N 9.187267 11.286055 7.630625 0.000000 10 C 1.319266 1.359560 5.729207 9.974755 0.000000 11 C 2.202693 1.318435 5.644411 11.343463 2.086656 12 C 2.429664 3.600909 3.344624 10.006638 3.469312 13 C 3.282592 4.356158 2.974255 10.028008 4.252070 14 C 4.606272 5.853762 2.479596 10.053845 5.702870 15 C 5.699471 6.843738 3.168300 10.355992 6.710115 16 C 4.722615 6.413073 1.300666 8.886852 5.981879 17 C 6.062990 8.056241 2.307917 7.753812 7.380594 18 C 5.262726 7.371939 1.381134 6.861521 6.567219 19 C 8.257886 10.411248 6.490062 1.157518 9.128509 20 C 5.646124 7.875306 2.466388 5.387253 6.872037 21 C 6.556758 8.807326 3.730868 4.830888 7.746915 22 C 7.279018 9.533136 4.876363 3.507831 8.363871 23 C 7.197569 9.411542 5.083731 2.596176 8.185832 24 C 6.375754 8.542246 4.250995 3.510536 7.358242 25 C 5.544767 7.731766 2.869671 4.834194 6.657021 26 C 3.988899 4.265095 4.440779 11.390512 4.584012 27 C 4.333696 4.299251 5.228580 11.614014 4.653611 28 C 5.404185 4.840023 6.577387 12.945488 5.479059 29 C 6.098806 5.321210 7.231380 14.002398 6.168828 30 C 5.859213 5.289540 6.687664 13.825565 6.115629 31 C 4.871777 4.781386 5.350087 12.581138 5.372566 32 H 2.098721 2.151035 6.354838 9.693548 1.080432 33 H 3.230820 2.148826 6.125841 12.279255 3.148068 34 H 3.145722 4.894202 2.016428 8.195075 4.254626 35 H 5.106455 6.114420 3.321548 10.946516 6.145304 36 H 6.938831 8.957021 3.349986 7.703599 8.245745 37 H 6.922229 9.127516 4.066649 5.637191 8.139941 38 H 8.110599 10.349053 5.836239 3.483979 9.167635 39 H 6.634269 8.688096 4.894492 3.489082 7.492556 40 H 5.128622 7.204125 2.519698 5.651248 6.210503 41 H 4.121996 4.353684 4.999506 10.842393 4.442596 42 H 7.036568 6.029483 8.306980 15.014303 6.979286 43 H 6.656189 5.978992 7.432209 14.713270 6.893958 44 H 3.259952 3.978601 4.038746 10.910551 4.128324 45 H 2.506881 4.192597 2.724881 9.139349 3.744306 46 H 5.565107 6.844477 2.972871 9.620372 6.558384 47 H 6.612048 7.847645 3.467793 10.532216 7.686548 48 H 6.028865 6.828329 4.173137 11.315548 6.890001 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757847 2.549512 1.560284 0.000000 15 C 5.823321 3.914571 2.549921 1.534528 0.000000 16 C 5.431436 2.956394 2.519685 1.506435 2.483362 17 C 7.213090 4.762431 4.813725 3.913962 4.678808 18 C 6.666182 4.352934 4.273117 3.670949 4.347268 19 C 10.383233 8.933389 8.947516 8.927210 9.260089 20 C 7.384657 5.330339 5.292962 4.938430 5.479216 21 C 8.371000 6.359994 6.527517 6.144266 6.769321 22 C 9.253983 7.440810 7.598714 7.344160 7.883446 23 C 9.254739 7.635149 7.637333 7.540665 7.923043 24 C 8.372318 6.804337 6.617714 6.603147 6.862524 25 C 7.391561 5.607060 5.360114 5.240020 5.551741 26 C 3.205166 2.505047 1.524031 2.531403 3.009771 27 C 3.568173 3.563118 2.535887 3.625759 3.681612 28 C 4.203042 4.693195 3.806574 4.771997 4.693531 29 C 4.523697 5.048762 4.346820 5.122780 5.147420 30 C 4.237503 4.365209 3.842853 4.415302 4.688990 31 C 3.584155 3.090219 2.554047 3.111838 3.649191 32 H 3.129568 4.454426 5.178358 6.606807 7.553487 33 H 1.081597 2.861584 3.525865 4.817420 5.837187 34 H 4.281823 2.622209 1.931531 2.536925 3.106744 35 H 4.895391 2.768310 2.165949 1.093334 2.160867 36 H 8.138483 5.720380 5.872021 4.950008 5.679391 37 H 8.606633 6.502857 6.806565 6.303112 7.046354 38 H 10.092305 8.299539 8.558220 8.276060 8.865656 39 H 8.626516 7.271464 6.969328 7.084830 7.205684 40 H 6.838616 5.127619 4.648697 4.614750 4.772581 41 H 3.859468 3.810868 2.736482 3.877215 3.825181 42 H 5.346916 6.093337 5.429672 6.175238 6.117883 43 H 4.902188 5.042142 4.687621 5.084947 5.405942 44 H 2.748664 1.091605 2.187454 2.818662 4.240886 45 H 3.314490 1.091668 2.179275 2.761067 4.184080 46 H 5.981080 4.192753 2.765392 2.163005 1.091741 47 H 6.787351 4.713555 3.502546 2.171211 1.092239 48 H 5.787573 4.240501 2.809423 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861389 6.237276 5.764051 10.336342 6.786023 27 C 4.890335 7.259068 6.597024 10.623132 7.434017 28 C 6.140720 8.543344 7.946924 11.972647 8.815743 29 C 6.575367 8.973374 8.566076 12.990125 9.583934 30 C 5.852806 8.173550 7.947323 12.764365 9.096514 31 C 4.503735 6.807737 6.584548 11.501008 7.754050 32 H 6.771829 7.996010 7.091430 8.940619 7.186779 33 H 5.693870 7.604700 7.196165 11.288406 8.065631 34 H 2.522479 4.278925 3.262422 7.142184 3.856182 35 H 2.120273 4.255642 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817356 2.737931 2.724185 4.589582 2.159709 38 H 6.862702 5.071776 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772838 4.023321 2.683260 4.600321 2.149141 41 H 4.929958 7.191079 6.352622 9.895156 7.004760 42 H 7.641059 10.040352 9.644635 14.016548 10.657952 43 H 6.484419 8.709552 8.627263 13.634098 9.850249 44 H 3.351614 5.078123 4.946095 9.820967 6.065572 45 H 2.564228 3.917477 3.498404 8.054278 4.423325 46 H 2.756051 4.794575 4.179201 8.561138 5.074734 47 H 2.696657 4.495605 4.398067 9.428315 5.583288 48 H 3.437404 5.712061 5.401933 10.235714 6.524965 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094186 9.062677 7.972168 6.755449 27 C 8.751710 9.673149 9.446126 8.242698 7.147599 28 C 10.133506 11.059488 10.815940 9.594837 8.519469 29 C 10.860041 11.885013 11.770820 10.608542 9.453282 30 C 10.304276 11.426030 11.472659 10.406410 9.166388 31 C 8.939916 10.082321 10.183422 9.165257 7.896513 32 H 7.977249 8.427324 8.140664 7.360267 6.849311 33 H 9.076995 10.046659 10.108069 9.211264 8.148959 34 H 5.175506 6.058440 5.889976 4.774790 3.598491 35 H 6.796184 8.068378 8.396179 7.547219 6.170878 36 H 2.926053 4.245385 5.259626 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344030 9.150908 8.790034 7.531568 6.537524 42 H 11.939721 12.955288 12.815453 11.634099 10.498744 43 H 11.007177 12.180934 12.313805 11.297202 10.025314 44 H 7.008918 8.169830 8.492931 7.736969 6.502697 45 H 5.355590 6.449340 6.740508 6.029404 4.845711 46 H 6.432150 7.417524 7.287144 6.130134 4.898592 47 H 6.784376 7.936855 8.077438 7.109364 5.797422 48 H 7.829527 8.930552 8.921505 7.809990 6.527750 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555780 5.486445 6.282401 7.062438 7.116615 33 H 3.026008 3.484107 3.852048 3.854826 3.435917 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739867 4.020298 4.968308 5.018290 4.062171 36 H 7.288116 8.332779 9.610362 10.006599 9.160157 37 H 8.325711 9.172546 10.535576 11.145390 10.466064 38 H 10.066716 10.690410 12.076607 12.870379 12.364812 39 H 8.213264 8.302442 9.607604 10.716220 10.653829 40 H 5.948201 6.225134 7.577962 8.564181 8.370327 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734892 3.973915 4.898677 4.949037 4.018683 45 H 3.456499 4.470859 5.686999 6.109058 5.412054 46 H 3.350388 3.701913 4.812312 5.528498 5.299690 47 H 4.010669 4.736859 5.666154 6.000052 5.444446 48 H 2.669737 3.181407 3.947204 4.292491 3.923309 31 32 33 34 35 31 C 0.000000 32 H 6.411553 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.880995 4.865383 0.000000 35 H 2.792151 7.124607 4.746488 3.537609 0.000000 36 H 7.798896 8.815370 8.533864 5.318136 5.198803 37 H 9.084056 8.440413 9.244496 5.702687 6.800872 38 H 11.008033 9.191785 10.887732 7.081065 8.937800 39 H 9.484265 7.399778 9.493898 5.053140 8.091922 40 H 7.156000 6.464117 7.559652 2.810567 5.629113 41 H 3.371464 5.128768 4.055755 3.180202 4.515091 42 H 3.388367 7.825383 4.616158 6.935453 6.025884 43 H 2.133800 7.914565 3.969331 6.558044 4.529361 44 H 2.787699 5.163008 2.714197 3.617898 2.592943 45 H 4.094692 4.590168 3.807013 2.510076 3.091206 46 H 4.293670 7.291119 6.156093 2.657921 3.062330 47 H 4.447390 8.528199 6.766037 3.934000 2.517891 48 H 3.119808 7.773043 5.643907 3.751442 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309959 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877834 10.191189 7.486480 5.567676 42 H 11.068921 12.228525 13.944787 11.703247 9.590494 43 H 9.643821 11.082724 13.086143 11.599299 9.274003 44 H 5.966027 7.004352 8.971555 8.267216 6.075374 45 H 4.825008 5.459936 7.269928 6.604344 4.538168 46 H 5.807185 6.867858 8.445892 6.358169 4.011386 47 H 5.388570 6.974375 8.872164 7.525511 5.128739 48 H 6.710511 8.108408 9.923105 8.076595 5.683647 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466633 5.945759 4.491570 0.000000 45 H 4.550931 7.164020 6.059295 1.779292 0.000000 46 H 3.530792 6.493083 6.136198 4.755738 4.369451 47 H 4.902374 6.922402 6.029078 4.927152 4.844573 48 H 3.520062 5.196621 4.635335 4.446885 4.747879 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367494 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217106489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= 0.000019 -0.000008 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000033 -0.000020 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000057 -0.000004208 -0.000002115 2 9 -0.000001174 -0.000001836 -0.000000559 3 9 0.000001992 0.000004357 0.000001515 4 8 0.000000730 0.000001340 0.000000389 5 7 -0.000002907 0.000001134 0.000001367 6 7 -0.000002967 0.000002018 0.000001860 7 7 -0.000004048 0.000003186 0.000002801 8 7 0.000000725 -0.000001405 -0.000000895 9 7 0.000001183 0.000001574 0.000000360 10 6 -0.000003718 0.000003234 0.000002824 11 6 -0.000003512 0.000001800 0.000002086 12 6 -0.000002051 -0.000000490 0.000000419 13 6 0.000000003 0.000000137 -0.000000008 14 6 0.000000886 -0.000001619 -0.000001037 15 6 0.000002986 -0.000001146 -0.000001435 16 6 0.000000587 -0.000002203 -0.000001299 17 6 0.000000014 -0.000003937 -0.000001950 18 6 0.000000466 -0.000002245 -0.000001210 19 6 0.000001135 0.000000879 0.000000178 20 6 0.000000625 -0.000001467 -0.000000890 21 6 -0.000000125 -0.000002203 -0.000001118 22 6 0.000000061 -0.000001507 -0.000000750 23 6 0.000000845 0.000000151 -0.000000255 24 6 0.000001640 0.000000921 -0.000000015 25 6 0.000001387 0.000000133 -0.000000352 26 6 0.000000250 0.000000635 0.000000296 27 6 0.000001037 0.000002258 0.000000762 28 6 0.000001124 0.000002819 0.000001105 29 6 0.000000628 0.000001861 0.000000716 30 6 -0.000000220 0.000000269 0.000000184 31 6 -0.000000394 -0.000000307 0.000000021 32 1 -0.000004070 0.000004227 0.000003323 33 1 -0.000003506 0.000001310 0.000001741 34 1 0.000000669 0.000000827 0.000000216 35 1 0.000000262 -0.000002522 -0.000001354 36 1 -0.000000264 -0.000004889 -0.000002335 37 1 -0.000000902 -0.000003440 -0.000001420 38 1 -0.000000571 -0.000002081 -0.000000853 39 1 0.000002334 0.000002155 0.000000345 40 1 0.000002052 0.000000770 -0.000000266 41 1 0.000001516 0.000003046 0.000001015 42 1 0.000000726 0.000002360 0.000000941 43 1 -0.000000724 -0.000000537 -0.000000051 44 1 -0.000002644 -0.000001285 0.000000159 45 1 -0.000002153 -0.000000817 0.000000259 46 1 0.000003418 -0.000000202 -0.000001170 47 1 0.000003478 -0.000002289 -0.000002212 48 1 0.000003133 -0.000000764 -0.000001335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004889 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000026 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 19 50 DE= -5.46D-11 DEPred=-2.90D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00257 0.00343 0.00388 0.00688 Eigenvalues --- 0.00896 0.00982 0.01170 0.01339 0.01618 Eigenvalues --- 0.01686 0.01802 0.01900 0.02087 0.02102 Eigenvalues --- 0.02150 0.02161 0.02187 0.02194 0.02198 Eigenvalues --- 0.02209 0.02218 0.02220 0.02234 0.02241 Eigenvalues --- 0.02251 0.02264 0.02269 0.02298 0.02406 Eigenvalues --- 0.02487 0.02601 0.03237 0.03687 0.04551 Eigenvalues --- 0.04904 0.05054 0.05425 0.05556 0.05628 Eigenvalues --- 0.05669 0.05898 0.06531 0.06895 0.07319 Eigenvalues --- 0.07782 0.08255 0.08536 0.09454 0.12707 Eigenvalues --- 0.14945 0.15396 0.15860 0.15926 0.15979 Eigenvalues --- 0.15997 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16018 0.16024 0.16124 0.16782 0.17277 Eigenvalues --- 0.18881 0.19759 0.21012 0.21963 0.22019 Eigenvalues --- 0.22834 0.22925 0.23238 0.23693 0.24134 Eigenvalues --- 0.24557 0.24662 0.24753 0.24953 0.24991 Eigenvalues --- 0.25074 0.25392 0.25948 0.26209 0.27878 Eigenvalues --- 0.28798 0.29119 0.29554 0.30646 0.32181 Eigenvalues --- 0.33236 0.33611 0.34329 0.34577 0.34606 Eigenvalues --- 0.34663 0.34737 0.35007 0.35391 0.35486 Eigenvalues --- 0.35516 0.35535 0.35544 0.35574 0.35663 Eigenvalues --- 0.35831 0.35905 0.36278 0.36326 0.37379 Eigenvalues --- 0.38766 0.39384 0.40116 0.42368 0.42535 Eigenvalues --- 0.43017 0.43608 0.45806 0.46066 0.46544 Eigenvalues --- 0.46902 0.47208 0.47265 0.47542 0.47741 Eigenvalues --- 0.48073 0.49093 0.50121 0.50495 0.52450 Eigenvalues --- 0.53101 0.53866 0.54173 0.56262 0.60050 Eigenvalues --- 0.64771 0.68264 1.29875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.88270345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56654 0.43346 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001721 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 -0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 -0.00000 2.54505 R9 2.73532 0.00000 -0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 -0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 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-3.13493 0.00000 -0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 -0.00000 -0.00000 0.00000 0.00000 3.13849 D100 0.00387 -0.00000 -0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 -0.00000 0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 -0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 -0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 -0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 -0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 -0.00000 0.00000 -0.00000 0.00938 D112 -3.13005 0.00000 -0.00000 0.00000 -0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 -0.00000 0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 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=-1.123361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963345 7.934003 6.651641 2 9 0 -2.033485 10.791888 2.892935 3 9 0 2.330438 9.570818 -0.073270 4 8 0 1.107541 8.410838 4.416127 5 7 0 1.139983 11.152630 5.064388 6 7 0 2.168740 10.875927 5.890118 7 7 0 2.738523 12.508546 4.434592 8 7 0 -0.478881 7.355813 6.488332 9 7 0 3.707007 4.241667 12.056713 10 6 0 3.100278 11.713534 5.476461 11 6 0 1.500070 12.121399 4.200877 12 6 0 -0.086703 10.387083 5.130328 13 6 0 -0.047049 9.169789 4.171170 14 6 0 -1.327770 8.298335 4.357738 15 6 0 -1.293604 7.068915 3.440059 16 6 0 -1.457885 7.852547 5.790808 17 6 0 -2.195271 7.250140 8.027592 18 6 0 -0.874474 7.014121 7.766723 19 6 0 2.936078 4.713986 11.333918 20 6 0 0.108862 6.431824 8.698280 21 6 0 -0.140709 6.388290 10.075658 22 6 0 0.780884 5.823540 10.942997 23 6 0 1.975857 5.299549 10.436794 24 6 0 2.241281 5.346973 9.064421 25 6 0 1.310563 5.910785 8.204371 26 6 0 0.048636 9.668730 2.734308 27 6 0 1.163739 9.371495 1.952155 28 6 0 1.248240 9.869672 0.660844 29 6 0 0.260978 10.664942 0.101222 30 6 0 -0.856145 10.968314 0.872960 31 6 0 -0.940071 10.468422 2.161389 32 1 0 4.072576 11.757383 5.945555 33 1 0 0.833760 12.504636 3.439948 34 1 0 1.010898 8.011560 5.298144 35 1 0 -2.196966 8.913809 4.110617 36 1 0 -2.752092 7.042104 8.928926 37 1 0 -1.053380 6.815284 10.477745 38 1 0 0.587740 5.792807 12.009294 39 1 0 3.170503 4.941050 8.680810 40 1 0 1.505595 5.945994 7.138821 41 1 0 1.961104 8.762108 2.357485 42 1 0 0.371489 11.034066 -0.911214 43 1 0 -1.661409 11.585862 0.492826 44 1 0 -0.929921 11.037473 4.890373 45 1 0 -0.180557 10.044675 6.162649 46 1 0 -0.400355 6.477148 3.649381 47 1 0 -2.176668 6.447445 3.604255 48 1 0 -1.273982 7.375089 2.391696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812486 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668727 4.225583 4.795385 0.000000 5 N 5.451260 3.862155 5.505892 2.817573 0.000000 6 N 5.964322 5.162254 6.106674 3.061937 1.347864 7 N 7.638917 5.300536 5.396072 4.410402 2.188717 8 N 2.556078 5.210593 7.473496 2.814932 4.366251 9 N 9.345680 12.642526 13.320334 9.083929 10.160887 10 C 7.241093 5.820615 5.998616 4.000388 2.080186 11 C 6.592618 3.995538 5.046119 3.737469 1.346784 12 C 4.075177 2.993285 5.795369 2.416991 1.447469 13 C 4.023019 2.865487 4.881449 1.403242 2.477608 14 C 2.840746 2.976825 5.885197 2.438608 3.838770 15 C 3.721649 3.835009 5.633532 2.918726 5.023695 16 C 1.736111 4.167578 7.189663 2.963586 4.262294 17 C 1.717803 6.239780 9.565122 5.029757 5.927387 18 C 2.540270 6.274443 8.847240 4.135903 5.337407 19 C 8.191180 11.527690 12.412879 8.053949 9.164557 20 C 3.985440 7.569798 9.577515 4.821897 6.046023 21 C 4.698978 8.635148 10.919515 6.138332 7.032207 22 C 6.073635 9.869582 11.738883 7.028574 7.942682 23 C 6.757474 10.156300 11.350371 6.832461 7.988742 24 C 6.293041 9.274047 10.067086 5.681485 7.135739 25 C 4.977014 7.951049 9.107982 4.543377 6.112735 26 C 5.237061 2.371049 3.619214 2.352039 2.970230 27 C 6.417506 3.622820 2.345904 2.645218 3.585945 28 C 7.574557 4.074608 1.341414 4.031147 4.587908 29 C 7.795016 3.615845 2.347386 4.941261 5.063942 30 C 6.858607 2.344686 3.605920 4.790696 4.646134 31 C 5.538888 1.354749 4.061480 3.675623 3.636230 32 H 8.038717 6.894537 6.636442 4.725457 3.121263 33 H 6.754530 3.384350 4.815603 4.217471 2.135532 34 H 4.199117 4.773209 5.746700 0.972994 3.152400 35 H 2.829162 2.244249 6.199514 3.356499 4.130040 36 H 2.454820 7.142161 10.642653 6.093895 6.854147 37 H 4.420246 8.619938 11.417842 6.630127 7.275153 38 H 6.774907 10.722389 12.778839 8.048631 8.790017 39 H 7.120350 9.737211 9.938530 5.872202 7.468952 40 H 4.915379 7.350872 8.113814 3.694180 5.616583 41 H 6.586025 4.512588 2.588241 2.256095 3.703533 42 H 8.827700 4.507116 2.584710 5.983616 6.025982 43 H 7.277507 2.555261 4.507296 5.756749 5.379095 44 H 4.107116 2.295196 6.117089 3.357882 2.080396 45 H 3.526749 3.831801 6.739164 2.716424 2.043910 46 H 4.207720 4.675073 5.557532 2.569203 5.122013 47 H 3.480701 4.404618 6.602549 3.911531 5.938933 48 H 4.616651 3.535901 4.887651 3.292833 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445105 6.412502 0.000000 9 N 9.187304 11.286097 7.630625 0.000000 10 C 1.319266 1.359560 5.729223 9.974800 0.000000 11 C 2.202693 1.318435 5.644423 11.343496 2.086656 12 C 2.429664 3.600910 3.344634 10.006657 3.469312 13 C 3.282592 4.356156 2.974260 10.028016 4.252069 14 C 4.606273 5.853761 2.479595 10.053843 5.702871 15 C 5.699470 6.843736 3.168288 10.355972 6.710113 16 C 4.722615 6.413071 1.300666 8.886851 5.981879 17 C 6.062979 8.056227 2.307917 7.753812 7.380582 18 C 5.262732 7.371944 1.381134 6.861522 6.567225 19 C 8.257922 10.411287 6.490062 1.157518 9.128551 20 C 5.646142 7.875322 2.466388 5.387254 6.872056 21 C 6.556766 8.807334 3.730868 4.830889 7.746924 22 C 7.279035 9.533153 4.876363 3.507831 8.363889 23 C 7.197601 9.411574 5.083731 2.596176 8.185868 24 C 6.375797 8.542288 4.250995 3.510536 7.358290 25 C 5.544806 7.731802 2.869670 4.834194 6.657062 26 C 3.988897 4.265091 4.440783 11.390519 4.584009 27 C 4.333693 4.299247 5.228582 11.614019 4.653607 28 C 5.404182 4.840017 6.577389 12.945494 5.479054 29 C 6.098803 5.321203 7.231383 14.002405 6.168822 30 C 5.859209 5.289534 6.687666 13.825572 6.115624 31 C 4.871774 4.781381 5.350090 12.581146 5.372562 32 H 2.098721 2.151035 6.354855 9.693600 1.080432 33 H 3.230820 2.148826 6.125850 12.279285 3.148068 34 H 3.145732 4.894210 2.016431 8.195081 4.254635 35 H 5.106459 6.114421 3.321550 10.946518 6.145306 36 H 6.938814 8.957002 3.349986 7.703600 8.245727 37 H 6.922225 9.127511 4.066650 5.637191 8.139937 38 H 8.110609 10.349064 5.836240 3.483979 9.167648 39 H 6.634324 8.688151 4.894491 3.489083 7.492617 40 H 5.128670 7.204169 2.519697 5.651248 6.210553 41 H 4.121995 4.353682 4.999508 10.842397 4.442594 42 H 7.036564 6.029475 8.306982 15.014309 6.979280 43 H 6.656186 5.978985 7.432212 14.713279 6.893953 44 H 3.259952 3.978602 4.038753 10.910568 4.128325 45 H 2.506880 4.192597 2.724893 9.139368 3.744306 46 H 5.565106 6.844477 2.972854 9.620344 6.558383 47 H 6.612049 7.847643 3.467782 10.532195 7.686547 48 H 6.028860 6.828323 4.173126 11.315526 6.889995 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332636 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823320 3.914571 2.549920 1.534528 0.000000 16 C 5.431434 2.956391 2.519684 1.506435 2.483362 17 C 7.213075 4.762416 4.813719 3.913962 4.678814 18 C 6.666184 4.352935 4.273118 3.670948 4.347262 19 C 10.383263 8.933407 8.947524 8.927208 9.260070 20 C 7.384671 5.330347 5.292966 4.938429 5.479205 21 C 8.371007 6.359996 6.527517 6.144265 6.769312 22 C 9.253996 7.440817 7.598717 7.344159 7.883434 23 C 9.254765 7.635165 7.637339 7.540663 7.923025 24 C 8.372353 6.804359 6.617724 6.603145 6.862502 25 C 7.391590 5.607079 5.360124 5.240017 5.551722 26 C 3.205163 2.505047 1.524031 2.531403 3.009773 27 C 3.568171 3.563118 2.535887 3.625758 3.681613 28 C 4.203038 4.693195 3.806573 4.771997 4.693532 29 C 4.523692 5.048762 4.346820 5.122780 5.147423 30 C 4.237498 4.365209 3.842853 4.415302 4.688995 31 C 3.584150 3.090219 2.554047 3.111838 3.649196 32 H 3.129567 4.454426 5.178358 6.606808 7.553484 33 H 1.081597 2.861585 3.525864 4.817418 5.837186 34 H 4.281829 2.622213 1.931532 2.536922 3.106733 35 H 4.895392 2.768314 2.165949 1.093334 2.160867 36 H 8.138463 5.720362 5.872014 4.950007 5.679399 37 H 8.606628 6.502852 6.806562 6.303112 7.046351 38 H 10.092314 8.299543 8.558221 8.276059 8.865646 39 H 8.626561 7.271491 6.969341 7.084827 7.205659 40 H 6.838653 5.127644 4.648710 4.614747 4.772558 41 H 3.859467 3.810868 2.736482 3.877214 3.825179 42 H 5.346911 6.093337 5.429671 6.175238 6.117887 43 H 4.902183 5.042142 4.687620 5.084948 5.405948 44 H 2.748665 1.091606 2.187455 2.818662 4.240887 45 H 3.314490 1.091668 2.179275 2.761070 4.184079 46 H 5.981081 4.192753 2.765394 2.163005 1.091741 47 H 6.787350 4.713555 3.502545 2.171211 1.092239 48 H 5.787569 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721980 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237271 5.764051 10.336348 6.786026 27 C 4.890335 7.259065 6.597024 10.623138 7.434019 28 C 6.140719 8.543341 7.946924 11.972652 8.815745 29 C 6.575366 8.973370 8.566076 12.990131 9.583936 30 C 5.852804 8.173544 7.947323 12.764372 9.096516 31 C 4.503733 6.807731 6.584548 11.501015 7.754052 32 H 6.771830 7.996000 7.091438 8.940667 7.186800 33 H 5.693866 7.604685 7.196166 11.288433 8.065642 34 H 2.522477 4.278921 3.262422 7.142190 3.856185 35 H 2.120273 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817356 2.737931 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772837 4.023321 2.683260 4.600322 2.149140 41 H 4.929958 7.191078 6.352623 9.895161 7.004763 42 H 7.641058 10.040348 9.644634 14.016554 10.657954 43 H 6.484418 8.709546 8.627263 13.634106 9.850251 44 H 3.351608 5.078104 4.946092 9.820983 6.065577 45 H 2.564227 3.917462 3.498405 8.054296 4.423334 46 H 2.756048 4.794577 4.179190 8.561111 5.074715 47 H 2.696660 4.495617 4.398065 9.428295 5.583278 48 H 3.437404 5.712066 5.401927 10.235693 6.524953 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094188 9.062682 7.972177 6.755457 27 C 8.751709 9.673149 9.446131 8.242706 7.147607 28 C 10.133505 11.059488 10.815944 9.594845 8.519476 29 C 10.860041 11.885015 11.770824 10.608550 9.453289 30 C 10.304276 11.426032 11.472665 10.406418 9.166395 31 C 8.939917 10.082324 10.183428 9.165265 7.896521 32 H 7.977260 8.427346 8.140705 7.360321 6.849356 33 H 9.077000 10.046671 10.108092 9.211294 8.148984 34 H 5.175505 6.058441 5.889981 4.774799 3.598501 35 H 6.796187 8.068381 8.396181 7.547220 6.170878 36 H 2.926054 4.245386 5.259627 5.274998 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344029 9.150908 8.790038 7.531576 6.537532 42 H 11.939721 12.955289 12.815458 11.634107 10.498750 43 H 11.007177 12.180937 12.313811 11.297211 10.025320 44 H 7.008919 8.169835 8.492945 7.736988 6.502713 45 H 5.355593 6.449347 6.740524 6.029426 4.845732 46 H 6.432134 7.417504 7.287118 6.130105 4.898565 47 H 6.784371 7.936845 8.077421 7.109341 5.797401 48 H 7.829518 8.930539 8.921487 7.809967 6.527729 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555777 5.486441 6.282396 7.062431 7.116609 33 H 3.026005 3.484104 3.852044 3.854821 3.435912 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020296 4.968305 5.018287 4.062169 36 H 7.288109 8.332775 9.610358 10.006594 9.160149 37 H 8.325708 9.172542 10.535572 11.145386 10.466062 38 H 10.066716 10.690408 12.076606 12.870379 12.364813 39 H 8.213275 8.302454 9.607614 10.716231 10.653840 40 H 5.948212 6.225145 7.577973 8.564190 8.370336 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734894 3.973918 4.898679 4.949039 4.018685 45 H 3.456499 4.470858 5.686998 6.109058 5.412055 46 H 3.350395 3.701920 4.812321 5.528509 5.299700 47 H 4.010668 4.736858 5.666153 6.000052 5.444447 48 H 2.669736 3.181402 3.947201 4.292494 3.923316 31 32 33 34 35 31 C 0.000000 32 H 6.411549 0.000000 33 H 2.987868 4.162497 0.000000 34 H 4.436404 4.881004 4.865388 0.000000 35 H 2.792149 7.124610 4.746487 3.537608 0.000000 36 H 7.798887 8.815353 8.533843 5.318132 5.198803 37 H 9.084054 8.440410 9.244491 5.702683 6.800876 38 H 11.008034 9.191800 10.887739 7.081064 8.937804 39 H 9.484276 7.399848 9.493936 5.053153 8.091922 40 H 7.156009 6.464172 7.559683 2.810584 5.629112 41 H 3.371464 5.128765 4.055754 3.180202 4.515089 42 H 3.388367 7.825376 4.616154 6.935453 6.025881 43 H 2.133801 7.914560 3.969325 6.558044 4.529360 44 H 2.787701 5.163009 2.714199 3.617901 2.592946 45 H 4.094693 4.590167 3.807013 2.510078 3.091214 46 H 4.293679 7.291118 6.156095 2.657907 3.062331 47 H 4.447391 8.528198 6.766035 3.933992 2.517889 48 H 3.119815 7.773036 5.643904 3.751428 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309959 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289128 4.958116 4.298251 0.000000 40 H 4.746982 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877829 10.191187 7.486492 5.567689 42 H 11.068915 12.228522 13.944787 11.703257 9.590503 43 H 9.643812 11.082722 13.086145 11.599309 9.274011 44 H 5.966003 7.004345 8.971558 8.267240 6.075394 45 H 4.824989 5.459930 7.269932 6.604371 4.538194 46 H 5.807189 6.867848 8.445874 6.358136 4.011354 47 H 5.388586 6.974378 8.872158 7.525482 5.128711 48 H 6.710519 8.108405 9.923095 8.076567 5.683622 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945762 4.491572 0.000000 45 H 4.550930 7.164020 6.059297 1.779292 0.000000 46 H 3.530796 6.493094 6.136209 4.755740 4.369448 47 H 4.902372 6.922402 6.029080 4.927152 4.844575 48 H 3.520053 5.196624 4.635344 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216594936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000022 0.000009 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2268. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1630 132. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000049 -0.000004384 -0.000002134 2 9 -0.000001178 -0.000001837 -0.000000520 3 9 0.000001955 0.000004343 0.000001537 4 8 0.000000724 0.000001223 0.000000431 5 7 -0.000002817 0.000001112 0.000001521 6 7 -0.000003028 0.000001965 0.000001860 7 7 -0.000004052 0.000003225 0.000002854 8 7 0.000000833 -0.000001191 -0.000000861 9 7 0.000001232 0.000001575 0.000000410 10 6 -0.000003780 0.000003198 0.000002751 11 6 -0.000003584 0.000001792 0.000001953 12 6 -0.000001923 -0.000000310 0.000000453 13 6 -0.000000037 -0.000000005 0.000000063 14 6 0.000000959 -0.000001467 -0.000001050 15 6 0.000002853 -0.000001196 -0.000001468 16 6 0.000000614 -0.000002269 -0.000001237 17 6 -0.000000029 -0.000003944 -0.000001915 18 6 0.000000411 -0.000002246 -0.000001348 19 6 0.000000844 0.000001040 -0.000000108 20 6 0.000000551 -0.000001440 -0.000000881 21 6 -0.000000169 -0.000002280 -0.000000935 22 6 0.000000154 -0.000001560 -0.000000777 23 6 0.000001001 0.000000076 -0.000000132 24 6 0.000001632 0.000000951 0.000000123 25 6 0.000001610 0.000000101 -0.000000409 26 6 0.000000220 0.000000671 0.000000228 27 6 0.000001041 0.000002222 0.000000796 28 6 0.000001207 0.000002834 0.000000969 29 6 0.000000574 0.000001862 0.000000739 30 6 -0.000000202 0.000000281 0.000000225 31 6 -0.000000378 -0.000000283 -0.000000083 32 1 -0.000004068 0.000004204 0.000003342 33 1 -0.000003511 0.000001362 0.000001725 34 1 0.000000707 0.000000869 0.000000174 35 1 0.000000317 -0.000002484 -0.000001327 36 1 -0.000000268 -0.000004914 -0.000002319 37 1 -0.000000921 -0.000003471 -0.000001441 38 1 -0.000000606 -0.000002094 -0.000000893 39 1 0.000002320 0.000002206 0.000000329 40 1 0.000002053 0.000000788 -0.000000270 41 1 0.000001506 0.000003027 0.000001029 42 1 0.000000742 0.000002364 0.000000939 43 1 -0.000000719 -0.000000526 -0.000000025 44 1 -0.000002616 -0.000001282 0.000000175 45 1 -0.000002228 -0.000000862 0.000000244 46 1 0.000003460 -0.000000204 -0.000001168 47 1 0.000003513 -0.000002270 -0.000002208 48 1 0.000003124 -0.000000772 -0.000001362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004914 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000068 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 19 51 DE= 5.00D-12 DEPred=-1.12D-11 R=-4.45D-01 Trust test=-4.45D-01 RLast= 6.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00293 0.00360 0.00373 0.00690 Eigenvalues --- 0.00915 0.00998 0.01242 0.01379 0.01618 Eigenvalues --- 0.01658 0.01795 0.01880 0.02080 0.02102 Eigenvalues --- 0.02150 0.02161 0.02184 0.02194 0.02196 Eigenvalues --- 0.02209 0.02218 0.02219 0.02234 0.02240 Eigenvalues --- 0.02258 0.02265 0.02269 0.02299 0.02385 Eigenvalues --- 0.02486 0.02574 0.03258 0.03755 0.04513 Eigenvalues --- 0.04913 0.04969 0.05401 0.05563 0.05627 Eigenvalues --- 0.05672 0.05943 0.06510 0.06751 0.07541 Eigenvalues --- 0.07756 0.08251 0.08542 0.09383 0.12711 Eigenvalues --- 0.15137 0.15408 0.15847 0.15938 0.15980 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16017 0.16024 0.16096 0.16750 0.17331 Eigenvalues --- 0.18855 0.19700 0.21111 0.21923 0.22024 Eigenvalues --- 0.22872 0.22947 0.23165 0.23698 0.24083 Eigenvalues --- 0.24501 0.24626 0.24720 0.24958 0.24991 Eigenvalues --- 0.25096 0.25331 0.25923 0.26095 0.27953 Eigenvalues --- 0.28828 0.29120 0.29544 0.30673 0.32344 Eigenvalues --- 0.33255 0.33402 0.34310 0.34548 0.34617 Eigenvalues --- 0.34659 0.34730 0.35007 0.35389 0.35479 Eigenvalues --- 0.35508 0.35520 0.35543 0.35579 0.35664 Eigenvalues --- 0.35824 0.35908 0.36296 0.36376 0.37238 Eigenvalues --- 0.38463 0.39366 0.40176 0.42362 0.42523 Eigenvalues --- 0.42942 0.43710 0.45806 0.46055 0.46545 Eigenvalues --- 0.46867 0.46955 0.47203 0.47371 0.47760 Eigenvalues --- 0.48086 0.48443 0.50164 0.50388 0.52713 Eigenvalues --- 0.53013 0.53840 0.54123 0.56371 0.60118 Eigenvalues --- 0.64779 0.68921 1.29791 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.11323328D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35742 0.64258 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 -0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 -0.00000 0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 0.00000 2.04032 R31 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 0.00000 -0.00000 2.61886 R36 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63450 0.00000 -0.00000 0.00000 -0.00000 2.63450 R44 2.63567 0.00000 -0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 0.00000 2.62039 R46 2.04531 0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 -0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 -0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 0.00000 -0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 0.00000 1.94489 A16 1.90657 0.00000 -0.00000 0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 -0.00000 0.00000 1.85649 A18 1.93007 0.00000 -0.00000 0.00000 -0.00000 1.93007 A19 1.91875 0.00000 -0.00000 0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 -0.00000 0.00000 0.00000 1.90534 A21 1.91530 -0.00000 0.00000 -0.00000 0.00000 1.91530 A22 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 0.00000 -0.00000 0.00000 -0.00000 1.86501 A24 1.92153 0.00000 -0.00000 0.00000 0.00000 1.92153 A25 1.90483 -0.00000 -0.00000 0.00000 -0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 -0.00000 0.00000 0.00000 1.88716 A30 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 -0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 -0.00000 0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 -0.00000 0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 -0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 -0.00000 0.00000 1.90103 A37 1.89784 0.00000 -0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 -0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 0.00000 -0.00000 0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 -0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 -0.00000 -0.00000 0.00000 0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 0.00000 2.11156 A44 2.24517 0.00000 -0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 -0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 -0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 -0.00000 0.00000 0.00000 2.10562 A52 2.09693 -0.00000 -0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.932701D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963354 7.933977 6.651632 2 9 0 -2.033481 10.791897 2.892943 3 9 0 2.330430 9.570815 -0.073275 4 8 0 1.107538 8.410830 4.416122 5 7 0 1.139991 11.152620 5.064390 6 7 0 2.168751 10.875909 5.890115 7 7 0 2.738534 12.508534 4.434595 8 7 0 -0.478882 7.355817 6.488331 9 7 0 3.707014 4.241698 12.056722 10 6 0 3.100291 11.713514 5.476458 11 6 0 1.500079 12.121393 4.200884 12 6 0 -0.086697 10.387078 5.130331 13 6 0 -0.047050 9.169786 4.171170 14 6 0 -1.327774 8.298337 4.357737 15 6 0 -1.293615 7.068920 3.440053 16 6 0 -1.457888 7.852543 5.790805 17 6 0 -2.195278 7.250117 8.027583 18 6 0 -0.874478 7.014113 7.766719 19 6 0 2.936084 4.714010 11.333925 20 6 0 0.108861 6.431825 8.698279 21 6 0 -0.140716 6.388285 10.075656 22 6 0 0.780879 5.823542 10.942997 23 6 0 1.975860 5.299565 10.436798 24 6 0 2.241289 5.346996 9.064427 25 6 0 1.310569 5.910800 8.204374 26 6 0 0.048635 9.668731 2.734309 27 6 0 1.163735 9.371493 1.952152 28 6 0 1.248235 9.869672 0.660842 29 6 0 0.260975 10.664948 0.101224 30 6 0 -0.856144 10.968323 0.872966 31 6 0 -0.940069 10.468428 2.161394 32 1 0 4.072590 11.757357 5.945548 33 1 0 0.833767 12.504637 3.439959 34 1 0 1.010897 8.011554 5.298140 35 1 0 -2.196968 8.913815 4.110620 36 1 0 -2.752102 7.042070 8.928914 37 1 0 -1.053393 6.815268 10.477740 38 1 0 0.587731 5.792804 12.009293 39 1 0 3.170518 4.941084 8.680818 40 1 0 1.505605 5.946014 7.138825 41 1 0 1.961097 8.762101 2.357479 42 1 0 0.371486 11.034074 -0.911210 43 1 0 -1.661407 11.585876 0.492835 44 1 0 -0.929913 11.037471 4.890379 45 1 0 -0.180551 10.044668 6.162651 46 1 0 -0.400367 6.477149 3.649370 47 1 0 -2.176680 6.447452 3.604249 48 1 0 -1.273995 7.375098 2.391692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812495 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668731 4.225583 4.795385 0.000000 5 N 5.451279 3.862154 5.505893 2.817573 0.000000 6 N 5.964341 5.162252 6.106671 3.061934 1.347863 7 N 7.638936 5.300534 5.396076 4.410404 2.188717 8 N 2.556078 5.210590 7.473496 2.814930 4.366243 9 N 9.345680 12.642517 13.320334 9.083926 10.160864 10 C 7.241113 5.820613 5.998615 4.000388 2.080186 11 C 6.592636 3.995537 5.046124 3.737472 1.346784 12 C 4.075195 2.993285 5.795370 2.416991 1.447469 13 C 4.023027 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885196 2.438607 3.838770 15 C 3.721638 3.835009 5.633530 2.918727 5.023696 16 C 1.736111 4.167579 7.189663 2.963587 4.262296 17 C 1.717803 6.239785 9.565123 5.029761 5.927400 18 C 2.540270 6.274443 8.847241 4.135904 5.337406 19 C 8.191179 11.527682 12.412879 8.053946 9.164535 20 C 3.985440 7.569795 9.577515 4.821897 6.046015 21 C 4.698978 8.635145 10.919518 6.138335 7.032204 22 C 6.073635 9.869577 11.738885 7.028575 7.942674 23 C 6.757474 10.156293 11.350372 6.832459 7.988723 24 C 6.293041 9.274040 10.067085 5.681479 7.135715 25 C 4.977015 7.951043 9.107980 4.543372 6.112715 26 C 5.237066 2.371049 3.619214 2.352039 2.970230 27 C 6.417509 3.622820 2.345904 2.645218 3.585946 28 C 7.574560 4.074608 1.341414 4.031146 4.587909 29 C 7.795020 3.615845 2.347386 4.941261 5.063942 30 C 6.858612 2.344686 3.605920 4.790696 4.646134 31 C 5.538895 1.354749 4.061480 3.675623 3.636229 32 H 8.038737 6.894535 6.636439 4.725455 3.121263 33 H 6.754546 3.384349 4.815613 4.217476 2.135532 34 H 4.199122 4.773208 5.746701 0.972994 3.152396 35 H 2.829164 2.244250 6.199513 3.356499 4.130039 36 H 2.454820 7.142168 10.642654 6.093899 6.854163 37 H 4.420245 8.619936 11.417847 6.630132 7.275158 38 H 6.774907 10.722384 12.778843 8.048634 8.790011 39 H 7.120350 9.737203 9.938526 5.872194 7.468921 40 H 4.915380 7.350867 8.113810 3.694170 5.616557 41 H 6.586027 4.512588 2.588241 2.256095 3.703534 42 H 8.827703 4.507116 2.584710 5.983616 6.025982 43 H 7.277514 2.555261 4.507296 5.756748 5.379094 44 H 4.107136 2.295195 6.117089 3.357882 2.080395 45 H 3.526770 3.831801 6.739165 2.716425 2.043910 46 H 4.207710 4.675071 5.557527 2.569203 5.122012 47 H 3.480683 4.404618 6.602547 3.911531 5.938933 48 H 4.616640 3.535900 4.887650 3.292834 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445095 6.412495 0.000000 9 N 9.187277 11.286069 7.630625 0.000000 10 C 1.319266 1.359560 5.729214 9.974769 0.000000 11 C 2.202693 1.318435 5.644415 11.343472 2.086656 12 C 2.429664 3.600910 3.344626 10.006639 3.469312 13 C 3.282590 4.356157 2.974257 10.028010 4.252068 14 C 4.606272 5.853761 2.479595 10.053844 5.702870 15 C 5.699468 6.843737 3.168296 10.355986 6.710112 16 C 4.722617 6.413073 1.300666 8.886851 5.981881 17 C 6.062993 8.056241 2.307917 7.753812 7.380596 18 C 5.262732 7.371944 1.381134 6.861521 6.567225 19 C 8.257897 10.411262 6.490062 1.157518 9.128523 20 C 5.646133 7.875314 2.466388 5.387253 6.872047 21 C 6.556765 8.807332 3.730867 4.830888 7.746923 22 C 7.279026 9.533144 4.876363 3.507831 8.363881 23 C 7.197579 9.411554 5.083731 2.596176 8.185846 24 C 6.375766 8.542261 4.250995 3.510536 7.358258 25 C 5.544780 7.731779 2.869671 4.834194 6.657036 26 C 3.988894 4.265092 4.440781 11.390514 4.584007 27 C 4.333690 4.299249 5.228581 11.614017 4.653606 28 C 5.404179 4.840020 6.577388 12.945492 5.479052 29 C 6.098800 5.321204 7.231381 14.002401 6.168820 30 C 5.859207 5.289533 6.687665 13.825567 6.115621 31 C 4.871772 4.781380 5.350087 12.581140 5.372560 32 H 2.098721 2.151035 6.354846 9.693566 1.080432 33 H 3.230820 2.148826 6.125844 12.279263 3.148068 34 H 3.145725 4.894207 2.016430 8.195077 4.254629 35 H 5.106458 6.114421 3.321549 10.946516 6.145305 36 H 6.938833 8.957020 3.349986 7.703599 8.245747 37 H 6.922234 9.127518 4.066649 5.637191 8.139946 38 H 8.110606 10.349059 5.836239 3.483979 9.167644 39 H 6.634283 8.688114 4.894492 3.489082 7.492574 40 H 5.128636 7.204141 2.519698 5.651248 6.210519 41 H 4.121992 4.353686 4.999507 10.842397 4.442593 42 H 7.036562 6.029476 8.306981 15.014306 6.979278 43 H 6.656184 5.978983 7.432210 14.713272 6.893950 44 H 3.259953 3.978601 4.038745 10.910550 4.128325 45 H 2.506882 4.192597 2.724883 9.139348 3.744306 46 H 5.565104 6.844477 2.972864 9.620363 6.558381 47 H 6.612048 7.847643 3.467791 10.532213 7.686546 48 H 6.028859 6.828324 4.173132 11.315541 6.889994 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823321 3.914571 2.549920 1.534528 0.000000 16 C 5.431436 2.956393 2.519685 1.506435 2.483362 17 C 7.213087 4.762427 4.813724 3.913962 4.678809 18 C 6.666184 4.352934 4.273118 3.670949 4.347265 19 C 10.383242 8.933391 8.947518 8.927209 9.260084 20 C 7.384663 5.330340 5.292963 4.938430 5.479212 21 C 8.371003 6.359993 6.527517 6.144266 6.769318 22 C 9.253987 7.440809 7.598715 7.344160 7.883442 23 C 9.254747 7.635151 7.637334 7.540664 7.923037 24 C 8.372330 6.804341 6.617717 6.603147 6.862517 25 C 7.391571 5.607064 5.360117 5.240019 5.551735 26 C 3.205165 2.505047 1.524031 2.531403 3.009772 27 C 3.568175 3.563119 2.535887 3.625758 3.681611 28 C 4.203042 4.693195 3.806573 4.771996 4.693530 29 C 4.523695 5.048763 4.346820 5.122780 5.147421 30 C 4.237498 4.365209 3.842853 4.415302 4.688994 31 C 3.584151 3.090219 2.554047 3.111838 3.649195 32 H 3.129567 4.454426 5.178356 6.606807 7.553483 33 H 1.081597 2.861584 3.525867 4.817420 5.837189 34 H 4.281828 2.622210 1.931531 2.536924 3.106738 35 H 4.895392 2.768313 2.165949 1.093334 2.160867 36 H 8.138479 5.720375 5.872019 4.950007 5.679392 37 H 8.606632 6.502854 6.806564 6.303111 7.046352 38 H 10.092308 8.299538 8.558220 8.276059 8.865653 39 H 8.626530 7.271469 6.969332 7.084829 7.205677 40 H 6.838629 5.127624 4.648702 4.614750 4.772574 41 H 3.859472 3.810869 2.736482 3.877213 3.825177 42 H 5.346914 6.093337 5.429672 6.175237 6.117884 43 H 4.902182 5.042142 4.687621 5.084948 5.405947 44 H 2.748664 1.091605 2.187454 2.818662 4.240887 45 H 3.314489 1.091668 2.179275 2.761070 4.184080 46 H 5.981083 4.192753 2.765393 2.163005 1.091741 47 H 6.787351 4.713556 3.502545 2.171211 1.092239 48 H 5.787571 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237274 5.764051 10.336344 6.786025 27 C 4.890335 7.259067 6.597025 10.623136 7.434019 28 C 6.140719 8.543343 7.946925 11.972651 8.815745 29 C 6.575366 8.973372 8.566076 12.990128 9.583936 30 C 5.852805 8.173547 7.947323 12.764367 9.096515 31 C 4.503734 6.807735 6.584548 11.501009 7.754050 32 H 6.771832 7.996015 7.091439 8.940636 7.186792 33 H 5.693868 7.604695 7.196166 11.288414 8.065635 34 H 2.522479 4.278925 3.262424 7.142187 3.856184 35 H 2.120273 4.255642 4.327229 9.806258 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737931 2.724185 4.589582 2.159709 38 H 6.862701 5.071776 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772838 4.023321 2.683260 4.600322 2.149140 41 H 4.929958 7.191079 6.352623 9.895160 7.004763 42 H 7.641058 10.040350 9.644635 14.016551 10.657953 43 H 6.484418 8.709549 8.627263 13.634100 9.850249 44 H 3.351610 5.078115 4.946091 9.820966 6.065570 45 H 2.564229 3.917475 3.498404 8.054277 4.423325 46 H 2.756048 4.794573 4.179195 8.561129 5.074726 47 H 2.696659 4.495608 4.398067 9.428311 5.583286 48 H 3.437404 5.712062 5.401930 10.235706 6.524960 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094186 9.062679 7.972171 6.755452 27 C 8.751710 9.673150 9.446129 8.242703 7.147603 28 C 10.133507 11.059489 10.815943 9.594842 8.519473 29 C 10.860041 11.885014 11.770822 10.608546 9.453286 30 C 10.304275 11.426030 11.472661 10.406413 9.166391 31 C 8.939915 10.082321 10.183424 9.165259 7.896516 32 H 7.977260 8.427338 8.140681 7.360285 6.849328 33 H 9.076996 10.046662 10.108076 9.211274 8.148968 34 H 5.175507 6.058442 5.889978 4.774793 3.598495 35 H 6.796185 8.068379 8.396179 7.547220 6.170878 36 H 2.926053 4.245385 5.259626 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344032 9.150911 8.790038 7.531573 6.537529 42 H 11.939721 12.955288 12.815456 11.634104 10.498748 43 H 11.007176 12.180934 12.313806 11.297205 10.025316 44 H 7.008914 8.169826 8.492930 7.736970 6.502698 45 H 5.355589 6.449338 6.740507 6.029405 4.845713 46 H 6.432143 7.417516 7.287135 6.130125 4.898583 47 H 6.784376 7.936854 8.077435 7.109360 5.797417 48 H 7.829523 8.930547 8.921499 7.809982 6.527742 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555774 5.486438 6.282392 7.062428 7.116606 33 H 3.026010 3.484113 3.852053 3.854828 3.435915 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020296 4.968305 5.018287 4.062169 36 H 7.288114 8.332778 9.610361 10.006597 9.160154 37 H 8.325710 9.172545 10.535576 11.145388 10.466062 38 H 10.066716 10.690410 12.076608 12.870379 12.364811 39 H 8.213268 8.302448 9.607610 10.716225 10.653834 40 H 5.948206 6.225139 7.577968 8.564185 8.370331 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949039 4.018685 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350393 3.701916 4.812317 5.528505 5.299698 47 H 4.010668 4.736856 5.666152 6.000051 5.444446 48 H 2.669736 3.181401 3.947199 4.292492 3.923314 31 32 33 34 35 31 C 0.000000 32 H 6.411546 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.880998 4.865388 0.000000 35 H 2.792150 7.124609 4.746487 3.537609 0.000000 36 H 7.798892 8.815374 8.533857 5.318136 5.198803 37 H 9.084054 8.440421 9.244493 5.702688 6.800873 38 H 11.008031 9.191797 10.887732 7.081066 8.937801 39 H 9.484269 7.399798 9.493911 5.053144 8.091922 40 H 7.156004 6.464134 7.559664 2.810572 5.629114 41 H 3.371464 5.128762 4.055763 3.180202 4.515089 42 H 3.388367 7.825372 4.616160 6.935453 6.025881 43 H 2.133801 7.914556 3.969326 6.558044 4.529360 44 H 2.787700 5.163009 2.714196 3.617898 2.592945 45 H 4.094692 4.590168 3.807012 2.510075 3.091213 46 H 4.293677 7.291116 6.156098 2.657914 3.062330 47 H 4.447391 8.528197 6.766038 3.933996 2.517890 48 H 3.119813 7.773034 5.643908 3.751433 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309959 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877834 10.191191 7.486487 5.567682 42 H 11.068918 12.228524 13.944787 11.703253 9.590499 43 H 9.643817 11.082721 13.086142 11.599303 9.274007 44 H 5.966018 7.004345 8.971550 8.267219 6.075377 45 H 4.825005 5.459933 7.269926 6.604346 4.538172 46 H 5.807183 6.867852 8.445885 6.358158 4.011375 47 H 5.388574 6.974377 8.872164 7.525505 5.128732 48 H 6.710513 8.108406 9.923101 8.076586 5.683638 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945762 4.491572 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530793 6.493090 6.136206 4.755739 4.369449 47 H 4.902370 6.922400 6.029080 4.927152 4.844575 48 H 3.520053 5.196622 4.635342 4.446887 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217467473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000015 -0.000007 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3587 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3090 1477. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000061 -0.000004296 -0.000002111 2 9 -0.000001181 -0.000001849 -0.000000535 3 9 0.000001972 0.000004362 0.000001534 4 8 0.000000751 0.000001252 0.000000434 5 7 -0.000002910 0.000001122 0.000001406 6 7 -0.000002962 0.000002001 0.000001953 7 7 -0.000004118 0.000003164 0.000002861 8 7 0.000000794 -0.000001339 -0.000000984 9 7 0.000001221 0.000001541 0.000000396 10 6 -0.000003731 0.000003255 0.000002750 11 6 -0.000003477 0.000001840 0.000001940 12 6 -0.000001986 -0.000000399 0.000000434 13 6 -0.000000049 0.000000046 0.000000014 14 6 0.000000899 -0.000001524 -0.000001015 15 6 0.000002858 -0.000001189 -0.000001478 16 6 0.000000544 -0.000002220 -0.000001302 17 6 -0.000000028 -0.000003869 -0.000001897 18 6 0.000000420 -0.000002275 -0.000001210 19 6 0.000001040 0.000000949 0.000000085 20 6 0.000000580 -0.000001439 -0.000000900 21 6 -0.000000172 -0.000002225 -0.000001009 22 6 -0.000000013 -0.000001459 -0.000000722 23 6 0.000000950 0.000000085 -0.000000194 24 6 0.000001636 0.000000923 -0.000000065 25 6 0.000001523 0.000000127 -0.000000404 26 6 0.000000242 0.000000676 0.000000216 27 6 0.000001013 0.000002261 0.000000809 28 6 0.000001203 0.000002812 0.000001015 29 6 0.000000576 0.000001865 0.000000729 30 6 -0.000000224 0.000000265 0.000000211 31 6 -0.000000350 -0.000000322 -0.000000025 32 1 -0.000004092 0.000004213 0.000003344 33 1 -0.000003500 0.000001322 0.000001740 34 1 0.000000714 0.000000856 0.000000200 35 1 0.000000337 -0.000002507 -0.000001320 36 1 -0.000000264 -0.000004890 -0.000002313 37 1 -0.000000893 -0.000003452 -0.000001424 38 1 -0.000000588 -0.000002083 -0.000000845 39 1 0.000002346 0.000002150 0.000000325 40 1 0.000002056 0.000000761 -0.000000272 41 1 0.000001514 0.000003049 0.000001029 42 1 0.000000739 0.000002364 0.000000931 43 1 -0.000000732 -0.000000534 -0.000000040 44 1 -0.000002606 -0.000001277 0.000000173 45 1 -0.000002219 -0.000000864 0.000000270 46 1 0.000003452 -0.000000209 -0.000001170 47 1 0.000003525 -0.000002260 -0.000002213 48 1 0.000003130 -0.000000783 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004890 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000023 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 19 52 DE= -5.91D-12 DEPred=-1.93D-11 R= 3.06D-01 Trust test= 3.06D-01 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00248 0.00335 0.00365 0.00665 Eigenvalues --- 0.00838 0.00986 0.01184 0.01342 0.01618 Eigenvalues --- 0.01685 0.01801 0.01893 0.02084 0.02102 Eigenvalues --- 0.02150 0.02161 0.02187 0.02194 0.02199 Eigenvalues --- 0.02209 0.02217 0.02220 0.02234 0.02241 Eigenvalues --- 0.02253 0.02264 0.02268 0.02298 0.02397 Eigenvalues --- 0.02486 0.02589 0.03220 0.03682 0.04549 Eigenvalues --- 0.04863 0.05014 0.05419 0.05553 0.05611 Eigenvalues --- 0.05669 0.05893 0.06533 0.06870 0.07350 Eigenvalues --- 0.07806 0.08254 0.08534 0.09438 0.12711 Eigenvalues --- 0.14628 0.15413 0.15858 0.15936 0.15980 Eigenvalues --- 0.15998 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16022 0.16024 0.16121 0.16791 0.17305 Eigenvalues --- 0.18832 0.19746 0.21087 0.21926 0.22024 Eigenvalues --- 0.22799 0.22935 0.23222 0.23705 0.24128 Eigenvalues --- 0.24589 0.24700 0.24745 0.24952 0.24992 Eigenvalues --- 0.25091 0.25367 0.25944 0.26214 0.27919 Eigenvalues --- 0.28863 0.29112 0.29527 0.30644 0.32142 Eigenvalues --- 0.33229 0.33581 0.34248 0.34563 0.34617 Eigenvalues --- 0.34663 0.34730 0.35010 0.35392 0.35487 Eigenvalues --- 0.35512 0.35532 0.35543 0.35575 0.35663 Eigenvalues --- 0.35817 0.35893 0.36259 0.36313 0.37393 Eigenvalues --- 0.38748 0.39429 0.40227 0.42364 0.42531 Eigenvalues --- 0.43004 0.43552 0.45806 0.45955 0.46555 Eigenvalues --- 0.46895 0.47144 0.47241 0.47516 0.47744 Eigenvalues --- 0.48073 0.48853 0.50105 0.50393 0.52420 Eigenvalues --- 0.53156 0.53862 0.54163 0.56271 0.60049 Eigenvalues --- 0.64777 0.68431 1.29882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.19446279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77009 0.22991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 -0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 -0.00000 0.00000 0.00000 2.56010 R4 2.53491 0.00000 -0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 -0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 -0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 0.00000 2.94851 R22 2.88000 0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 -0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 -0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 -0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 -0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 -0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 -0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.655870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963352 7.933984 6.651634 2 9 0 -2.033482 10.791894 2.892940 3 9 0 2.330432 9.570815 -0.073274 4 8 0 1.107539 8.410833 4.416124 5 7 0 1.139989 11.152624 5.064390 6 7 0 2.168747 10.875914 5.890117 7 7 0 2.738533 12.508536 4.434595 8 7 0 -0.478882 7.355817 6.488332 9 7 0 3.707012 4.241689 12.056718 10 6 0 3.100287 11.713518 5.476461 11 6 0 1.500078 12.121395 4.200882 12 6 0 -0.086699 10.387081 5.130330 13 6 0 -0.047050 9.169788 4.171170 14 6 0 -1.327773 8.298337 4.357738 15 6 0 -1.293612 7.068919 3.440055 16 6 0 -1.457887 7.852545 5.790806 17 6 0 -2.195276 7.250123 8.027585 18 6 0 -0.874477 7.014116 7.766720 19 6 0 2.936082 4.714003 11.333922 20 6 0 0.108862 6.431825 8.698279 21 6 0 -0.140714 6.388285 10.075656 22 6 0 0.780880 5.823540 10.942997 23 6 0 1.975860 5.299560 10.436796 24 6 0 2.241287 5.346991 9.064425 25 6 0 1.310568 5.910797 8.204373 26 6 0 0.048635 9.668731 2.734309 27 6 0 1.163736 9.371493 1.952153 28 6 0 1.248236 9.869671 0.660842 29 6 0 0.260975 10.664945 0.101223 30 6 0 -0.856145 10.968319 0.872964 31 6 0 -0.940070 10.468426 2.161392 32 1 0 4.072586 11.757362 5.945553 33 1 0 0.833768 12.504637 3.439956 34 1 0 1.010897 8.011557 5.298142 35 1 0 -2.196968 8.913814 4.110619 36 1 0 -2.752099 7.042078 8.928917 37 1 0 -1.053390 6.815271 10.477741 38 1 0 0.587733 5.792803 12.009293 39 1 0 3.170515 4.941077 8.680815 40 1 0 1.505604 5.946011 7.138824 41 1 0 1.961099 8.762103 2.357481 42 1 0 0.371486 11.034070 -0.911212 43 1 0 -1.661408 11.585871 0.492832 44 1 0 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6.239784 9.565123 5.029760 5.927396 18 C 2.540270 6.274443 8.847240 4.135904 5.337406 19 C 8.191179 11.527684 12.412878 8.053946 9.164541 20 C 3.985440 7.569796 9.577515 4.821896 6.046016 21 C 4.698978 8.635147 10.919517 6.138334 7.032205 22 C 6.073635 9.869579 11.738885 7.028575 7.942676 23 C 6.757474 10.156295 11.350371 6.832459 7.988728 24 C 6.293041 9.274042 10.067084 5.681480 7.135720 25 C 4.977015 7.951044 9.107980 4.543372 6.112719 26 C 5.237065 2.371049 3.619214 2.352039 2.970231 27 C 6.417508 3.622820 2.345904 2.645218 3.585946 28 C 7.574559 4.074608 1.341414 4.031147 4.587910 29 C 7.795019 3.615845 2.347386 4.941261 5.063944 30 C 6.858611 2.344686 3.605920 4.790696 4.646135 31 C 5.538894 1.354749 4.061480 3.675623 3.636230 32 H 8.038731 6.894537 6.636443 4.725454 3.121263 33 H 6.754544 3.384351 4.815610 4.217473 2.135532 34 H 4.199121 4.773208 5.746701 0.972994 3.152396 35 H 2.829164 2.244250 6.199513 3.356499 4.130039 36 H 2.454820 7.142167 10.642654 6.093898 6.854159 37 H 4.420245 8.619938 11.417846 6.630131 7.275157 38 H 6.774907 10.722387 12.778842 8.048633 8.790013 39 H 7.120350 9.737205 9.938526 5.872195 7.468928 40 H 4.915379 7.350867 8.113810 3.694171 5.616562 41 H 6.586027 4.512588 2.588241 2.256095 3.703535 42 H 8.827702 4.507116 2.584710 5.983616 6.025984 43 H 7.277512 2.555261 4.507296 5.756749 5.379096 44 H 4.107133 2.295194 6.117088 3.357882 2.080395 45 H 3.526764 3.831800 6.739166 2.716425 2.043910 46 H 4.207712 4.675072 5.557528 2.569203 5.122013 47 H 3.480687 4.404617 6.602547 3.911531 5.938933 48 H 4.616643 3.535900 4.887649 3.292834 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445096 6.412495 0.000000 9 N 9.187283 11.286074 7.630625 0.000000 10 C 1.319266 1.359560 5.729214 9.974775 0.000000 11 C 2.202693 1.318435 5.644416 11.343478 2.086656 12 C 2.429664 3.600910 3.344628 10.006645 3.469312 13 C 3.282590 4.356156 2.974257 10.028011 4.252068 14 C 4.606272 5.853761 2.479595 10.053843 5.702870 15 C 5.699468 6.843736 3.168294 10.355981 6.710112 16 C 4.722615 6.413072 1.300666 8.886851 5.981880 17 C 6.062988 8.056237 2.307917 7.753812 7.380591 18 C 5.262730 7.371943 1.381134 6.861521 6.567223 19 C 8.257902 10.411266 6.490062 1.157518 9.128528 20 C 5.646134 7.875315 2.466388 5.387253 6.872047 21 C 6.556764 8.807332 3.730868 4.830888 7.746922 22 C 7.279028 9.533145 4.876363 3.507831 8.363882 23 C 7.197584 9.411557 5.083731 2.596176 8.185849 24 C 6.375773 8.542265 4.250995 3.510536 7.358263 25 C 5.544784 7.731782 2.869671 4.834194 6.657039 26 C 3.988896 4.265092 4.440781 11.390515 4.584008 27 C 4.333693 4.299249 5.228581 11.614017 4.653607 28 C 5.404182 4.840021 6.577388 12.945492 5.479055 29 C 6.098803 5.321206 7.231381 14.002402 6.168823 30 C 5.859210 5.289536 6.687665 13.825568 6.115624 31 C 4.871774 4.781382 5.350088 12.581141 5.372562 32 H 2.098721 2.151035 6.354846 9.693572 1.080432 33 H 3.230820 2.148826 6.125846 12.279269 3.148068 34 H 3.145725 4.894206 2.016430 8.195078 4.254628 35 H 5.106458 6.114421 3.321549 10.946516 6.145305 36 H 6.938827 8.957015 3.349986 7.703599 8.245741 37 H 6.922231 9.127516 4.066649 5.637191 8.139943 38 H 8.110606 10.349060 5.836239 3.483979 9.167644 39 H 6.634292 8.688120 4.894492 3.489082 7.492582 40 H 5.128642 7.204145 2.519698 5.651248 6.210524 41 H 4.121994 4.353684 4.999507 10.842396 4.442593 42 H 7.036565 6.029479 8.306980 15.014307 6.979281 43 H 6.656186 5.978987 7.432210 14.713274 6.893953 44 H 3.259953 3.978602 4.038748 10.910557 4.128325 45 H 2.506882 4.192597 2.724886 9.139356 3.744307 46 H 5.565104 6.844477 2.972861 9.620356 6.558381 47 H 6.612047 7.847643 3.467789 10.532207 7.686546 48 H 6.028859 6.828323 4.173131 11.315536 6.889994 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757847 2.549512 1.560284 0.000000 15 C 5.823321 3.914571 2.549920 1.534528 0.000000 16 C 5.431436 2.956393 2.519685 1.506435 2.483362 17 C 7.213084 4.762425 4.813723 3.913962 4.678810 18 C 6.666184 4.352935 4.273118 3.670949 4.347264 19 C 10.383247 8.933396 8.947519 8.927209 9.260079 20 C 7.384664 5.330343 5.292964 4.938430 5.479210 21 C 8.371004 6.359995 6.527518 6.144266 6.769316 22 C 9.253990 7.440813 7.598716 7.344159 7.883439 23 C 9.254751 7.635156 7.637336 7.540664 7.923033 24 C 8.372334 6.804346 6.617719 6.603146 6.862513 25 C 7.391575 5.607068 5.360119 5.240019 5.551731 26 C 3.205165 2.505047 1.524031 2.531403 3.009772 27 C 3.568174 3.563119 2.535887 3.625758 3.681611 28 C 4.203042 4.693195 3.806574 4.771996 4.693530 29 C 4.523696 5.048763 4.346820 5.122780 5.147421 30 C 4.237500 4.365209 3.842853 4.415302 4.688994 31 C 3.584152 3.090219 2.554047 3.111838 3.649194 32 H 3.129567 4.454426 5.178356 6.606806 7.553482 33 H 1.081597 2.861585 3.525866 4.817420 5.837188 34 H 4.281826 2.622211 1.931532 2.536924 3.106737 35 H 4.895392 2.768313 2.165949 1.093334 2.160867 36 H 8.138475 5.720373 5.872018 4.950008 5.679393 37 H 8.606632 6.502855 6.806564 6.303112 7.046351 38 H 10.092310 8.299541 8.558221 8.276059 8.865650 39 H 8.626536 7.271475 6.969334 7.084828 7.205672 40 H 6.838633 5.127629 4.648703 4.614748 4.772569 41 H 3.859470 3.810869 2.736482 3.877213 3.825177 42 H 5.346915 6.093338 5.429672 6.175237 6.117884 43 H 4.902185 5.042142 4.687620 5.084947 5.405947 44 H 2.748664 1.091605 2.187454 2.818663 4.240887 45 H 3.314489 1.091668 2.179275 2.761069 4.184079 46 H 5.981082 4.192753 2.765394 2.163005 1.091741 47 H 6.787350 4.713556 3.502545 2.171211 1.092239 48 H 5.787571 4.240501 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438658 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237273 5.764051 10.336345 6.786025 27 C 4.890334 7.259067 6.597025 10.623136 7.434019 28 C 6.140719 8.543343 7.946924 11.972651 8.815745 29 C 6.575366 8.973372 8.566076 12.990128 9.583936 30 C 5.852804 8.173547 7.947323 12.764368 9.096515 31 C 4.503734 6.807734 6.584548 11.501011 7.754051 32 H 6.771830 7.996009 7.091436 8.940641 7.186791 33 H 5.693868 7.604694 7.196166 11.288419 8.065637 34 H 2.522479 4.278924 3.262423 7.142187 3.856184 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817356 2.737931 2.724185 4.589582 2.159709 38 H 6.862702 5.071776 4.650708 2.671082 3.405947 39 H 6.184732 5.877935 4.636272 2.673106 3.405342 40 H 3.772837 4.023321 2.683260 4.600321 2.149140 41 H 4.929958 7.191079 6.352623 9.895160 7.004763 42 H 7.641058 10.040350 9.644634 14.016551 10.657953 43 H 6.484418 8.709549 8.627263 13.634101 9.850250 44 H 3.351611 5.078114 4.946093 9.820973 6.065574 45 H 2.564228 3.917472 3.498405 8.054285 4.423329 46 H 2.756048 4.794573 4.179193 8.561123 5.074722 47 H 2.696659 4.495610 4.398066 9.428306 5.583284 48 H 3.437404 5.712063 5.401929 10.235702 6.524958 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043169 9.094187 9.062680 7.972172 6.755453 27 C 8.751710 9.673150 9.446129 8.242703 7.147603 28 C 10.133506 11.059489 10.815943 9.594842 8.519473 29 C 10.860041 11.885014 11.770822 10.608547 9.453286 30 C 10.304276 11.426031 11.472662 10.406414 9.166392 31 C 8.939916 10.082322 10.183425 9.165260 7.896517 32 H 7.977258 8.427338 8.140684 7.360290 6.849331 33 H 9.076998 10.046665 10.108080 9.211279 8.148971 34 H 5.175506 6.058442 5.889979 4.774794 3.598496 35 H 6.796186 8.068380 8.396180 7.547220 6.170878 36 H 2.926053 4.245385 5.259626 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344031 9.150910 8.790037 7.531573 6.537528 42 H 11.939722 12.955289 12.815456 11.634104 10.498747 43 H 11.007177 12.180935 12.313807 11.297206 10.025317 44 H 7.008918 8.169832 8.492936 7.736976 6.502704 45 H 5.355592 6.449343 6.740514 6.029413 4.845719 46 H 6.432139 7.417511 7.287129 6.130118 4.898577 47 H 6.784374 7.936851 8.077431 7.109355 5.797413 48 H 7.829521 8.930544 8.921495 7.809977 6.527738 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555776 5.486440 6.282395 7.062432 7.116610 33 H 3.026009 3.484110 3.852051 3.854827 3.435916 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020296 4.968305 5.018287 4.062169 36 H 7.288113 8.332777 9.610360 10.006596 9.160153 37 H 8.325710 9.172545 10.535575 11.145388 10.466063 38 H 10.066716 10.690410 12.076607 12.870379 12.364812 39 H 8.213269 8.302448 9.607610 10.716226 10.653834 40 H 5.948206 6.225140 7.577968 8.564185 8.370331 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973917 4.898678 4.949038 4.018684 45 H 3.456499 4.470859 5.686999 6.109058 5.412054 46 H 3.350394 3.701918 4.812318 5.528506 5.299698 47 H 4.010668 4.736856 5.666151 6.000051 5.444445 48 H 2.669736 3.181401 3.947199 4.292491 3.923314 31 32 33 34 35 31 C 0.000000 32 H 6.411548 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.880997 4.865387 0.000000 35 H 2.792150 7.124609 4.746488 3.537609 0.000000 36 H 7.798891 8.815367 8.533855 5.318135 5.198804 37 H 9.084055 8.440416 9.244494 5.702686 6.800874 38 H 11.008033 9.191796 10.887735 7.081065 8.937802 39 H 9.484270 7.399807 9.493916 5.053145 8.091922 40 H 7.156004 6.464140 7.559667 2.810574 5.629113 41 H 3.371464 5.128763 4.055760 3.180203 4.515089 42 H 3.388367 7.825377 4.616160 6.935453 6.025881 43 H 2.133801 7.914560 3.969329 6.558044 4.529360 44 H 2.787699 5.163009 2.714197 3.617899 2.592946 45 H 4.094692 4.590169 3.807013 2.510077 3.091212 46 H 4.293677 7.291115 6.156098 2.657913 3.062330 47 H 4.447390 8.528196 6.766037 3.933996 2.517889 48 H 3.119813 7.773034 5.643907 3.751432 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309959 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877833 10.191189 7.486487 5.567683 42 H 11.068917 12.228524 13.944787 11.703253 9.590498 43 H 9.643816 11.082722 13.086143 11.599304 9.274007 44 H 5.966017 7.004349 8.971556 8.267225 6.075382 45 H 4.825001 5.459934 7.269930 6.604355 4.538179 46 H 5.807183 6.867850 8.445881 6.358151 4.011369 47 H 5.388577 6.974377 8.872162 7.525498 5.128727 48 H 6.710514 8.108406 9.923099 8.076580 5.683633 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945761 4.491571 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530794 6.493091 6.136207 4.755740 4.369449 47 H 4.902371 6.922400 6.029079 4.927152 4.844575 48 H 3.520052 5.196621 4.635342 4.446887 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217247306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000005 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2280 2083. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 3.42D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 2 cycles NFock= 2 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000091 -0.000004331 -0.000002147 2 9 -0.000001174 -0.000001839 -0.000000551 3 9 0.000001977 0.000004354 0.000001515 4 8 0.000000717 0.000001284 0.000000391 5 7 -0.000002916 0.000001092 0.000001352 6 7 -0.000002937 0.000001934 0.000001933 7 7 -0.000004152 0.000003159 0.000002857 8 7 0.000000794 -0.000001287 -0.000001003 9 7 0.000001226 0.000001579 0.000000409 10 6 -0.000003718 0.000003290 0.000002732 11 6 -0.000003448 0.000001926 0.000002006 12 6 -0.000002076 -0.000000412 0.000000441 13 6 -0.000000006 0.000000057 -0.000000013 14 6 0.000000889 -0.000001551 -0.000000981 15 6 0.000002881 -0.000001173 -0.000001473 16 6 0.000000510 -0.000002182 -0.000001330 17 6 -0.000000040 -0.000003908 -0.000001957 18 6 0.000000409 -0.000002292 -0.000001092 19 6 0.000001033 0.000000922 0.000000069 20 6 0.000000604 -0.000001449 -0.000000914 21 6 -0.000000170 -0.000002253 -0.000001016 22 6 0.000000030 -0.000001487 -0.000000733 23 6 0.000000930 0.000000109 -0.000000207 24 6 0.000001648 0.000000931 -0.000000014 25 6 0.000001503 0.000000139 -0.000000390 26 6 0.000000262 0.000000663 0.000000227 27 6 0.000000978 0.000002257 0.000000805 28 6 0.000001200 0.000002797 0.000001064 29 6 0.000000593 0.000001876 0.000000720 30 6 -0.000000234 0.000000290 0.000000210 31 6 -0.000000332 -0.000000342 0.000000019 32 1 -0.000004087 0.000004199 0.000003329 33 1 -0.000003499 0.000001301 0.000001772 34 1 0.000000702 0.000000856 0.000000202 35 1 0.000000344 -0.000002507 -0.000001317 36 1 -0.000000262 -0.000004899 -0.000002315 37 1 -0.000000906 -0.000003458 -0.000001428 38 1 -0.000000586 -0.000002085 -0.000000857 39 1 0.000002344 0.000002169 0.000000330 40 1 0.000002055 0.000000769 -0.000000278 41 1 0.000001505 0.000003038 0.000001015 42 1 0.000000738 0.000002370 0.000000927 43 1 -0.000000725 -0.000000521 -0.000000044 44 1 -0.000002595 -0.000001287 0.000000197 45 1 -0.000002180 -0.000000844 0.000000263 46 1 0.000003444 -0.000000205 -0.000001177 47 1 0.000003517 -0.000002271 -0.000002210 48 1 0.000003123 -0.000000776 -0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004899 RMS 0.000001852 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 0.000000032 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 19 53 DE= 5.00D-12 DEPred=-1.66D-12 R=-3.02D+00 Trust test=-3.02D+00 RLast= 1.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00273 0.00345 0.00365 0.00685 Eigenvalues --- 0.00864 0.00989 0.01208 0.01345 0.01618 Eigenvalues --- 0.01663 0.01796 0.01882 0.02079 0.02101 Eigenvalues --- 0.02150 0.02161 0.02185 0.02194 0.02197 Eigenvalues --- 0.02209 0.02218 0.02219 0.02234 0.02240 Eigenvalues --- 0.02258 0.02265 0.02269 0.02298 0.02387 Eigenvalues --- 0.02486 0.02567 0.03245 0.03718 0.04526 Eigenvalues --- 0.04877 0.04970 0.05423 0.05549 0.05617 Eigenvalues --- 0.05670 0.05911 0.06521 0.06786 0.07380 Eigenvalues --- 0.07780 0.08252 0.08526 0.09399 0.12716 Eigenvalues --- 0.14740 0.15275 0.15851 0.15938 0.15979 Eigenvalues --- 0.15998 0.15999 0.16001 0.16004 0.16008 Eigenvalues --- 0.16021 0.16022 0.16114 0.16758 0.17333 Eigenvalues --- 0.18818 0.19699 0.21063 0.21906 0.22017 Eigenvalues --- 0.22834 0.22915 0.23201 0.23705 0.24112 Eigenvalues --- 0.24573 0.24670 0.24717 0.24950 0.24991 Eigenvalues --- 0.25092 0.25380 0.25932 0.26110 0.27922 Eigenvalues --- 0.28795 0.29109 0.29532 0.30660 0.32063 Eigenvalues --- 0.33219 0.33578 0.34249 0.34560 0.34592 Eigenvalues --- 0.34657 0.34717 0.35007 0.35389 0.35484 Eigenvalues --- 0.35505 0.35527 0.35543 0.35574 0.35661 Eigenvalues --- 0.35822 0.35891 0.36239 0.36314 0.37287 Eigenvalues --- 0.38683 0.39251 0.40174 0.42332 0.42523 Eigenvalues --- 0.42942 0.43616 0.45805 0.46037 0.46556 Eigenvalues --- 0.46890 0.47068 0.47249 0.47517 0.47751 Eigenvalues --- 0.48073 0.48767 0.50076 0.50399 0.52496 Eigenvalues --- 0.53018 0.53818 0.54162 0.56280 0.60052 Eigenvalues --- 0.64785 0.68402 1.29846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.49953250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51795462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.075829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.933929 6.651613 2 9 0 -2.033472 10.791917 2.892961 3 9 0 2.330417 9.570814 -0.073283 4 8 0 1.107530 8.410808 4.416109 5 7 0 1.140010 11.152597 5.064392 6 7 0 2.168778 10.875870 5.890101 7 7 0 2.738552 12.508512 4.434596 8 7 0 -0.478887 7.355818 6.488330 9 7 0 3.707031 4.241770 12.056745 10 6 0 3.100317 11.713477 5.476444 11 6 0 1.500092 12.121380 4.200894 12 6 0 -0.086682 10.387062 5.130339 13 6 0 -0.047051 9.169777 4.171168 14 6 0 -1.327782 8.298337 4.357734 15 6 0 -1.293638 7.068928 3.440040 16 6 0 -1.457896 7.852532 5.790799 17 6 0 -2.195294 7.250071 8.027565 18 6 0 -0.874487 7.014097 7.766712 19 6 0 2.936095 4.714065 11.333941 20 6 0 0.108856 6.431824 8.698277 21 6 0 -0.140732 6.388272 10.075651 22 6 0 0.780868 5.823547 10.942999 23 6 0 1.975866 5.299599 10.436808 24 6 0 2.241306 5.347042 9.064439 25 6 0 1.310581 5.910828 8.204380 26 6 0 0.048632 9.668731 2.734311 27 6 0 1.163726 9.371487 1.952147 28 6 0 1.248227 9.869676 0.660842 29 6 0 0.260974 10.664967 0.101233 30 6 0 -0.856140 10.968347 0.872981 31 6 0 -0.940066 10.468443 2.161405 32 1 0 4.072622 11.757309 5.945523 33 1 0 0.833773 12.504636 3.439983 34 1 0 1.010893 8.011535 5.298129 35 1 0 -2.196972 8.913826 4.110626 36 1 0 -2.752121 7.042007 8.928890 37 1 0 -1.053422 6.815233 10.477729 38 1 0 0.587711 5.792800 12.009292 39 1 0 3.170547 4.941153 8.680837 40 1 0 1.505626 5.946051 7.138834 41 1 0 1.961084 8.762084 2.357467 42 1 0 0.371485 11.034101 -0.911199 43 1 0 -1.661397 11.585912 0.492859 44 1 0 -0.929896 11.037463 4.890398 45 1 0 -0.180529 10.044645 6.162657 46 1 0 -0.400393 6.477149 3.649346 47 1 0 -2.176707 6.447465 3.604237 48 1 0 -1.274024 7.375114 2.391681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812513 0.000000 3 F 8.713656 5.416014 0.000000 4 O 4.668740 4.225584 4.795384 0.000000 5 N 5.451315 3.862148 5.505889 2.817576 0.000000 6 N 5.964384 5.162247 6.106655 3.061933 1.347864 7 N 7.638972 5.300523 5.396073 4.410414 2.188717 8 N 2.556078 5.210584 7.473496 2.814928 4.366229 9 N 9.345681 12.642497 13.320335 9.083919 10.160813 10 C 7.241155 5.820605 5.998601 4.000392 2.080186 11 C 6.592668 3.995526 5.046129 3.737482 1.346784 12 C 4.075227 2.993285 5.795369 2.416992 1.447469 13 C 4.023040 2.865488 4.881449 1.403242 2.477608 14 C 2.840744 2.976827 5.885195 2.438607 3.838771 15 C 3.721617 3.835010 5.633529 2.918726 5.023696 16 C 1.736111 4.167582 7.189663 2.963588 4.262302 17 C 1.717803 6.239793 9.565126 5.029768 5.927424 18 C 2.540271 6.274442 8.847243 4.135907 5.337407 19 C 8.191180 11.527664 12.412881 8.053940 9.164490 20 C 3.985440 7.569787 9.577518 4.821897 6.045999 21 C 4.698977 8.635137 10.919524 6.138341 7.032199 22 C 6.073634 9.869566 11.738891 7.028578 7.942656 23 C 6.757474 10.156278 11.350374 6.832455 7.988685 24 C 6.293042 9.274025 10.067083 5.681468 7.135664 25 C 4.977016 7.951031 9.107978 4.543361 6.112673 26 C 5.237076 2.371049 3.619214 2.352038 2.970226 27 C 6.417514 3.622820 2.345904 2.645217 3.585942 28 C 7.574564 4.074608 1.341414 4.031145 4.587903 29 C 7.795027 3.615845 2.347386 4.941260 5.063935 30 C 6.858623 2.344686 3.605920 4.790696 4.646126 31 C 5.538907 1.354749 4.061481 3.675623 3.636223 32 H 8.038781 6.894527 6.636419 4.725457 3.121263 33 H 6.754572 3.384336 4.815630 4.217488 2.135532 34 H 4.199132 4.773208 5.746700 0.972994 3.152392 35 H 2.829166 2.244253 6.199514 3.356498 4.130038 36 H 2.454820 7.142179 10.642658 6.093908 6.854194 37 H 4.420243 8.619932 11.417856 6.630144 7.275169 38 H 6.774906 10.722372 12.778851 8.048640 8.790000 39 H 7.120352 9.737185 9.938521 5.872176 7.468855 40 H 4.915382 7.350855 8.113803 3.694148 5.616503 41 H 6.586030 4.512588 2.588241 2.256094 3.703534 42 H 8.827709 4.507116 2.584710 5.983615 6.025974 43 H 7.277525 2.555261 4.507296 5.756748 5.379086 44 H 4.107167 2.295196 6.117093 3.357882 2.080395 45 H 3.526813 3.831805 6.739162 2.716422 2.043910 46 H 4.207692 4.675071 5.557522 2.569201 5.122013 47 H 3.480649 4.404622 6.602546 3.911530 5.938934 48 H 4.616621 3.535899 4.887651 3.292836 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445084 6.412487 0.000000 9 N 9.187220 11.286014 7.630626 0.000000 10 C 1.319266 1.359560 5.729206 9.974711 0.000000 11 C 2.202693 1.318435 5.644404 11.343422 2.086656 12 C 2.429665 3.600910 3.344608 10.006597 3.469312 13 C 3.282588 4.356160 2.974250 10.027996 4.252068 14 C 4.606273 5.853763 2.479597 10.053847 5.702872 15 C 5.699468 6.843739 3.168311 10.356018 6.710113 16 C 4.722626 6.413081 1.300666 8.886852 5.981891 17 C 6.063027 8.056268 2.307917 7.753812 7.380630 18 C 5.262739 7.371949 1.381135 6.861522 6.567234 19 C 8.257846 10.411215 6.490063 1.157518 9.128473 20 C 5.646121 7.875304 2.466389 5.387254 6.872038 21 C 6.556768 8.807333 3.730867 4.830888 7.746929 22 C 7.279014 9.533131 4.876363 3.507831 8.363871 23 C 7.197538 9.411517 5.083732 2.596176 8.185806 24 C 6.375706 8.542210 4.250997 3.510536 7.358200 25 C 5.544731 7.731740 2.869673 4.834195 6.656991 26 C 3.988886 4.265089 4.440777 11.390503 4.584000 27 C 4.333679 4.299249 5.228580 11.614012 4.653597 28 C 5.404164 4.840014 6.577387 12.945488 5.479039 29 C 6.098786 5.321192 7.231380 14.002394 6.168803 30 C 5.859195 5.289519 6.687662 13.825553 6.115606 31 C 4.871763 4.781370 5.350083 12.581125 5.372549 32 H 2.098721 2.151035 6.354841 9.693504 1.080432 33 H 3.230820 2.148826 6.125833 12.279217 3.148068 34 H 3.145719 4.894210 2.016429 8.195070 4.254629 35 H 5.106459 6.114418 3.321547 10.946513 6.145305 36 H 6.938876 8.957055 3.349986 7.703600 8.245789 37 H 6.922260 9.127537 4.066648 5.637190 8.139975 38 H 8.110603 10.349054 5.836239 3.483978 9.167644 39 H 6.634201 8.688044 4.894494 3.489083 7.492492 40 H 5.128569 7.204089 2.519701 5.651248 6.210457 41 H 4.121982 4.353693 4.999507 10.842396 4.442588 42 H 7.036546 6.029462 8.306980 15.014299 6.979259 43 H 6.656172 5.978966 7.432207 14.713256 6.893934 44 H 3.259954 3.978599 4.038725 10.910502 4.128325 45 H 2.506884 4.192597 2.724861 9.139297 3.744308 46 H 5.565103 6.844481 2.972886 9.620405 6.558383 47 H 6.612048 7.847646 3.467807 10.532253 7.686548 48 H 6.028857 6.828325 4.173146 11.315574 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332641 1.550278 0.000000 14 C 4.757849 2.549513 1.560283 0.000000 15 C 5.823324 3.914571 2.549920 1.534528 0.000000 16 C 5.431441 2.956396 2.519687 1.506435 2.483361 17 C 7.213109 4.762444 4.813732 3.913962 4.678801 18 C 6.666185 4.352929 4.273118 3.670950 4.347273 19 C 10.383197 8.933351 8.947505 8.927212 9.260113 20 C 7.384649 5.330322 5.292958 4.938432 5.479228 21 C 8.370998 6.359981 6.527516 6.144266 6.769329 22 C 9.253970 7.440789 7.598710 7.344161 7.883460 23 C 9.254711 7.635116 7.637324 7.540667 7.923064 24 C 8.372283 6.804299 6.617702 6.603151 6.862549 25 C 7.391534 5.607027 5.360104 5.240023 5.551764 26 C 3.205166 2.505047 1.524031 2.531403 3.009771 27 C 3.568181 3.563118 2.535887 3.625757 3.681609 28 C 4.203044 4.693194 3.806573 4.771996 4.693529 29 C 4.523690 5.048762 4.346820 5.122781 5.147422 30 C 4.237489 4.365209 3.842853 4.415303 4.688995 31 C 3.584144 3.090219 2.554047 3.111839 3.649195 32 H 3.129567 4.454427 5.178356 6.606809 7.553483 33 H 1.081597 2.861584 3.525872 4.817420 5.837192 34 H 4.281830 2.622204 1.931531 2.536926 3.106745 35 H 4.895389 2.768314 2.165949 1.093334 2.160867 36 H 8.138506 5.720398 5.872029 4.950007 5.679381 37 H 8.606642 6.502856 6.806568 6.303111 7.046355 38 H 10.092296 8.299521 8.558217 8.276060 8.865667 39 H 8.626470 7.271417 6.969312 7.084834 7.205715 40 H 6.838583 5.127580 4.648683 4.614755 4.772610 41 H 3.859483 3.810869 2.736482 3.877212 3.825175 42 H 5.346908 6.093337 5.429671 6.175238 6.117885 43 H 4.902170 5.042142 4.687621 5.084950 5.405948 44 H 2.748660 1.091605 2.187455 2.818661 4.240886 45 H 3.314488 1.091668 2.179275 2.761073 4.184083 46 H 5.981086 4.192753 2.765392 2.163005 1.091741 47 H 6.787353 4.713556 3.502545 2.171212 1.092239 48 H 5.787574 4.240502 2.809421 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431016 0.000000 18 C 2.224314 1.366843 0.000000 19 C 7.738447 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403665 3.774441 2.455360 2.420822 23 C 6.316137 5.196862 4.265375 1.438659 2.791084 24 C 5.538799 4.937616 3.764483 2.456426 2.420365 25 C 4.154522 3.757126 2.486619 3.724069 1.399826 26 C 3.861389 6.237280 5.764052 10.336334 6.786022 27 C 4.890335 7.259072 6.597027 10.623132 7.434019 28 C 6.140719 8.543347 7.946926 11.972647 8.815745 29 C 6.575368 8.973377 8.566077 12.990121 9.583935 30 C 5.852807 8.173553 7.947323 12.764356 9.096511 31 C 4.503736 6.807741 6.584548 11.500996 7.754046 32 H 6.771843 7.996053 7.091451 8.940583 7.186786 33 H 5.693870 7.604710 7.196163 11.288372 8.065619 34 H 2.522483 4.278934 3.262428 7.142180 3.856185 35 H 2.120273 4.255642 4.327228 9.806256 5.702957 36 H 3.489926 1.079692 2.208382 6.599955 2.934399 37 H 4.817354 2.737930 2.724184 4.589581 2.159709 38 H 6.862701 5.071776 4.650707 2.671082 3.405947 39 H 6.184734 5.877935 4.636272 2.673106 3.405342 40 H 3.772841 4.023322 2.683261 4.600322 2.149140 41 H 4.929957 7.191083 6.352626 9.895160 7.004765 42 H 7.641059 10.040355 9.644636 14.016545 10.657953 43 H 6.484421 8.709556 8.627263 13.634086 9.850245 44 H 3.351610 5.078128 4.946082 9.820922 6.065547 45 H 2.564236 3.917499 3.498398 8.054229 4.423301 46 H 2.756050 4.794568 4.179208 8.561169 5.074750 47 H 2.696656 4.495592 4.398073 9.428348 5.583304 48 H 3.437403 5.712054 5.401937 10.235737 6.524976 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407411 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043168 9.094183 9.062671 7.972160 6.755443 27 C 8.751714 9.673152 9.446127 8.242696 7.147597 28 C 10.133510 11.059491 10.815941 9.594836 8.519469 29 C 10.860042 11.885012 11.770817 10.608539 9.453280 30 C 10.304272 11.426024 11.472652 10.406403 9.166384 31 C 8.939912 10.082314 10.183413 9.165247 7.896506 32 H 7.977272 8.427333 8.140641 7.360223 6.849281 33 H 9.076986 10.046642 10.108041 9.211233 8.148935 34 H 5.175513 6.058445 5.889973 4.774781 3.598483 35 H 6.796180 8.068375 8.396177 7.547219 6.170879 36 H 2.926053 4.245385 5.259626 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084083 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083824 41 H 8.344039 9.150916 8.790038 7.531568 6.537524 42 H 11.939722 12.955287 12.815452 11.634098 10.498743 43 H 11.007171 12.180926 12.313795 11.297194 10.025308 44 H 7.008895 8.169799 8.492891 7.736926 6.502661 45 H 5.355574 6.449312 6.740465 6.029353 4.845667 46 H 6.432163 7.417543 7.287172 6.130167 4.898621 47 H 6.784387 7.936873 8.077468 7.109401 5.797454 48 H 7.829534 8.930564 8.921526 7.810014 6.527771 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555766 5.486426 6.282374 7.062408 7.116589 33 H 3.026017 3.484128 3.852066 3.854832 3.435911 34 H 3.200845 3.615027 5.001345 5.883095 5.640078 35 H 2.739866 4.020295 4.968305 5.018289 4.062171 36 H 7.288121 8.332783 9.610365 10.006603 9.160161 37 H 8.325713 9.172553 10.535582 11.145391 10.466062 38 H 10.066714 10.690414 12.076611 12.870378 12.364805 39 H 8.213253 8.302437 9.607601 10.716215 10.653821 40 H 5.948193 6.225128 7.577960 8.564178 8.370323 41 H 2.149766 1.082329 2.147897 3.406160 3.874022 42 H 3.906176 3.404509 2.143799 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734896 3.973921 4.898683 4.949043 4.018688 45 H 3.456499 4.470856 5.686997 6.109058 5.412056 46 H 3.350390 3.701911 4.812312 5.528502 5.299695 47 H 4.010668 4.736855 5.666152 6.000053 5.444449 48 H 2.669736 3.181402 3.947201 4.292493 3.923315 31 32 33 34 35 31 C 0.000000 32 H 6.411534 0.000000 33 H 2.987867 4.162497 0.000000 34 H 4.436403 4.880997 4.865392 0.000000 35 H 2.792151 7.124609 4.746483 3.537610 0.000000 36 H 7.798901 8.815422 8.533877 5.318146 5.198804 37 H 9.084053 8.440458 9.244495 5.702700 6.800867 38 H 11.008025 9.191804 10.887716 7.081072 8.937795 39 H 9.484254 7.399707 9.493859 5.053124 8.091923 40 H 7.155993 6.464068 7.559625 2.810548 5.629117 41 H 3.371464 5.128754 4.055782 3.180202 4.515088 42 H 3.388367 7.825349 4.616164 6.935453 6.025882 43 H 2.133801 7.914538 3.969316 6.558043 4.529363 44 H 2.787703 5.163009 2.714191 3.617892 2.592944 45 H 4.094694 4.590170 3.807010 2.510066 3.091217 46 H 4.293675 7.291117 6.156103 2.657923 3.062330 47 H 4.447393 8.528199 6.766039 3.934003 2.517891 48 H 3.119813 7.773033 5.643912 3.751442 2.484801 36 37 38 39 40 36 H 0.000000 37 H 2.309958 0.000000 38 H 4.712099 2.466653 0.000000 39 H 6.289127 4.958116 4.298250 0.000000 40 H 4.746982 4.295629 4.958571 2.481846 0.000000 41 H 8.267803 8.877845 10.191199 7.486477 5.567670 42 H 11.068924 12.228527 13.944787 11.703244 9.590493 43 H 9.643826 11.082718 13.086133 11.599289 9.273999 44 H 5.966036 7.004338 8.971526 8.267167 6.075336 45 H 4.825035 5.459935 7.269905 6.604284 4.538118 46 H 5.807175 6.867864 8.445909 6.358207 4.011421 47 H 5.388554 6.974375 8.872179 7.525555 5.128778 48 H 6.710502 8.108409 9.923116 8.076625 5.683673 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957130 2.531498 0.000000 44 H 4.466638 5.945766 4.491575 0.000000 45 H 4.550928 7.164020 6.059298 1.779293 0.000000 46 H 3.530787 6.493087 6.136205 4.755738 4.369451 47 H 4.902368 6.922403 6.029084 4.927152 4.844579 48 H 3.520054 5.196623 4.635343 4.446887 4.747882 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367494 0.0722981 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1220455357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000039 -0.000016 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2399 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2832 2382. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000085 -0.000004259 -0.000002028 2 9 -0.000001194 -0.000001874 -0.000000448 3 9 0.000001873 0.000004370 0.000001625 4 8 0.000000796 0.000001188 0.000000585 5 7 -0.000002894 0.000001032 0.000001577 6 7 -0.000003082 0.000002041 0.000001990 7 7 -0.000004098 0.000003332 0.000002852 8 7 0.000000998 -0.000001469 -0.000000840 9 7 0.000001244 0.000001471 0.000000410 10 6 -0.000003814 0.000003134 0.000002651 11 6 -0.000003412 0.000001736 0.000001830 12 6 -0.000001750 -0.000000210 0.000000426 13 6 0.000000037 -0.000000136 0.000000211 14 6 0.000000874 -0.000001555 -0.000001138 15 6 0.000002816 -0.000001222 -0.000001547 16 6 0.000000548 -0.000002171 -0.000001106 17 6 0.000000024 -0.000003815 -0.000001850 18 6 0.000000414 -0.000002181 -0.000001545 19 6 0.000000978 0.000001048 0.000000023 20 6 0.000000476 -0.000001393 -0.000000917 21 6 -0.000000172 -0.000002205 -0.000000888 22 6 -0.000000156 -0.000001394 -0.000000699 23 6 0.000001031 0.000000018 -0.000000153 24 6 0.000001609 0.000000962 -0.000000211 25 6 0.000001699 0.000000050 -0.000000442 26 6 0.000000178 0.000000738 0.000000230 27 6 0.000001083 0.000002252 0.000000804 28 6 0.000001354 0.000002846 0.000000757 29 6 0.000000458 0.000001866 0.000000843 30 6 -0.000000192 0.000000251 0.000000162 31 6 -0.000000393 -0.000000271 -0.000000193 32 1 -0.000004083 0.000004205 0.000003379 33 1 -0.000003513 0.000001380 0.000001709 34 1 0.000000722 0.000000911 0.000000156 35 1 0.000000279 -0.000002497 -0.000001332 36 1 -0.000000293 -0.000004907 -0.000002330 37 1 -0.000000873 -0.000003475 -0.000001416 38 1 -0.000000608 -0.000002083 -0.000000835 39 1 0.000002360 0.000002128 0.000000306 40 1 0.000002054 0.000000743 -0.000000236 41 1 0.000001518 0.000003042 0.000001056 42 1 0.000000756 0.000002353 0.000000934 43 1 -0.000000730 -0.000000555 -0.000000013 44 1 -0.000002661 -0.000001305 0.000000157 45 1 -0.000002327 -0.000000920 0.000000222 46 1 0.000003470 -0.000000207 -0.000001135 47 1 0.000003542 -0.000002225 -0.000002212 48 1 0.000003139 -0.000000769 -0.000001382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004907 RMS 0.000001852 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 0.000000074 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 19 54 DE= 4.50D-11 DEPred=-1.08D-11 R=-4.18D+00 Trust test=-4.18D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00259 0.00341 0.00387 0.00680 Eigenvalues --- 0.00869 0.00991 0.01201 0.01347 0.01617 Eigenvalues --- 0.01694 0.01806 0.01895 0.02086 0.02102 Eigenvalues --- 0.02150 0.02161 0.02188 0.02195 0.02199 Eigenvalues --- 0.02210 0.02218 0.02222 0.02234 0.02241 Eigenvalues --- 0.02256 0.02264 0.02269 0.02299 0.02406 Eigenvalues --- 0.02486 0.02610 0.03233 0.03702 0.04552 Eigenvalues --- 0.04865 0.05047 0.05414 0.05555 0.05625 Eigenvalues --- 0.05669 0.05903 0.06537 0.06898 0.07329 Eigenvalues --- 0.07812 0.08254 0.08531 0.09448 0.12695 Eigenvalues --- 0.14719 0.15377 0.15851 0.15938 0.15980 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16021 0.16025 0.16121 0.16793 0.17266 Eigenvalues --- 0.18842 0.19742 0.21109 0.21914 0.22021 Eigenvalues --- 0.22826 0.22940 0.23222 0.23723 0.24105 Eigenvalues --- 0.24596 0.24693 0.24764 0.24943 0.24993 Eigenvalues --- 0.25099 0.25388 0.25945 0.26199 0.27878 Eigenvalues --- 0.28836 0.29106 0.29525 0.30682 0.32063 Eigenvalues --- 0.33220 0.33627 0.34206 0.34562 0.34604 Eigenvalues --- 0.34660 0.34724 0.35007 0.35394 0.35488 Eigenvalues --- 0.35506 0.35534 0.35543 0.35574 0.35666 Eigenvalues --- 0.35808 0.35885 0.36238 0.36289 0.37489 Eigenvalues --- 0.38820 0.39321 0.40143 0.42282 0.42526 Eigenvalues --- 0.42972 0.43573 0.45806 0.46026 0.46549 Eigenvalues --- 0.46893 0.47113 0.47252 0.47500 0.47723 Eigenvalues --- 0.48077 0.48889 0.50084 0.50477 0.52528 Eigenvalues --- 0.53094 0.53805 0.54158 0.56275 0.60044 Eigenvalues --- 0.64784 0.68277 1.29850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-9.59024677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64764494D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 -0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16298 -0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 -0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 -0.00000 0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 0.00000 0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 -0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A78 2.07846 -0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 0.00000 0.00000 0.00000 0.00000 2.12511 A80 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A83 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14029 A85 3.14339 0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D2 3.12150 -0.00000 0.00000 0.00001 0.00001 3.12151 D3 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11003 0.00000 0.00000 0.00000 0.00000 -3.11002 D5 1.18026 -0.00000 0.00000 0.00002 0.00002 1.18028 D6 -0.94346 -0.00000 0.00000 0.00002 0.00002 -0.94344 D7 -3.03980 -0.00000 0.00000 0.00002 0.00002 -3.03978 D8 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D9 3.08010 -0.00000 0.00000 -0.00000 -0.00000 3.08010 D10 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D11 3.13774 0.00000 0.00000 0.00000 0.00000 3.13775 D12 -3.07408 -0.00000 0.00000 0.00000 0.00000 -3.07408 D13 0.07335 0.00000 0.00000 0.00000 0.00000 0.07335 D14 -1.58555 -0.00000 0.00000 -0.00000 -0.00000 -1.58555 D15 2.55989 -0.00000 0.00000 -0.00001 -0.00001 2.55988 D16 0.50550 -0.00000 0.00000 -0.00000 -0.00000 0.50550 D17 1.47149 -0.00000 0.00000 -0.00001 -0.00001 1.47148 D18 -0.66625 -0.00000 0.00000 -0.00001 -0.00001 -0.66626 D19 -2.72064 -0.00000 0.00000 -0.00001 -0.00001 -2.72065 D20 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D21 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D22 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D23 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D24 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D25 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D26 -0.00592 0.00000 0.00000 0.00000 0.00000 -0.00592 D27 -3.12792 0.00000 0.00000 -0.00001 -0.00001 -3.12793 D28 0.01200 -0.00000 0.00000 -0.00000 -0.00000 0.01199 D29 3.13940 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-0.00000 0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.527971D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963336 7.934028 6.651649 2 9 0 -2.033488 10.791879 2.892930 3 9 0 2.330444 9.570822 -0.073269 4 8 0 1.107546 8.410845 4.416131 5 7 0 1.139974 11.152639 5.064387 6 7 0 2.168733 10.875940 5.890116 7 7 0 2.738507 12.508564 4.434593 8 7 0 -0.478879 7.355809 6.488331 9 7 0 3.706996 4.241635 12.056706 10 6 0 3.100267 11.713552 5.476460 11 6 0 1.500056 12.121412 4.200878 12 6 0 -0.086708 10.387087 5.130326 13 6 0 -0.047047 9.169791 4.171171 14 6 0 -1.327765 8.298332 4.357737 15 6 0 -1.293590 7.068908 3.440064 16 6 0 -1.457880 7.852550 5.790809 17 6 0 -2.195263 7.250165 8.027600 18 6 0 -0.874470 7.014128 7.766726 19 6 0 2.936070 4.713961 11.333912 20 6 0 0.108864 6.431824 8.698281 21 6 0 -0.140700 6.388302 10.075661 22 6 0 0.780890 5.823544 10.942998 23 6 0 1.975853 5.299533 10.436791 24 6 0 2.241269 5.346945 9.064416 25 6 0 1.310554 5.910765 8.204368 26 6 0 0.048639 9.668730 2.734308 27 6 0 1.163744 9.371499 1.952156 28 6 0 1.248244 9.869673 0.660844 29 6 0 0.260978 10.664936 0.101219 30 6 0 -0.856146 10.968305 0.872956 31 6 0 -0.940071 10.468416 2.161385 32 1 0 4.072564 11.757405 5.945554 33 1 0 0.833744 12.504647 3.439950 34 1 0 1.010902 8.011565 5.298147 35 1 0 -2.196963 8.913800 4.110611 36 1 0 -2.752083 7.042139 8.928938 37 1 0 -1.053363 6.815311 10.477750 38 1 0 0.587751 5.792820 12.009296 39 1 0 3.170483 4.941006 8.680802 40 1 0 1.505580 5.945964 7.138817 41 1 0 1.961111 8.762116 2.357489 42 1 0 0.371489 11.034059 -0.911217 43 1 0 -1.661414 11.585849 0.492820 44 1 0 -0.929929 11.037471 4.890368 45 1 0 -0.180563 10.044680 6.162648 46 1 0 -0.400340 6.477144 3.649394 47 1 0 -2.176653 6.447436 3.604257 48 1 0 -1.273963 7.375078 2.391700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812473 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668723 4.225583 4.795386 0.000000 5 N 5.451239 3.862154 5.505894 2.817574 0.000000 6 N 5.964303 5.162252 6.106672 3.061934 1.347864 7 N 7.638896 5.300535 5.396078 4.410406 2.188717 8 N 2.556078 5.210594 7.473497 2.814935 4.366259 9 N 9.345680 12.642533 13.320338 9.083933 10.160910 10 C 7.241074 5.820614 5.998617 4.000388 2.080186 11 C 6.592597 3.995537 5.046126 3.737473 1.346784 12 C 4.075158 2.993285 5.795370 2.416991 1.447469 13 C 4.023012 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976824 5.885196 2.438608 3.838770 15 C 3.721661 3.835012 5.633534 2.918725 5.023696 16 C 1.736111 4.167575 7.189664 2.963587 4.262291 17 C 1.717803 6.239771 9.565121 5.029755 5.927372 18 C 2.540270 6.274441 8.847241 4.135903 5.337405 19 C 8.191179 11.527696 12.412882 8.053953 9.164578 20 C 3.985440 7.569799 9.577516 4.821899 6.046030 21 C 4.698979 8.635147 10.919513 6.138329 7.032205 22 C 6.073635 9.869583 11.738882 7.028572 7.942686 23 C 6.757474 10.156304 11.350374 6.832465 7.988759 24 C 6.293040 9.274055 10.067094 5.681494 7.135767 25 C 4.977014 7.951055 9.107989 4.543386 6.112759 26 C 5.237055 2.371049 3.619214 2.352039 2.970230 27 C 6.417503 3.622820 2.345904 2.645219 3.585946 28 C 7.574554 4.074608 1.341414 4.031147 4.587910 29 C 7.795011 3.615845 2.347386 4.941262 5.063944 30 C 6.858599 2.344686 3.605920 4.790697 4.646135 31 C 5.538880 1.354749 4.061480 3.675623 3.636230 32 H 8.038698 6.894536 6.636441 4.725456 3.121263 33 H 6.754509 3.384350 4.815615 4.217477 2.135532 34 H 4.199113 4.773209 5.746701 0.972994 3.152403 35 H 2.829161 2.244248 6.199511 3.356499 4.130041 36 H 2.454820 7.142151 10.642652 6.093892 6.854128 37 H 4.420247 8.619933 11.417837 6.630120 7.275139 38 H 6.774908 10.722388 12.778835 8.048627 8.790015 39 H 7.120349 9.737221 9.938541 5.872215 7.468990 40 H 4.915378 7.350880 8.113826 3.694197 5.616617 41 H 6.586024 4.512588 2.588242 2.256096 3.703534 42 H 8.827695 4.507116 2.584710 5.983616 6.025983 43 H 7.277498 2.555261 4.507296 5.756749 5.379096 44 H 4.107094 2.295194 6.117089 3.357882 2.080395 45 H 3.526726 3.831800 6.739166 2.716425 2.043910 46 H 4.207730 4.675077 5.557539 2.569203 5.122014 47 H 3.480721 4.404618 6.602549 3.911531 5.938933 48 H 4.616662 3.535907 4.887649 3.292828 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445113 6.412511 0.000000 9 N 9.187332 11.286128 7.630624 0.000000 10 C 1.319266 1.359560 5.729231 9.974833 0.000000 11 C 2.202693 1.318435 5.644431 11.343522 2.086656 12 C 2.429664 3.600910 3.344640 10.006672 3.469312 13 C 3.282590 4.356158 2.974263 10.028022 4.252068 14 C 4.606272 5.853762 2.479594 10.053841 5.702870 15 C 5.699467 6.843738 3.168280 10.355957 6.710112 16 C 4.722613 6.413069 1.300666 8.886851 5.981877 17 C 6.062964 8.056212 2.307917 7.753812 7.380567 18 C 5.262731 7.371943 1.381134 6.861521 6.567225 19 C 8.257948 10.411315 6.490061 1.157518 9.128580 20 C 5.646151 7.875331 2.466388 5.387253 6.872065 21 C 6.556764 8.807332 3.730868 4.830888 7.746922 22 C 7.279040 9.533158 4.876363 3.507831 8.363895 23 C 7.197622 9.411597 5.083731 2.596176 8.185892 24 C 6.375831 8.542324 4.250994 3.510536 7.358328 25 C 5.544835 7.731831 2.869670 4.834194 6.657094 26 C 3.988894 4.265093 4.440785 11.390524 4.584008 27 C 4.333691 4.299250 5.228584 11.614024 4.653606 28 C 5.404180 4.840022 6.577390 12.945498 5.479054 29 C 6.098802 5.321207 7.231384 14.002410 6.168822 30 C 5.859208 5.289536 6.687667 13.825578 6.115623 31 C 4.871773 4.781382 5.350091 12.581152 5.372561 32 H 2.098721 2.151035 6.354863 9.693638 1.080432 33 H 3.230820 2.148826 6.125858 12.279309 3.148068 34 H 3.145733 4.894215 2.016433 8.195085 4.254638 35 H 5.106459 6.114422 3.321551 10.946519 6.145307 36 H 6.938796 8.956982 3.349986 7.703600 8.245708 37 H 6.922210 9.127495 4.066650 5.637191 8.139921 38 H 8.110608 10.349063 5.836239 3.483979 9.167647 39 H 6.634370 8.688201 4.894491 3.489082 7.492670 40 H 5.128711 7.204211 2.519697 5.651248 6.210598 41 H 4.121991 4.353686 4.999510 10.842401 4.442593 42 H 7.036563 6.029480 8.306982 15.014315 6.979281 43 H 6.656185 5.978986 7.432213 14.713285 6.893952 44 H 3.259953 3.978601 4.038758 10.910585 4.128325 45 H 2.506882 4.192597 2.724901 9.139385 3.744307 46 H 5.565103 6.844481 2.972841 9.620323 6.558383 47 H 6.612047 7.847644 3.467774 10.532177 7.686546 48 H 6.028856 6.828324 4.173118 11.315509 6.889992 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757848 2.549512 1.560284 0.000000 15 C 5.823323 3.914570 2.549921 1.534528 0.000000 16 C 5.431432 2.956388 2.519683 1.506435 2.483362 17 C 7.213060 4.762403 4.813714 3.913962 4.678819 18 C 6.666183 4.352933 4.273117 3.670948 4.347259 19 C 10.383287 8.933421 8.947529 8.927206 9.260056 20 C 7.384678 5.330352 5.292967 4.938428 5.479197 21 C 8.371004 6.359994 6.527516 6.144264 6.769307 22 C 9.254001 7.440820 7.598717 7.344158 7.883426 23 C 9.254784 7.635177 7.637344 7.540661 7.923013 24 C 8.372384 6.804378 6.617733 6.603144 6.862486 25 C 7.391616 5.607097 5.360132 5.240016 5.551707 26 C 3.205166 2.505047 1.524031 2.531403 3.009775 27 C 3.568176 3.563119 2.535888 3.625758 3.681614 28 C 4.203044 4.693195 3.806574 4.771997 4.693534 29 C 4.523698 5.048763 4.346820 5.122780 5.147425 30 C 4.237501 4.365210 3.842853 4.415301 4.688998 31 C 3.584152 3.090219 2.554047 3.111838 3.649198 32 H 3.129567 4.454426 5.178357 6.606807 7.553482 33 H 1.081597 2.861585 3.525868 4.817421 5.837192 34 H 4.281835 2.622215 1.931532 2.536921 3.106728 35 H 4.895393 2.768315 2.165950 1.093334 2.160867 36 H 8.138443 5.720345 5.872008 4.950008 5.679406 37 H 8.606613 6.502842 6.806555 6.303111 7.046350 38 H 10.092312 8.299542 8.558219 8.276058 8.865640 39 H 8.626603 7.271517 6.969354 7.084825 7.205640 40 H 6.838689 5.127668 4.648724 4.614746 4.772539 41 H 3.859472 3.810868 2.736483 3.877215 3.825180 42 H 5.346917 6.093338 5.429672 6.175237 6.117888 43 H 4.902185 5.042142 4.687620 5.084947 5.405951 44 H 2.748663 1.091606 2.187454 2.818662 4.240887 45 H 3.314489 1.091668 2.179275 2.761069 4.184078 46 H 5.981087 4.192753 2.765396 2.163005 1.091741 47 H 6.787352 4.713555 3.502546 2.171211 1.092239 48 H 5.787573 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610190 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502251 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538796 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757125 2.486619 3.724069 1.399826 26 C 3.861387 6.237266 5.764050 10.336353 6.786027 27 C 4.890335 7.259063 6.597025 10.623142 7.434021 28 C 6.140719 8.543339 7.946924 11.972656 8.815746 29 C 6.575365 8.973366 8.566075 12.990135 9.583938 30 C 5.852802 8.173539 7.947322 12.764377 9.096517 31 C 4.503731 6.807725 6.584546 11.501020 7.754054 32 H 6.771828 7.995985 7.091438 8.940700 7.186811 33 H 5.693864 7.604670 7.196165 11.288455 8.065649 34 H 2.522477 4.278918 3.262422 7.142194 3.856186 35 H 2.120273 4.255642 4.327230 9.806261 5.702961 36 H 3.489925 1.079692 2.208382 6.599954 2.934400 37 H 4.817356 2.737932 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877934 4.636272 2.673106 3.405342 40 H 3.772836 4.023321 2.683259 4.600322 2.149140 41 H 4.929959 7.191077 6.352623 9.895164 7.004765 42 H 7.641057 10.040344 9.644633 14.016558 10.657955 43 H 6.484415 8.709539 8.627261 13.634111 9.850252 44 H 3.351604 5.078089 4.946090 9.820998 6.065582 45 H 2.564222 3.917445 3.498402 8.054312 4.423340 46 H 2.756047 4.794580 4.179184 8.561091 5.074703 47 H 2.696662 4.495629 4.398063 9.428279 5.583270 48 H 3.437404 5.712072 5.401924 10.235677 6.524945 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043166 9.094187 9.062686 7.972185 6.755464 27 C 8.751707 9.673148 9.446134 8.242714 7.147614 28 C 10.133503 11.059488 10.815948 9.594852 8.519483 29 C 10.860039 11.885014 11.770828 10.608557 9.453295 30 C 10.304275 11.426032 11.472669 10.406426 9.166401 31 C 8.939915 10.082324 10.183433 9.165273 7.896527 32 H 7.977258 8.427353 8.140732 7.360363 6.849390 33 H 9.076998 10.046674 10.108109 9.211322 8.149007 34 H 5.175502 6.058440 5.889984 4.774808 3.598511 35 H 6.796188 8.068383 8.396182 7.547221 6.170879 36 H 2.926054 4.245386 5.259626 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344027 9.150907 8.790041 7.531584 6.537540 42 H 11.939719 12.955288 12.815462 11.634114 10.498756 43 H 11.007176 12.180937 12.313815 11.297218 10.025326 44 H 7.008918 8.169839 8.492957 7.737006 6.502729 45 H 5.355592 6.449351 6.740538 6.029448 4.845752 46 H 6.432124 7.417490 7.287100 6.130083 4.898545 47 H 6.784369 7.936839 8.077407 7.109321 5.797383 48 H 7.829513 8.930530 8.921473 7.809950 6.527714 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555775 5.486439 6.282394 7.062431 7.116608 33 H 3.026012 3.484114 3.852055 3.854831 3.435918 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739864 4.020294 4.968303 5.018284 4.062166 36 H 7.288104 8.332773 9.610356 10.006589 9.160142 37 H 8.325702 9.172536 10.535567 11.145381 10.466056 38 H 10.066714 10.690405 12.076603 12.870376 12.364811 39 H 8.213286 8.302466 9.607626 10.716242 10.653851 40 H 5.948224 6.225158 7.577984 8.564200 8.370345 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973917 4.898679 4.949039 4.018685 45 H 3.456499 4.470858 5.686999 6.109059 5.412055 46 H 3.350401 3.701927 4.812328 5.528516 5.299707 47 H 4.010669 4.736858 5.666153 6.000052 5.444447 48 H 2.669737 3.181401 3.947200 4.292495 3.923320 31 32 33 34 35 31 C 0.000000 32 H 6.411547 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.881006 4.865395 0.000000 35 H 2.792147 7.124610 4.746488 3.537608 0.000000 36 H 7.798880 8.815334 8.533823 5.318128 5.198803 37 H 9.084048 8.440393 9.244477 5.702676 6.800878 38 H 11.008032 9.191798 10.887737 7.081060 8.937806 39 H 9.484287 7.399907 9.493974 5.053165 8.091923 40 H 7.156018 6.464219 7.559716 2.810602 5.629112 41 H 3.371464 5.128762 4.055764 3.180203 4.515088 42 H 3.388367 7.825375 4.616164 6.935453 6.025878 43 H 2.133800 7.914559 3.969330 6.558044 4.529357 44 H 2.787700 5.163008 2.714195 3.617902 2.592947 45 H 4.094692 4.590169 3.807012 2.510081 3.091215 46 H 4.293684 7.291116 6.156104 2.657901 3.062331 47 H 4.447391 8.528197 6.766039 3.933989 2.517888 48 H 3.119819 7.773032 5.643912 3.751421 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712101 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267796 8.877823 10.191183 7.486504 5.567703 42 H 11.068911 12.228517 13.944784 11.703268 9.590512 43 H 9.643804 11.082717 13.086144 11.599320 9.274019 44 H 5.965985 7.004336 8.971558 8.267264 6.075415 45 H 4.824969 5.459919 7.269932 6.604400 4.538221 46 H 5.807194 6.867842 8.445862 6.358110 4.011329 47 H 5.388601 6.974383 8.872154 7.525456 5.128686 48 H 6.710527 8.108404 9.923088 8.076547 5.683603 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945762 4.491572 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530802 6.493101 6.136215 4.755740 4.369446 47 H 4.902373 6.922401 6.029080 4.927151 4.844574 48 H 3.520049 5.196625 4.635349 4.446890 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367501 0.0722976 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215289556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000063 0.000028 -0.000026 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3445. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1282 695. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3445. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1611 1394. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000023 -0.000004327 -0.000002125 2 9 -0.000001168 -0.000001831 -0.000000573 3 9 0.000001985 0.000004357 0.000001525 4 8 0.000000714 0.000001376 0.000000348 5 7 -0.000002807 0.000001092 0.000001452 6 7 -0.000003049 0.000002012 0.000001887 7 7 -0.000004088 0.000003167 0.000002889 8 7 0.000000736 -0.000001222 -0.000000954 9 7 0.000001216 0.000001603 0.000000400 10 6 -0.000003710 0.000003266 0.000002736 11 6 -0.000003523 0.000001811 0.000001996 12 6 -0.000001967 -0.000000331 0.000000421 13 6 -0.000000077 -0.000000064 -0.000000101 14 6 0.000000905 -0.000001490 -0.000001021 15 6 0.000002840 -0.000001143 -0.000001443 16 6 0.000000669 -0.000002310 -0.000001335 17 6 -0.000000029 -0.000004012 -0.000001965 18 6 0.000000442 -0.000002227 -0.000001138 19 6 0.000001035 0.000000902 0.000000067 20 6 0.000000597 -0.000001460 -0.000000874 21 6 -0.000000141 -0.000002242 -0.000001062 22 6 0.000000053 -0.000001521 -0.000000762 23 6 0.000000923 0.000000115 -0.000000233 24 6 0.000001667 0.000000920 0.000000060 25 6 0.000001417 0.000000152 -0.000000384 26 6 0.000000254 0.000000642 0.000000261 27 6 0.000001003 0.000002239 0.000000799 28 6 0.000001169 0.000002812 0.000001056 29 6 0.000000638 0.000001870 0.000000724 30 6 -0.000000241 0.000000275 0.000000237 31 6 -0.000000393 -0.000000307 -0.000000026 32 1 -0.000004076 0.000004204 0.000003323 33 1 -0.000003508 0.000001311 0.000001744 34 1 0.000000705 0.000000791 0.000000257 35 1 0.000000344 -0.000002486 -0.000001313 36 1 -0.000000267 -0.000004885 -0.000002314 37 1 -0.000000919 -0.000003456 -0.000001428 38 1 -0.000000587 -0.000002090 -0.000000853 39 1 0.000002336 0.000002192 0.000000334 40 1 0.000002069 0.000000793 -0.000000288 41 1 0.000001507 0.000003028 0.000001014 42 1 0.000000731 0.000002366 0.000000928 43 1 -0.000000715 -0.000000526 -0.000000044 44 1 -0.000002674 -0.000001265 0.000000190 45 1 -0.000002156 -0.000000853 0.000000295 46 1 0.000003467 -0.000000207 -0.000001159 47 1 0.000003530 -0.000002274 -0.000002212 48 1 0.000003120 -0.000000764 -0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004885 RMS 0.000001852 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 0.000000045 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 19 55 DE= 6.37D-12 DEPred=-3.53D-11 R=-1.80D-01 Trust test=-1.80D-01 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00188 0.00277 0.00353 0.00382 0.00687 Eigenvalues --- 0.00891 0.00992 0.01227 0.01370 0.01617 Eigenvalues --- 0.01672 0.01802 0.01887 0.02081 0.02102 Eigenvalues --- 0.02150 0.02161 0.02187 0.02195 0.02198 Eigenvalues --- 0.02210 0.02218 0.02221 0.02234 0.02241 Eigenvalues --- 0.02256 0.02264 0.02269 0.02299 0.02400 Eigenvalues --- 0.02486 0.02584 0.03255 0.03727 0.04530 Eigenvalues --- 0.04902 0.04999 0.05407 0.05558 0.05632 Eigenvalues --- 0.05670 0.05920 0.06524 0.06798 0.07422 Eigenvalues --- 0.07807 0.08253 0.08532 0.09403 0.12691 Eigenvalues --- 0.14973 0.15322 0.15849 0.15940 0.15980 Eigenvalues --- 0.15998 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16019 0.16025 0.16112 0.16770 0.17331 Eigenvalues --- 0.18849 0.19746 0.21193 0.21913 0.22022 Eigenvalues --- 0.22853 0.22948 0.23204 0.23730 0.24093 Eigenvalues --- 0.24587 0.24680 0.24699 0.24949 0.24990 Eigenvalues --- 0.25099 0.25403 0.25934 0.26166 0.27926 Eigenvalues --- 0.28844 0.29115 0.29533 0.30693 0.32123 Eigenvalues --- 0.33215 0.33498 0.34222 0.34555 0.34600 Eigenvalues --- 0.34656 0.34726 0.35008 0.35392 0.35483 Eigenvalues --- 0.35498 0.35528 0.35543 0.35573 0.35664 Eigenvalues --- 0.35820 0.35886 0.36266 0.36299 0.37325 Eigenvalues --- 0.38635 0.39203 0.40160 0.42248 0.42526 Eigenvalues --- 0.42954 0.43658 0.45807 0.46049 0.46552 Eigenvalues --- 0.46875 0.47041 0.47228 0.47410 0.47748 Eigenvalues --- 0.48081 0.48595 0.50111 0.50387 0.52656 Eigenvalues --- 0.53042 0.53810 0.54125 0.56317 0.60068 Eigenvalues --- 0.64781 0.68482 1.29821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.54633413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87914426D-03 Quartic linear search produced a step of -0.60198. Iteration 1 RMS(Cart)= 0.00003506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 -0.00000 0.00000 -0.00000 2.06284 R20 2.06295 0.00000 -0.00000 0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 -0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 -0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 0.00000 2.62908 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 -0.00000 0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 0.00000 -0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 -0.00000 0.00000 1.95550 A9 2.00828 -0.00000 -0.00000 0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 -0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 -0.00000 0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 0.00000 -0.00000 1.94489 A16 1.90657 0.00000 -0.00000 0.00000 -0.00000 1.90657 A17 1.85650 0.00000 -0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -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 0.000178 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.825250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963359 7.933964 6.651628 2 9 0 -2.033480 10.791899 2.892943 3 9 0 2.330430 9.570812 -0.073275 4 8 0 1.107535 8.410827 4.416122 5 7 0 1.139995 11.152617 5.064391 6 7 0 2.168754 10.875902 5.890115 7 7 0 2.738540 12.508528 4.434597 8 7 0 -0.478883 7.355821 6.488333 9 7 0 3.707019 4.241709 12.056723 10 6 0 3.100295 11.713506 5.476459 11 6 0 1.500084 12.121391 4.200886 12 6 0 -0.086695 10.387078 5.130331 13 6 0 -0.047051 9.169786 4.171170 14 6 0 -1.327777 8.298339 4.357738 15 6 0 -1.293623 7.068924 3.440052 16 6 0 -1.457890 7.852543 5.790805 17 6 0 -2.195282 7.250105 8.027579 18 6 0 -0.874479 7.014111 7.766718 19 6 0 2.936087 4.714019 11.333925 20 6 0 0.108861 6.431826 8.698279 21 6 0 -0.140718 6.388281 10.075655 22 6 0 0.780878 5.823541 10.942997 23 6 0 1.975863 5.299571 10.436798 24 6 0 2.241294 5.347007 9.064428 25 6 0 1.310573 5.910808 8.204375 26 6 0 0.048635 9.668731 2.734309 27 6 0 1.163735 9.371491 1.952153 28 6 0 1.248235 9.869671 0.660843 29 6 0 0.260976 10.664947 0.101225 30 6 0 -0.856143 10.968324 0.872966 31 6 0 -0.940069 10.468429 2.161394 32 1 0 4.072595 11.757346 5.945549 33 1 0 0.833772 12.504638 3.439963 34 1 0 1.010896 8.011555 5.298142 35 1 0 -2.196969 8.913821 4.110624 36 1 0 -2.752106 7.042052 8.928908 37 1 0 -1.053398 6.815259 10.477738 38 1 0 0.587728 5.792800 12.009292 39 1 0 3.170525 4.941100 8.680820 40 1 0 1.505611 5.946025 7.138826 41 1 0 1.961097 8.762099 2.357480 42 1 0 0.371487 11.034074 -0.911210 43 1 0 -1.661405 11.585878 0.492836 44 1 0 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6.239790 9.565124 5.029762 5.927407 18 C 2.540270 6.274444 8.847240 4.135903 5.337407 19 C 8.191179 11.527680 12.412875 8.053943 9.164527 20 C 3.985440 7.569794 9.577513 4.821894 6.046011 21 C 4.698978 8.635146 10.919517 6.138334 7.032204 22 C 6.073635 9.869577 11.738884 7.028574 7.942671 23 C 6.757474 10.156291 11.350368 6.832456 7.988716 24 C 6.293041 9.274037 10.067079 5.681474 7.135703 25 C 4.977015 7.951040 9.107976 4.543366 6.112704 26 C 5.237071 2.371049 3.619214 2.352039 2.970230 27 C 6.417512 3.622820 2.345904 2.645218 3.585945 28 C 7.574562 4.074608 1.341414 4.031147 4.587909 29 C 7.795024 3.615845 2.347386 4.941261 5.063943 30 C 6.858617 2.344686 3.605920 4.790696 4.646135 31 C 5.538901 1.354749 4.061480 3.675623 3.636230 32 H 8.038746 6.894537 6.636437 4.725454 3.121263 33 H 6.754558 3.384352 4.815616 4.217478 2.135532 34 H 4.199125 4.773208 5.746701 0.972994 3.152392 35 H 2.829165 2.244249 6.199516 3.356499 4.130037 36 H 2.454820 7.142175 10.642655 6.093901 6.854173 37 H 4.420245 8.619939 11.417848 6.630133 7.275162 38 H 6.774907 10.722385 12.778842 8.048633 8.790011 39 H 7.120350 9.737198 9.938519 5.872187 7.468906 40 H 4.915379 7.350863 8.113804 3.694162 5.616543 41 H 6.586029 4.512588 2.588242 2.256095 3.703533 42 H 8.827707 4.507116 2.584710 5.983616 6.025983 43 H 7.277519 2.555261 4.507296 5.756748 5.379096 44 H 4.107151 2.295194 6.117087 3.357882 2.080395 45 H 3.526781 3.831800 6.739165 2.716426 2.043910 46 H 4.207705 4.675066 5.557524 2.569204 5.122013 47 H 3.480671 4.404615 6.602548 3.911532 5.938933 48 H 4.616634 3.535893 4.887653 3.292839 5.219228 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445089 6.412490 0.000000 9 N 9.187265 11.286055 7.630625 0.000000 10 C 1.319266 1.359560 5.729208 9.974755 0.000000 11 C 2.202693 1.318435 5.644411 11.343462 2.086656 12 C 2.429664 3.600909 3.344622 10.006634 3.469312 13 C 3.282589 4.356158 2.974254 10.028007 4.252067 14 C 4.606271 5.853762 2.479596 10.053844 5.702869 15 C 5.699468 6.843738 3.168301 10.355993 6.710113 16 C 4.722617 6.413074 1.300666 8.886851 5.981881 17 C 6.063000 8.056248 2.307917 7.753812 7.380603 18 C 5.262731 7.371944 1.381134 6.861521 6.567224 19 C 8.257885 10.411249 6.490062 1.157518 9.128510 20 C 5.646128 7.875310 2.466388 5.387253 6.872041 21 C 6.556764 8.807331 3.730867 4.830888 7.746922 22 C 7.279023 9.533140 4.876363 3.507831 8.363876 23 C 7.197569 9.411544 5.083731 2.596176 8.185834 24 C 6.375751 8.542246 4.250995 3.510536 7.358241 25 C 5.544766 7.731767 2.869671 4.834194 6.657021 26 C 3.988894 4.265093 4.440779 11.390511 4.584007 27 C 4.333689 4.299249 5.228580 11.614013 4.653604 28 C 5.404178 4.840021 6.577387 12.945488 5.479052 29 C 6.098800 5.321206 7.231380 14.002398 6.168821 30 C 5.859208 5.289536 6.687663 13.825563 6.115623 31 C 4.871773 4.781383 5.350086 12.581137 5.372561 32 H 2.098721 2.151035 6.354839 9.693549 1.080432 33 H 3.230820 2.148826 6.125841 12.279254 3.148068 34 H 3.145719 4.894203 2.016428 8.195074 4.254624 35 H 5.106455 6.114420 3.321548 10.946515 6.145303 36 H 6.938843 8.957030 3.349986 7.703599 8.245757 37 H 6.922238 9.127522 4.066649 5.637191 8.139950 38 H 8.110604 10.349058 5.836239 3.483979 9.167643 39 H 6.634263 8.688094 4.894492 3.489082 7.492552 40 H 5.128618 7.204124 2.519699 5.651247 6.210501 41 H 4.121989 4.353684 4.999506 10.842393 4.442590 42 H 7.036562 6.029479 8.306979 15.014302 6.979279 43 H 6.656185 5.978987 7.432208 14.713269 6.893952 44 H 3.259953 3.978601 4.038743 10.910546 4.128325 45 H 2.506883 4.192597 2.724879 9.139344 3.744308 46 H 5.565104 6.844478 2.972871 9.620373 6.558382 47 H 6.612047 7.847644 3.467795 10.532220 7.686546 48 H 6.028860 6.828326 4.173137 11.315549 6.889996 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332639 1.550278 0.000000 14 C 4.757848 2.549512 1.560284 0.000000 15 C 5.823322 3.914571 2.549921 1.534528 0.000000 16 C 5.431438 2.956395 2.519685 1.506435 2.483362 17 C 7.213095 4.762435 4.813726 3.913962 4.678806 18 C 6.666184 4.352935 4.273118 3.670949 4.347267 19 C 10.383232 8.933386 8.947515 8.927210 9.260090 20 C 7.384659 5.330339 5.292962 4.938430 5.479216 21 C 8.371003 6.359994 6.527517 6.144266 6.769320 22 C 9.253985 7.440809 7.598714 7.344160 7.883446 23 C 9.254739 7.635147 7.637332 7.540665 7.923043 24 C 8.372318 6.804334 6.617713 6.603148 6.862525 25 C 7.391561 5.607057 5.360113 5.240020 5.551742 26 C 3.205167 2.505047 1.524031 2.531403 3.009771 27 C 3.568176 3.563118 2.535887 3.625758 3.681612 28 C 4.203044 4.693195 3.806574 4.771997 4.693530 29 C 4.523697 5.048762 4.346820 5.122780 5.147419 30 C 4.237501 4.365209 3.842853 4.415301 4.688990 31 C 3.584153 3.090219 2.554047 3.111837 3.649191 32 H 3.129567 4.454426 5.178356 6.606806 7.553483 33 H 1.081597 2.861584 3.525869 4.817421 5.837190 34 H 4.281825 2.622208 1.931531 2.536926 3.106744 35 H 4.895391 2.768311 2.165949 1.093334 2.160867 36 H 8.138489 5.720385 5.872023 4.950008 5.679388 37 H 8.606636 6.502858 6.806565 6.303112 7.046353 38 H 10.092307 8.299538 8.558220 8.276060 8.865656 39 H 8.626515 7.271460 6.969326 7.084830 7.205686 40 H 6.838616 5.127615 4.648696 4.614750 4.772583 41 H 3.859472 3.810868 2.736482 3.877214 3.825180 42 H 5.346916 6.093337 5.429672 6.175237 6.117882 43 H 4.902185 5.042142 4.687621 5.084947 5.405942 44 H 2.748663 1.091605 2.187454 2.818662 4.240885 45 H 3.314489 1.091668 2.179275 2.761069 4.184080 46 H 5.981083 4.192753 2.765392 2.163005 1.091741 47 H 6.787352 4.713555 3.502546 2.171211 1.092239 48 H 5.787573 4.240501 2.809422 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438658 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861389 6.237277 5.764051 10.336341 6.786023 27 C 4.890335 7.259069 6.597024 10.623132 7.434017 28 C 6.140719 8.543345 7.946924 11.972647 8.815743 29 C 6.575367 8.973374 8.566076 12.990124 9.583934 30 C 5.852805 8.173551 7.947323 12.764364 9.096514 31 C 4.503735 6.807738 6.584548 11.501006 7.754049 32 H 6.771831 7.996021 7.091437 8.940621 7.186785 33 H 5.693871 7.604703 7.196167 11.288406 8.065632 34 H 2.522480 4.278926 3.262423 7.142183 3.856182 35 H 2.120273 4.255642 4.327228 9.806257 5.702958 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737931 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772838 4.023321 2.683260 4.600321 2.149140 41 H 4.929958 7.191080 6.352622 9.895156 7.004761 42 H 7.641058 10.040353 9.644634 14.016547 10.657952 43 H 6.484419 8.709553 8.627263 13.634097 9.850248 44 H 3.351614 5.078125 4.946094 9.820963 6.065570 45 H 2.564230 3.917483 3.498405 8.054274 4.423324 46 H 2.756049 4.794571 4.179199 8.561139 5.074733 47 H 2.696657 4.495602 4.398067 9.428318 5.583289 48 H 3.437404 5.712059 5.401932 10.235714 6.524964 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043169 9.094186 9.062676 7.972167 6.755448 27 C 8.751710 9.673149 9.446126 8.242698 7.147599 28 C 10.133507 11.059488 10.815940 9.594837 8.519469 29 C 10.860041 11.885013 11.770819 10.608542 9.453282 30 C 10.304276 11.426029 11.472659 10.406409 9.166388 31 C 8.939916 10.082321 10.183421 9.165255 7.896513 32 H 7.977258 8.427332 8.140667 7.360266 6.849311 33 H 9.076996 10.046660 10.108069 9.211265 8.148960 34 H 5.175506 6.058441 5.889975 4.774789 3.598490 35 H 6.796184 8.068378 8.396179 7.547219 6.170878 36 H 2.926054 4.245385 5.259626 5.274997 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344032 9.150909 8.790034 7.531568 6.537524 42 H 11.939722 12.955288 12.815453 11.634099 10.498744 43 H 11.007176 12.180933 12.313804 11.297201 10.025313 44 H 7.008917 8.169828 8.492928 7.736965 6.502694 45 H 5.355590 6.449338 6.740504 6.029400 4.845708 46 H 6.432149 7.417523 7.287144 6.130135 4.898592 47 H 6.784377 7.936856 8.077441 7.109368 5.797425 48 H 7.829526 8.930551 8.921505 7.809990 6.527750 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555774 5.486436 6.282391 7.062429 7.116608 33 H 3.026013 3.484115 3.852056 3.854832 3.435920 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739867 4.020297 4.968307 5.018289 4.062170 36 H 7.288117 8.332780 9.610363 10.006600 9.160158 37 H 8.325711 9.172547 10.535577 11.145390 10.466064 38 H 10.066716 10.690410 12.076607 12.870379 12.364811 39 H 8.213262 8.302442 9.607603 10.716219 10.653828 40 H 5.948200 6.225133 7.577962 8.564180 8.370326 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734892 3.973916 4.898677 4.949037 4.018683 45 H 3.456499 4.470858 5.686999 6.109058 5.412054 46 H 3.350389 3.701914 4.812313 5.528500 5.299692 47 H 4.010668 4.736858 5.666153 6.000051 5.444444 48 H 2.669736 3.181405 3.947201 4.292490 3.923309 31 32 33 34 35 31 C 0.000000 32 H 6.411547 0.000000 33 H 2.987875 4.162497 0.000000 34 H 4.436404 4.880992 4.865387 0.000000 35 H 2.792150 7.124607 4.746488 3.537610 0.000000 36 H 7.798897 8.815383 8.533867 5.318138 5.198804 37 H 9.084056 8.440425 9.244497 5.702688 6.800872 38 H 11.008032 9.191795 10.887732 7.081065 8.937800 39 H 9.484264 7.399773 9.493898 5.053138 8.091922 40 H 7.155999 6.464113 7.559653 2.810565 5.629114 41 H 3.371464 5.128759 4.055765 3.180203 4.515091 42 H 3.388367 7.825373 4.616164 6.935453 6.025882 43 H 2.133800 7.914558 3.969331 6.558044 4.529361 44 H 2.787699 5.163009 2.714194 3.617897 2.592943 45 H 4.094692 4.590170 3.807012 2.510074 3.091209 46 H 4.293672 7.291116 6.156099 2.657922 3.062330 47 H 4.447389 8.528197 6.766039 3.934002 2.517891 48 H 3.119809 7.773037 5.643910 3.751441 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267800 8.877835 10.191190 7.486479 5.567675 42 H 11.068921 12.228526 13.944787 11.703246 9.590493 43 H 9.643822 11.082723 13.086142 11.599297 9.274002 44 H 5.966031 7.004352 8.971553 8.267211 6.075370 45 H 4.825016 5.459938 7.269927 6.604339 4.538164 46 H 5.807180 6.867856 8.445891 6.358170 4.011387 47 H 5.388566 6.974375 8.872165 7.525515 5.128742 48 H 6.710509 8.108407 9.923105 8.076595 5.683647 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945760 4.491570 0.000000 45 H 4.550931 7.164020 6.059296 1.779292 0.000000 46 H 3.530792 6.493084 6.136200 4.755738 4.369451 47 H 4.902373 6.922400 6.029077 4.927151 4.844575 48 H 3.520059 5.196620 4.635336 4.446885 4.747880 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367494 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217364478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= 0.000022 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000038 -0.000017 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1107 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2035 997. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000168 -0.000004196 -0.000002139 2 9 -0.000001168 -0.000001856 -0.000000579 3 9 0.000002014 0.000004367 0.000001509 4 8 0.000000723 0.000001347 0.000000397 5 7 -0.000002930 0.000001213 0.000001216 6 7 -0.000002896 0.000001933 0.000002088 7 7 -0.000004262 0.000003136 0.000002796 8 7 0.000000694 -0.000001478 -0.000001030 9 7 0.000001221 0.000001514 0.000000401 10 6 -0.000003693 0.000003309 0.000002788 11 6 -0.000003391 0.000001902 0.000001937 12 6 -0.000002159 -0.000000519 0.000000432 13 6 0.000000005 0.000000098 -0.000000032 14 6 0.000000871 -0.000001588 -0.000000959 15 6 0.000002938 -0.000001160 -0.000001473 16 6 0.000000479 -0.000002143 -0.000001397 17 6 0.000000028 -0.000003868 -0.000001933 18 6 0.000000436 -0.000002301 -0.000001025 19 6 0.000001108 0.000000923 0.000000146 20 6 0.000000631 -0.000001449 -0.000000919 21 6 -0.000000150 -0.000002196 -0.000001105 22 6 -0.000000000 -0.000001455 -0.000000695 23 6 0.000000869 0.000000126 -0.000000239 24 6 0.000001633 0.000000892 -0.000000108 25 6 0.000001423 0.000000138 -0.000000357 26 6 0.000000257 0.000000652 0.000000239 27 6 0.000000997 0.000002286 0.000000805 28 6 0.000001158 0.000002799 0.000001113 29 6 0.000000610 0.000001870 0.000000699 30 6 -0.000000249 0.000000270 0.000000196 31 6 -0.000000341 -0.000000345 0.000000057 32 1 -0.000004085 0.000004218 0.000003349 33 1 -0.000003450 0.000001248 0.000001811 34 1 0.000000696 0.000000820 0.000000190 35 1 0.000000320 -0.000002546 -0.000001321 36 1 -0.000000257 -0.000004865 -0.000002296 37 1 -0.000000889 -0.000003416 -0.000001413 38 1 -0.000000566 -0.000002063 -0.000000838 39 1 0.000002336 0.000002121 0.000000334 40 1 0.000002052 0.000000747 -0.000000269 41 1 0.000001506 0.000003061 0.000001014 42 1 0.000000727 0.000002362 0.000000924 43 1 -0.000000738 -0.000000541 -0.000000057 44 1 -0.000002582 -0.000001283 0.000000202 45 1 -0.000002162 -0.000000823 0.000000260 46 1 0.000003432 -0.000000205 -0.000001171 47 1 0.000003509 -0.000002275 -0.000002219 48 1 0.000003128 -0.000000781 -0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004865 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000080 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 19 56 DE= -5.50D-11 DEPred=-1.83D-11 R= 3.01D+00 Trust test= 3.01D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00186 0.00248 0.00324 0.00394 0.00683 Eigenvalues --- 0.00846 0.00982 0.01204 0.01349 0.01615 Eigenvalues --- 0.01697 0.01809 0.01911 0.02088 0.02102 Eigenvalues --- 0.02151 0.02161 0.02188 0.02194 0.02201 Eigenvalues --- 0.02209 0.02216 0.02223 0.02234 0.02242 Eigenvalues --- 0.02251 0.02264 0.02268 0.02298 0.02416 Eigenvalues --- 0.02487 0.02624 0.03228 0.03672 0.04552 Eigenvalues --- 0.04866 0.05057 0.05414 0.05552 0.05623 Eigenvalues --- 0.05668 0.05888 0.06539 0.06995 0.07240 Eigenvalues --- 0.07923 0.08259 0.08591 0.09471 0.12689 Eigenvalues --- 0.14702 0.15396 0.15854 0.15932 0.15979 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16022 0.16025 0.16137 0.16796 0.17268 Eigenvalues --- 0.18856 0.19839 0.21167 0.21947 0.22021 Eigenvalues --- 0.22807 0.22940 0.23251 0.23705 0.24167 Eigenvalues --- 0.24592 0.24672 0.24796 0.24948 0.24995 Eigenvalues --- 0.25094 0.25455 0.25948 0.26341 0.27879 Eigenvalues --- 0.28851 0.29121 0.29528 0.30679 0.31991 Eigenvalues --- 0.33225 0.33702 0.34237 0.34573 0.34612 Eigenvalues --- 0.34660 0.34743 0.35008 0.35393 0.35488 Eigenvalues --- 0.35502 0.35535 0.35543 0.35578 0.35666 Eigenvalues --- 0.35802 0.35909 0.36228 0.36310 0.37470 Eigenvalues --- 0.39042 0.39293 0.40299 0.42268 0.42541 Eigenvalues --- 0.43001 0.43605 0.45807 0.46009 0.46547 Eigenvalues --- 0.46884 0.47120 0.47229 0.47657 0.47752 Eigenvalues --- 0.48071 0.49278 0.50044 0.50463 0.52413 Eigenvalues --- 0.53156 0.53810 0.54287 0.56304 0.60071 Eigenvalues --- 0.64768 0.68394 1.29935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.80861715D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29355 0.70645 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 -0.00000 0.00000 -0.00000 2.65174 R6 1.83869 0.00000 -0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 -0.00000 0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 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-0.00031 D98 -3.13493 0.00000 0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 -0.00000 -0.00000 0.00000 0.00000 3.13849 D100 0.00387 0.00000 -0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 -0.00000 0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 -0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 -0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 0.00000 0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 -0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 -0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 0.00000 -0.00000 0.00000 -0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.514937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963343 7.934008 6.651643 2 9 0 -2.033485 10.791886 2.892935 3 9 0 2.330441 9.570820 -0.073269 4 8 0 1.107542 8.410838 4.416128 5 7 0 1.139981 11.152632 5.064387 6 7 0 2.168741 10.875929 5.890114 7 7 0 2.738516 12.508554 4.434590 8 7 0 -0.478881 7.355812 6.488331 9 7 0 3.707004 4.241661 12.056712 10 6 0 3.100276 11.713539 5.476456 11 6 0 1.500064 12.121405 4.200878 12 6 0 -0.086703 10.387083 5.130329 13 6 0 -0.047048 9.169788 4.171171 14 6 0 -1.327769 8.298334 4.357738 15 6 0 -1.293601 7.068913 3.440060 16 6 0 -1.457884 7.852547 5.790808 17 6 0 -2.195269 7.250145 8.027593 18 6 0 -0.874474 7.014122 7.766724 19 6 0 2.936076 4.713981 11.333917 20 6 0 0.108862 6.431823 8.698281 21 6 0 -0.140707 6.388294 10.075659 22 6 0 0.780885 5.823542 10.942998 23 6 0 1.975856 5.299545 10.436793 24 6 0 2.241277 5.346965 9.064420 25 6 0 1.310560 5.910778 8.204370 26 6 0 0.048638 9.668730 2.734309 27 6 0 1.163741 9.371496 1.952156 28 6 0 1.248242 9.869673 0.660845 29 6 0 0.260979 10.664941 0.101222 30 6 0 -0.856144 10.968312 0.872960 31 6 0 -0.940070 10.468420 2.161389 32 1 0 4.072575 11.757390 5.945547 33 1 0 0.833750 12.504642 3.439952 34 1 0 1.010900 8.011559 5.298144 35 1 0 -2.196965 8.913807 4.110616 36 1 0 -2.752091 7.042111 8.928929 37 1 0 -1.053375 6.815292 10.477747 38 1 0 0.587743 5.792812 12.009295 39 1 0 3.170497 4.941038 8.680808 40 1 0 1.505590 5.945984 7.138820 41 1 0 1.961106 8.762109 2.357486 42 1 0 0.371490 11.034066 -0.911213 43 1 0 -1.661409 11.585861 0.492826 44 1 0 -0.929923 11.037470 4.890374 45 1 0 -0.180556 10.044675 6.162650 46 1 0 -0.400352 6.477146 3.649384 47 1 0 -2.176665 6.447443 3.604254 48 1 0 -1.273977 7.375087 2.391697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812483 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668726 4.225583 4.795385 0.000000 5 N 5.451256 3.862153 5.505891 2.817574 0.000000 6 N 5.964320 5.162252 6.106668 3.061936 1.347864 7 N 7.638913 5.300532 5.396073 4.410407 2.188717 8 N 2.556078 5.210593 7.473497 2.814933 4.366254 9 N 9.345680 12.642526 13.320334 9.083929 10.160892 10 C 7.241092 5.820612 5.998612 4.000390 2.080186 11 C 6.592613 3.995535 5.046122 3.737474 1.346784 12 C 4.075173 2.993285 5.795369 2.416991 1.447469 13 C 4.023018 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885197 2.438608 3.838771 15 C 3.721652 3.835010 5.633533 2.918726 5.023696 16 C 1.736111 4.167577 7.189664 2.963587 4.262294 17 C 1.717803 6.239777 9.565122 5.029757 5.927385 18 C 2.540270 6.274442 8.847241 4.135904 5.337408 19 C 8.191179 11.527690 12.412879 8.053949 9.164562 20 C 3.985440 7.569798 9.577515 4.821898 6.046025 21 C 4.698979 8.635147 10.919514 6.138331 7.032207 22 C 6.073635 9.869581 11.738882 7.028573 7.942683 23 C 6.757474 10.156300 11.350372 6.832462 7.988746 24 C 6.293040 9.274049 10.067088 5.681487 7.135747 25 C 4.977014 7.951050 9.107984 4.543380 6.112743 26 C 5.237060 2.371049 3.619214 2.352039 2.970229 27 C 6.417505 3.622820 2.345904 2.645218 3.585944 28 C 7.574556 4.074608 1.341414 4.031147 4.587907 29 C 7.795015 3.615845 2.347386 4.941261 5.063940 30 C 6.858605 2.344686 3.605920 4.790696 4.646132 31 C 5.538886 1.354749 4.061480 3.675623 3.636228 32 H 8.038717 6.894534 6.636435 4.725457 3.121263 33 H 6.754523 3.384346 4.815612 4.217477 2.135532 34 H 4.199117 4.773209 5.746700 0.972994 3.152402 35 H 2.829162 2.244249 6.199513 3.356499 4.130040 36 H 2.454820 7.142159 10.642653 6.093895 6.854144 37 H 4.420246 8.619935 11.417840 6.630125 7.275149 38 H 6.774907 10.722387 12.778837 8.048629 8.790016 39 H 7.120350 9.737213 9.938533 5.872205 7.468962 40 H 4.915378 7.350874 8.113818 3.694185 5.616593 41 H 6.586025 4.512588 2.588241 2.256095 3.703533 42 H 8.827699 4.507116 2.584710 5.983616 6.025980 43 H 7.277505 2.555261 4.507296 5.756748 5.379093 44 H 4.107109 2.295196 6.117090 3.357882 2.080395 45 H 3.526746 3.831802 6.739164 2.716424 2.043910 46 H 4.207722 4.675074 5.557534 2.569203 5.122013 47 H 3.480706 4.404618 6.602549 3.911531 5.938933 48 H 4.616653 3.535903 4.887651 3.292831 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445109 6.412507 0.000000 9 N 9.187312 11.286107 7.630624 0.000000 10 C 1.319266 1.359560 5.729228 9.974811 0.000000 11 C 2.202693 1.318435 5.644426 11.343504 2.086656 12 C 2.429665 3.600910 3.344634 10.006658 3.469312 13 C 3.282591 4.356158 2.974260 10.028016 4.252069 14 C 4.606273 5.853762 2.479594 10.053842 5.702871 15 C 5.699469 6.843738 3.168286 10.355969 6.710113 16 C 4.722617 6.413072 1.300666 8.886851 5.981881 17 C 6.062979 8.056226 2.307917 7.753812 7.380582 18 C 5.262735 7.371946 1.381134 6.861521 6.567229 19 C 8.257930 10.411297 6.490061 1.157518 9.128561 20 C 5.646147 7.875328 2.466388 5.387253 6.872062 21 C 6.556768 8.807336 3.730868 4.830888 7.746927 22 C 7.279038 9.533156 4.876363 3.507831 8.363894 23 C 7.197608 9.411583 5.083731 2.596176 8.185878 24 C 6.375808 8.542302 4.250995 3.510536 7.358304 25 C 5.544816 7.731814 2.869670 4.834194 6.657074 26 C 3.988894 4.265091 4.440783 11.390519 4.584006 27 C 4.333689 4.299248 5.228583 11.614019 4.653604 28 C 5.404176 4.840017 6.577389 12.945494 5.479050 29 C 6.098798 5.321200 7.231383 14.002405 6.168817 30 C 5.859205 5.289530 6.687666 13.825572 6.115619 31 C 4.871771 4.781378 5.350090 12.581146 5.372558 32 H 2.098721 2.151035 6.354860 9.693614 1.080432 33 H 3.230820 2.148826 6.125853 12.279291 3.148068 34 H 3.145733 4.894215 2.016432 8.195081 4.254638 35 H 5.106459 6.114421 3.321550 10.946517 6.145306 36 H 6.938815 8.956999 3.349986 7.703600 8.245727 37 H 6.922224 9.127508 4.066650 5.637191 8.139936 38 H 8.110611 10.349065 5.836239 3.483979 9.167651 39 H 6.634337 8.688168 4.894491 3.489082 7.492635 40 H 5.128683 7.204185 2.519697 5.651248 6.210569 41 H 4.121990 4.353685 4.999509 10.842397 4.442592 42 H 7.036559 6.029472 8.306982 15.014310 6.979274 43 H 6.656182 5.978980 7.432212 14.713279 6.893947 44 H 3.259953 3.978601 4.038752 10.910569 4.128325 45 H 2.506882 4.192597 2.724895 9.139368 3.744307 46 H 5.565105 6.844480 2.972851 9.620339 6.558384 47 H 6.612049 7.847644 3.467781 10.532192 7.686547 48 H 6.028858 6.828323 4.173124 11.315522 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823322 3.914571 2.549920 1.534528 0.000000 16 C 5.431434 2.956390 2.519684 1.506435 2.483362 17 C 7.213072 4.762413 4.813718 3.913962 4.678815 18 C 6.666185 4.352933 4.273117 3.670948 4.347262 19 C 10.383270 8.933408 8.947524 8.927207 9.260067 20 C 7.384674 5.330347 5.292965 4.938429 5.479203 21 C 8.371006 6.359994 6.527516 6.144265 6.769312 22 C 9.253998 7.440816 7.598716 7.344159 7.883433 23 C 9.254771 7.635166 7.637339 7.540662 7.923023 24 C 8.372364 6.804362 6.617726 6.603145 6.862499 25 C 7.391600 5.607083 5.360125 5.240017 5.551719 26 C 3.205164 2.505047 1.524031 2.531403 3.009774 27 C 3.568174 3.563118 2.535887 3.625758 3.681613 28 C 4.203040 4.693195 3.806573 4.771997 4.693533 29 C 4.523692 5.048762 4.346820 5.122780 5.147424 30 C 4.237496 4.365209 3.842853 4.415302 4.688996 31 C 3.584149 3.090219 2.554047 3.111838 3.649196 32 H 3.129567 4.454426 5.178357 6.606808 7.553484 33 H 1.081597 2.861584 3.525867 4.817419 5.837189 34 H 4.281834 2.622214 1.931532 2.536922 3.106732 35 H 4.895391 2.768315 2.165949 1.093334 2.160867 36 H 8.138459 5.720358 5.872012 4.950008 5.679401 37 H 8.606623 6.502847 6.806559 6.303111 7.046351 38 H 10.092313 8.299540 8.558219 8.276059 8.865645 39 H 8.626575 7.271496 6.969344 7.084826 7.205654 40 H 6.838666 5.127649 4.648714 4.614747 4.772553 41 H 3.859471 3.810868 2.736482 3.877214 3.825179 42 H 5.346911 6.093337 5.429671 6.175237 6.117887 43 H 4.902179 5.042142 4.687620 5.084947 5.405949 44 H 2.748664 1.091606 2.187454 2.818661 4.240887 45 H 3.314489 1.091668 2.179275 2.761071 4.184080 46 H 5.981085 4.192753 2.765394 2.163005 1.091741 47 H 6.787351 4.713555 3.502545 2.171211 1.092239 48 H 5.787571 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610190 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026316 2.502251 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237270 5.764051 10.336348 6.786026 27 C 4.890335 7.259065 6.597025 10.623138 7.434019 28 C 6.140719 8.543341 7.946924 11.972652 8.815745 29 C 6.575366 8.973369 8.566076 12.990131 9.583937 30 C 5.852803 8.173543 7.947322 12.764372 9.096516 31 C 4.503732 6.807729 6.584547 11.501015 7.754052 32 H 6.771832 7.996002 7.091443 8.940680 7.186808 33 H 5.693865 7.604680 7.196166 11.288439 8.065644 34 H 2.522478 4.278921 3.262422 7.142190 3.856185 35 H 2.120273 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817356 2.737932 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877934 4.636271 2.673106 3.405342 40 H 3.772836 4.023321 2.683259 4.600321 2.149140 41 H 4.929958 7.191078 6.352623 9.895161 7.004763 42 H 7.641057 10.040347 9.644634 14.016554 10.657954 43 H 6.484417 8.709544 8.627262 13.634106 9.850251 44 H 3.351606 5.078098 4.946089 9.820983 6.065576 45 H 2.564227 3.917459 3.498403 8.054296 4.423334 46 H 2.756047 4.794577 4.179189 8.561106 5.074713 47 H 2.696661 4.495620 4.398065 9.428292 5.583277 48 H 3.437404 5.712068 5.401927 10.235689 6.524951 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043167 9.094187 9.062683 7.972178 6.755459 27 C 8.751708 9.673148 9.446131 8.242708 7.147609 28 C 10.133504 11.059487 10.815945 9.594846 8.519478 29 C 10.860040 11.885014 11.770825 10.608552 9.453290 30 C 10.304275 11.426031 11.472665 10.406420 9.166397 31 C 8.939915 10.082323 10.183428 9.165266 7.896522 32 H 7.977265 8.427353 8.140718 7.360337 6.849370 33 H 9.076998 10.046671 10.108097 9.211303 8.148992 34 H 5.175504 6.058440 5.889981 4.774801 3.598504 35 H 6.796187 8.068381 8.396181 7.547220 6.170878 36 H 2.926054 4.245386 5.259627 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083824 41 H 8.344028 9.150907 8.790038 7.531578 6.537534 42 H 11.939720 12.955288 12.815458 11.634108 10.498752 43 H 11.007176 12.180936 12.313811 11.297212 10.025321 44 H 7.008915 8.169833 8.492945 7.736990 6.502715 45 H 5.355591 6.449345 6.740525 6.029429 4.845735 46 H 6.432132 7.417501 7.287114 6.130100 4.898560 47 H 6.784372 7.936845 8.077418 7.109337 5.797397 48 H 7.829517 8.930537 8.921483 7.809963 6.527726 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555774 5.486436 6.282389 7.062425 7.116604 33 H 3.026009 3.484112 3.852051 3.854825 3.435912 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288108 8.332775 9.610358 10.006593 9.160147 37 H 8.325705 9.172540 10.535570 11.145384 10.466059 38 H 10.066714 10.690407 12.076604 12.870377 12.364811 39 H 8.213278 8.302457 9.607617 10.716233 10.653842 40 H 5.948215 6.225149 7.577976 8.564193 8.370338 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949040 4.018686 45 H 3.456499 4.470857 5.686998 6.109058 5.412055 46 H 3.350397 3.701922 4.812324 5.528511 5.299703 47 H 4.010669 4.736858 5.666153 6.000053 5.444447 48 H 2.669736 3.181401 3.947201 4.292495 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411544 0.000000 33 H 2.987868 4.162497 0.000000 34 H 4.436404 4.881007 4.865393 0.000000 35 H 2.792149 7.124610 4.746485 3.537608 0.000000 36 H 7.798885 8.815355 8.533837 5.318132 5.198803 37 H 9.084051 8.440410 9.244485 5.702681 6.800876 38 H 11.008032 9.191804 10.887737 7.081062 8.937804 39 H 9.484278 7.399868 9.493949 5.053155 8.091922 40 H 7.156011 6.464189 7.559695 2.810588 5.629112 41 H 3.371464 5.128761 4.055763 3.180202 4.515089 42 H 3.388367 7.825368 4.616158 6.935453 6.025880 43 H 2.133801 7.914554 3.969323 6.558044 4.529359 44 H 2.787701 5.163009 2.714196 3.617901 2.592945 45 H 4.094693 4.590168 3.807012 2.510079 3.091216 46 H 4.293681 7.291118 6.156100 2.657906 3.062331 47 H 4.447391 8.528199 6.766036 3.933991 2.517889 48 H 3.119816 7.773033 5.643907 3.751426 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712101 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877827 10.191185 7.486495 5.567693 42 H 11.068914 12.228520 13.944785 11.703260 9.590505 43 H 9.643810 11.082719 13.086143 11.599311 9.274013 44 H 5.965997 7.004339 8.971554 8.267244 6.075398 45 H 4.824985 5.459925 7.269929 6.604376 4.538200 46 H 5.807190 6.867847 8.445872 6.358130 4.011348 47 H 5.388590 6.974381 8.872158 7.525476 5.128705 48 H 6.710521 8.108405 9.923093 8.076562 5.683617 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945763 4.491573 0.000000 45 H 4.550929 7.164020 6.059297 1.779292 0.000000 46 H 3.530798 6.493097 6.136211 4.755739 4.369448 47 H 4.902372 6.922402 6.029080 4.927151 4.844576 48 H 3.520052 5.196625 4.635346 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216452599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000026 0.000012 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2399 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3232 2607. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000236 -0.000004397 -0.000002142 2 9 -0.000001188 -0.000001822 -0.000000510 3 9 0.000001941 0.000004336 0.000001539 4 8 0.000000706 0.000001226 0.000000449 5 7 -0.000002765 0.000001055 0.000001553 6 7 -0.000003102 0.000002054 0.000001784 7 7 -0.000003940 0.000003266 0.000002758 8 7 0.000000784 -0.000001203 -0.000000635 9 7 0.000001219 0.000001596 0.000000391 10 6 -0.000003786 0.000003104 0.000002831 11 6 -0.000003682 0.000001761 0.000002061 12 6 -0.000001944 -0.000000300 0.000000464 13 6 0.000000013 0.000000024 0.000000091 14 6 0.000000990 -0.000001494 -0.000001111 15 6 0.000002900 -0.000001207 -0.000001474 16 6 0.000000793 -0.000002280 -0.000001137 17 6 0.000000121 -0.000003998 -0.000001915 18 6 0.000000491 -0.000002238 -0.000001509 19 6 0.000001197 0.000000813 0.000000234 20 6 0.000000542 -0.000001449 -0.000000890 21 6 -0.000000190 -0.000002268 -0.000001141 22 6 -0.000000120 -0.000001451 -0.000000691 23 6 0.000000881 0.000000159 -0.000000246 24 6 0.000001666 0.000001005 -0.000000193 25 6 0.000001421 0.000000204 -0.000000395 26 6 0.000000210 0.000000629 0.000000261 27 6 0.000001073 0.000002216 0.000000757 28 6 0.000001176 0.000002854 0.000000973 29 6 0.000000591 0.000001850 0.000000754 30 6 -0.000000174 0.000000287 0.000000194 31 6 -0.000000405 -0.000000261 -0.000000092 32 1 -0.000004042 0.000004216 0.000003329 33 1 -0.000003518 0.000001372 0.000001706 34 1 0.000000666 0.000000896 0.000000151 35 1 0.000000277 -0.000002442 -0.000001336 36 1 -0.000000280 -0.000004911 -0.000002350 37 1 -0.000000901 -0.000003505 -0.000001430 38 1 -0.000000584 -0.000002127 -0.000000828 39 1 0.000002391 0.000002187 0.000000352 40 1 0.000002070 0.000000783 -0.000000204 41 1 0.000001505 0.000003023 0.000001026 42 1 0.000000735 0.000002361 0.000000951 43 1 -0.000000715 -0.000000526 -0.000000026 44 1 -0.000002621 -0.000001285 0.000000179 45 1 -0.000002206 -0.000000870 0.000000198 46 1 0.000003443 -0.000000192 -0.000001170 47 1 0.000003477 -0.000002292 -0.000002199 48 1 0.000003119 -0.000000761 -0.000001364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004911 RMS 0.000001855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000591 RMS 0.000000106 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 19 57 DE= 2.50D-11 DEPred=-4.51D-11 R=-5.54D-01 Trust test=-5.54D-01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00300 0.00362 0.00370 0.00693 Eigenvalues --- 0.00882 0.01007 0.01272 0.01511 0.01620 Eigenvalues --- 0.01645 0.01801 0.01872 0.02071 0.02102 Eigenvalues --- 0.02150 0.02161 0.02185 0.02194 0.02196 Eigenvalues --- 0.02209 0.02217 0.02220 0.02234 0.02240 Eigenvalues --- 0.02263 0.02267 0.02276 0.02300 0.02387 Eigenvalues --- 0.02487 0.02567 0.03265 0.03778 0.04451 Eigenvalues --- 0.04900 0.04931 0.05391 0.05563 0.05647 Eigenvalues --- 0.05673 0.05962 0.06504 0.06772 0.07694 Eigenvalues --- 0.07880 0.08250 0.08617 0.09344 0.12704 Eigenvalues --- 0.15223 0.15373 0.15852 0.15945 0.15983 Eigenvalues --- 0.15998 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16020 0.16026 0.16074 0.16748 0.17533 Eigenvalues --- 0.18804 0.19787 0.21441 0.21971 0.22035 Eigenvalues --- 0.22885 0.22993 0.23079 0.23718 0.24039 Eigenvalues --- 0.24516 0.24613 0.24714 0.24964 0.24995 Eigenvalues --- 0.25139 0.25352 0.25925 0.26282 0.28004 Eigenvalues --- 0.28798 0.29129 0.29545 0.30699 0.32318 Eigenvalues --- 0.33284 0.33368 0.34364 0.34526 0.34656 Eigenvalues --- 0.34682 0.34760 0.35006 0.35389 0.35469 Eigenvalues --- 0.35497 0.35522 0.35544 0.35592 0.35672 Eigenvalues --- 0.35831 0.35931 0.36306 0.36539 0.37045 Eigenvalues --- 0.38490 0.39154 0.40160 0.42309 0.42531 Eigenvalues --- 0.42952 0.43773 0.45792 0.45908 0.46486 Eigenvalues --- 0.46644 0.46944 0.47181 0.47427 0.47761 Eigenvalues --- 0.48093 0.48249 0.50234 0.50319 0.52833 Eigenvalues --- 0.53120 0.53842 0.54153 0.56510 0.60246 Eigenvalues --- 0.64763 0.70035 1.29841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.66111339D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46508 0.53492 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 -0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 -0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 -0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 0.00000 -0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 -0.00000 0.00000 0.00000 1.90657 A17 1.85649 0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 0.00000 -0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 -0.00000 0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 -0.00000 0.00000 -0.00000 0.00000 1.91530 A22 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 0.00000 -0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 -0.00000 0.00000 0.00000 1.92153 A25 1.90483 -0.00000 -0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 -0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 -0.00000 0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 -0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 -0.00000 0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 -0.00000 0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 -0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 -0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 0.00000 -0.00000 0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 -0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 -0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 -0.00000 -0.00000 0.00000 0.00000 2.24517 A45 1.99403 0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 -0.00000 0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 -0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 0.00000 -0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 0.00000 0.00000 0.00000 0.00000 2.10562 A52 2.09693 -0.00000 -0.00000 0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.130607D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963352 7.933984 6.651635 2 9 0 -2.033482 10.791895 2.892940 3 9 0 2.330432 9.570815 -0.073274 4 8 0 1.107539 8.410833 4.416124 5 7 0 1.139989 11.152624 5.064389 6 7 0 2.168748 10.875915 5.890115 7 7 0 2.738531 12.508537 4.434593 8 7 0 -0.478882 7.355817 6.488332 9 7 0 3.707012 4.241688 12.056719 10 6 0 3.100288 11.713520 5.476458 11 6 0 1.500077 12.121395 4.200881 12 6 0 -0.086698 10.387081 5.130330 13 6 0 -0.047049 9.169788 4.171170 14 6 0 -1.327773 8.298337 4.357738 15 6 0 -1.293612 7.068919 3.440056 16 6 0 -1.457887 7.852545 5.790806 17 6 0 -2.195276 7.250123 8.027585 18 6 0 -0.874477 7.014116 7.766721 19 6 0 2.936082 4.714003 11.333923 20 6 0 0.108861 6.431824 8.698280 21 6 0 -0.140715 6.388284 10.075657 22 6 0 0.780879 5.823539 10.942997 23 6 0 1.975859 5.299560 10.436797 24 6 0 2.241287 5.346991 9.064426 25 6 0 1.310568 5.910797 8.204374 26 6 0 0.048635 9.668731 2.734309 27 6 0 1.163736 9.371493 1.952153 28 6 0 1.248236 9.869671 0.660843 29 6 0 0.260976 10.664945 0.101223 30 6 0 -0.856144 10.968320 0.872964 31 6 0 -0.940070 10.468426 2.161392 32 1 0 4.072587 11.757365 5.945549 33 1 0 0.833766 12.504637 3.439955 34 1 0 1.010897 8.011557 5.298142 35 1 0 -2.196967 8.913814 4.110620 36 1 0 -2.752099 7.042079 8.928917 37 1 0 -1.053391 6.815269 10.477741 38 1 0 0.587731 5.792801 12.009293 39 1 0 3.170515 4.941077 8.680816 40 1 0 1.505604 5.946011 7.138825 41 1 0 1.961099 8.762103 2.357481 42 1 0 0.371486 11.034071 -0.911212 43 1 0 -1.661408 11.585872 0.492832 44 1 0 -0.929915 11.037473 4.890376 45 1 0 -0.180553 10.044671 6.162651 46 1 0 -0.400363 6.477149 3.649374 47 1 0 -2.176677 6.447451 3.604251 48 1 0 -1.273991 7.375096 2.391694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812493 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668730 4.225583 4.795385 0.000000 5 N 5.451274 3.862154 5.505893 2.817573 0.000000 6 N 5.964336 5.162253 6.106672 3.061935 1.347864 7 N 7.638931 5.300535 5.396075 4.410403 2.188717 8 N 2.556078 5.210591 7.473496 2.814931 4.366246 9 N 9.345680 12.642520 13.320334 9.083927 10.160872 10 C 7.241108 5.820614 5.998616 4.000387 2.080186 11 C 6.592632 3.995537 5.046123 3.737471 1.346784 12 C 4.075191 2.993285 5.795370 2.416991 1.447469 13 C 4.023025 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885196 2.438607 3.838770 15 C 3.721640 3.835009 5.633530 2.918726 5.023696 16 C 1.736111 4.167579 7.189663 2.963587 4.262295 17 C 1.717803 6.239784 9.565122 5.029760 5.927397 18 C 2.540270 6.274444 8.847241 4.135904 5.337407 19 C 8.191179 11.527685 12.412879 8.053947 9.164543 20 C 3.985440 7.569796 9.577515 4.821897 6.046018 21 C 4.698978 8.635147 10.919518 6.138335 7.032207 22 C 6.073635 9.869580 11.738885 7.028575 7.942678 23 C 6.757474 10.156295 11.350372 6.832460 7.988730 24 C 6.293041 9.274042 10.067084 5.681481 7.135721 25 C 4.977015 7.951044 9.107980 4.543373 6.112720 26 C 5.237065 2.371049 3.619214 2.352039 2.970230 27 C 6.417508 3.622820 2.345904 2.645218 3.585946 28 C 7.574559 4.074608 1.341414 4.031147 4.587909 29 C 7.795019 3.615845 2.347386 4.941261 5.063943 30 C 6.858611 2.344686 3.605920 4.790696 4.646134 31 C 5.538893 1.354749 4.061480 3.675623 3.636229 32 H 8.038732 6.894536 6.636440 4.725455 3.121263 33 H 6.754542 3.384349 4.815610 4.217474 2.135532 34 H 4.199121 4.773208 5.746701 0.972994 3.152397 35 H 2.829164 2.244250 6.199513 3.356499 4.130039 36 H 2.454820 7.142167 10.642654 6.093898 6.854160 37 H 4.420245 8.619938 11.417846 6.630132 7.275159 38 H 6.774907 10.722387 12.778843 8.048634 8.790016 39 H 7.120350 9.737205 9.938526 5.872195 7.468928 40 H 4.915379 7.350867 8.113810 3.694171 5.616562 41 H 6.586027 4.512588 2.588241 2.256095 3.703534 42 H 8.827702 4.507116 2.584710 5.983616 6.025982 43 H 7.277512 2.555261 4.507296 5.756749 5.379095 44 H 4.107132 2.295195 6.117089 3.357882 2.080395 45 H 3.526765 3.831801 6.739165 2.716425 2.043910 46 H 4.207712 4.675072 5.557528 2.569203 5.122013 47 H 3.480687 4.404618 6.602547 3.911531 5.938933 48 H 4.616643 3.535900 4.887649 3.292834 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445098 6.412497 0.000000 9 N 9.187286 11.286078 7.630625 0.000000 10 C 1.319266 1.359560 5.729216 9.974779 0.000000 11 C 2.202693 1.318435 5.644417 11.343480 2.086656 12 C 2.429665 3.600910 3.344628 10.006645 3.469312 13 C 3.282590 4.356157 2.974258 10.028012 4.252068 14 C 4.606272 5.853761 2.479595 10.053843 5.702870 15 C 5.699469 6.843736 3.168293 10.355982 6.710112 16 C 4.722616 6.413073 1.300666 8.886851 5.981881 17 C 6.062990 8.056238 2.307917 7.753812 7.380593 18 C 5.262733 7.371945 1.381134 6.861522 6.567226 19 C 8.257905 10.411270 6.490062 1.157518 9.128532 20 C 5.646136 7.875317 2.466388 5.387254 6.872050 21 C 6.556768 8.807335 3.730868 4.830889 7.746926 22 C 7.279031 9.533149 4.876363 3.507831 8.363886 23 C 7.197587 9.411561 5.083731 2.596176 8.185853 24 C 6.375775 8.542268 4.250995 3.510536 7.358266 25 C 5.544786 7.731785 2.869671 4.834194 6.657042 26 C 3.988895 4.265091 4.440781 11.390516 4.584008 27 C 4.333691 4.299248 5.228582 11.614018 4.653606 28 C 5.404180 4.840019 6.577388 12.945493 5.479053 29 C 6.098801 5.321204 7.231382 14.002403 6.168821 30 C 5.859208 5.289534 6.687665 13.825569 6.115622 31 C 4.871773 4.781381 5.350088 12.581142 5.372561 32 H 2.098721 2.151035 6.354849 9.693577 1.080432 33 H 3.230820 2.148826 6.125846 12.279271 3.148068 34 H 3.145726 4.894207 2.016430 8.195079 4.254630 35 H 5.106458 6.114421 3.321549 10.946517 6.145306 36 H 6.938829 8.957016 3.349986 7.703600 8.245743 37 H 6.922235 9.127520 4.066650 5.637191 8.139947 38 H 8.110610 10.349064 5.836239 3.483979 9.167649 39 H 6.634293 8.688122 4.894492 3.489083 7.492585 40 H 5.128643 7.204146 2.519697 5.651248 6.210526 41 H 4.121993 4.353684 4.999508 10.842397 4.442593 42 H 7.036563 6.029476 8.306981 15.014308 6.979279 43 H 6.656185 5.978984 7.432210 14.713274 6.893951 44 H 3.259953 3.978602 4.038748 10.910557 4.128325 45 H 2.506881 4.192597 2.724886 9.139355 3.744306 46 H 5.565105 6.844477 2.972861 9.620357 6.558382 47 H 6.612048 7.847643 3.467788 10.532207 7.686546 48 H 6.028859 6.828323 4.173130 11.315536 6.889994 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823321 3.914571 2.549920 1.534528 0.000000 16 C 5.431436 2.956393 2.519685 1.506435 2.483362 17 C 7.213085 4.762425 4.813723 3.913962 4.678810 18 C 6.666185 4.352935 4.273118 3.670949 4.347264 19 C 10.383249 8.933396 8.947520 8.927209 9.260079 20 C 7.384666 5.330343 5.292964 4.938430 5.479209 21 C 8.371006 6.359996 6.527518 6.144266 6.769315 22 C 9.253992 7.440813 7.598716 7.344160 7.883439 23 C 9.254753 7.635156 7.637336 7.540664 7.923033 24 C 8.372336 6.804346 6.617719 6.603146 6.862513 25 C 7.391576 5.607068 5.360119 5.240019 5.551731 26 C 3.205164 2.505047 1.524031 2.531403 3.009772 27 C 3.568174 3.563119 2.535887 3.625758 3.681611 28 C 4.203041 4.693195 3.806573 4.771996 4.693531 29 C 4.523695 5.048763 4.346820 5.122780 5.147422 30 C 4.237498 4.365209 3.842853 4.415302 4.688994 31 C 3.584151 3.090219 2.554047 3.111838 3.649195 32 H 3.129567 4.454426 5.178357 6.606807 7.553483 33 H 1.081597 2.861584 3.525866 4.817419 5.837188 34 H 4.281828 2.622211 1.931532 2.536923 3.106736 35 H 4.895392 2.768314 2.165949 1.093334 2.160867 36 H 8.138476 5.720373 5.872018 4.950007 5.679393 37 H 8.606634 6.502856 6.806564 6.303112 7.046351 38 H 10.092313 8.299541 8.558221 8.276060 8.865650 39 H 8.626538 7.271474 6.969334 7.084828 7.205672 40 H 6.838634 5.127628 4.648703 4.614748 4.772570 41 H 3.859470 3.810868 2.736482 3.877213 3.825177 42 H 5.346914 6.093337 5.429671 6.175237 6.117884 43 H 4.902183 5.042142 4.687620 5.084948 5.405947 44 H 2.748664 1.091605 2.187454 2.818662 4.240887 45 H 3.314489 1.091668 2.179275 2.761070 4.184080 46 H 5.981082 4.192753 2.765394 2.163005 1.091741 47 H 6.787350 4.713556 3.502545 2.171211 1.092239 48 H 5.787570 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237273 5.764051 10.336345 6.786025 27 C 4.890334 7.259067 6.597025 10.623137 7.434019 28 C 6.140719 8.543343 7.946924 11.972651 8.815745 29 C 6.575366 8.973372 8.566076 12.990129 9.583936 30 C 5.852804 8.173547 7.947323 12.764369 9.096515 31 C 4.503734 6.807734 6.584548 11.501011 7.754051 32 H 6.771831 7.996012 7.091439 8.940646 7.186795 33 H 5.693868 7.604693 7.196166 11.288420 8.065638 34 H 2.522479 4.278924 3.262423 7.142188 3.856185 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934400 37 H 4.817356 2.737931 2.724185 4.589582 2.159709 38 H 6.862702 5.071776 4.650708 2.671082 3.405947 39 H 6.184732 5.877935 4.636272 2.673106 3.405342 40 H 3.772837 4.023321 2.683260 4.600322 2.149140 41 H 4.929958 7.191079 6.352623 9.895161 7.004763 42 H 7.641058 10.040350 9.644635 14.016552 10.657953 43 H 6.484418 8.709548 8.627263 13.634102 9.850250 44 H 3.351610 5.078113 4.946092 9.820972 6.065573 45 H 2.564228 3.917472 3.498405 8.054284 4.423328 46 H 2.756048 4.794573 4.179193 8.561123 5.074722 47 H 2.696659 4.495610 4.398066 9.428306 5.583283 48 H 3.437404 5.712063 5.401929 10.235702 6.524957 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043169 9.094188 9.062680 7.972173 6.755453 27 C 8.751711 9.673151 9.446130 8.242703 7.147604 28 C 10.133507 11.059490 10.815944 9.594842 8.519473 29 C 10.860042 11.885015 11.770823 10.608547 9.453286 30 C 10.304276 11.426031 11.472663 10.406414 9.166392 31 C 8.939917 10.082323 10.183425 9.165261 7.896517 32 H 7.977263 8.427343 8.140689 7.360294 6.849334 33 H 9.076999 10.046666 10.108081 9.211280 8.148972 34 H 5.175507 6.058442 5.889979 4.774795 3.598496 35 H 6.796186 8.068380 8.396180 7.547220 6.170878 36 H 2.926053 4.245385 5.259626 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344032 9.150910 8.790038 7.531573 6.537529 42 H 11.939722 12.955289 12.815457 11.634104 10.498748 43 H 11.007177 12.180936 12.313808 11.297206 10.025317 44 H 7.008917 8.169831 8.492935 7.736976 6.502703 45 H 5.355592 6.449343 6.740513 6.029412 4.845718 46 H 6.432139 7.417511 7.287129 6.130119 4.898577 47 H 6.784374 7.936850 8.077431 7.109354 5.797413 48 H 7.829521 8.930544 8.921495 7.809977 6.527738 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555775 5.486439 6.282393 7.062429 7.116607 33 H 3.026009 3.484110 3.852051 3.854826 3.435915 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020296 4.968305 5.018287 4.062169 36 H 7.288113 8.332777 9.610360 10.006596 9.160153 37 H 8.325710 9.172545 10.535576 11.145389 10.466063 38 H 10.066717 10.690411 12.076608 12.870380 12.364813 39 H 8.213269 8.302449 9.607610 10.716226 10.653835 40 H 5.948206 6.225140 7.577968 8.564185 8.370331 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973917 4.898679 4.949039 4.018685 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350394 3.701918 4.812318 5.528506 5.299698 47 H 4.010668 4.736856 5.666151 6.000051 5.444446 48 H 2.669736 3.181401 3.947199 4.292492 3.923314 31 32 33 34 35 31 C 0.000000 32 H 6.411547 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436404 4.880999 4.865388 0.000000 35 H 2.792150 7.124609 4.746487 3.537608 0.000000 36 H 7.798891 8.815370 8.533854 5.318135 5.198803 37 H 9.084055 8.440422 9.244495 5.702687 6.800875 38 H 11.008033 9.191802 10.887737 7.081066 8.937802 39 H 9.484270 7.399810 9.493917 5.053145 8.091922 40 H 7.156004 6.464142 7.559667 2.810574 5.629113 41 H 3.371464 5.128763 4.055760 3.180202 4.515089 42 H 3.388367 7.825374 4.616159 6.935453 6.025881 43 H 2.133801 7.914558 3.969327 6.558044 4.529360 44 H 2.787700 5.163009 2.714196 3.617899 2.592946 45 H 4.094692 4.590168 3.807012 2.510076 3.091213 46 H 4.293677 7.291116 6.156097 2.657912 3.062331 47 H 4.447390 8.528197 6.766037 3.933995 2.517889 48 H 3.119813 7.773034 5.643906 3.751432 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309959 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746982 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877834 10.191190 7.486487 5.567683 42 H 11.068917 12.228525 13.944788 11.703253 9.590498 43 H 9.643816 11.082723 13.086144 11.599304 9.274007 44 H 5.966015 7.004348 8.971555 8.267224 6.075381 45 H 4.825002 5.459935 7.269930 6.604353 4.538177 46 H 5.807184 6.867850 8.445881 6.358152 4.011369 47 H 5.388577 6.974376 8.872161 7.525498 5.128727 48 H 6.710514 8.108405 9.923099 8.076580 5.683633 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945762 4.491572 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530794 6.493091 6.136207 4.755740 4.369449 47 H 4.902370 6.922400 6.029079 4.927152 4.844575 48 H 3.520052 5.196622 4.635342 4.446887 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216900178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000010 -0.000007 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2847 1481. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2671. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2201 1155. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000068 -0.000004253 -0.000002070 2 9 -0.000001186 -0.000001862 -0.000000542 3 9 0.000001975 0.000004374 0.000001554 4 8 0.000000765 0.000001299 0.000000417 5 7 -0.000002902 0.000001036 0.000001475 6 7 -0.000003013 0.000001984 0.000001890 7 7 -0.000004052 0.000003199 0.000002934 8 7 0.000000807 -0.000001415 -0.000001020 9 7 0.000001199 0.000001535 0.000000377 10 6 -0.000003765 0.000003319 0.000002698 11 6 -0.000003454 0.000001791 0.000001956 12 6 -0.000001910 -0.000000337 0.000000413 13 6 -0.000000064 -0.000000036 0.000000036 14 6 0.000000890 -0.000001540 -0.000001047 15 6 0.000002832 -0.000001178 -0.000001476 16 6 0.000000559 -0.000002240 -0.000001283 17 6 -0.000000078 -0.000003840 -0.000001881 18 6 0.000000400 -0.000002225 -0.000001275 19 6 0.000001001 0.000000988 0.000000041 20 6 0.000000565 -0.000001438 -0.000000856 21 6 -0.000000148 -0.000002210 -0.000000944 22 6 0.000000053 -0.000001468 -0.000000745 23 6 0.000000935 0.000000082 -0.000000189 24 6 0.000001630 0.000000877 0.000000009 25 6 0.000001578 0.000000077 -0.000000419 26 6 0.000000222 0.000000693 0.000000233 27 6 0.000001050 0.000002256 0.000000797 28 6 0.000001211 0.000002820 0.000000971 29 6 0.000000564 0.000001870 0.000000749 30 6 -0.000000221 0.000000249 0.000000209 31 6 -0.000000379 -0.000000292 -0.000000065 32 1 -0.000004102 0.000004212 0.000003348 33 1 -0.000003531 0.000001343 0.000001703 34 1 0.000000704 0.000000839 0.000000215 35 1 0.000000336 -0.000002501 -0.000001320 36 1 -0.000000256 -0.000004872 -0.000002310 37 1 -0.000000880 -0.000003421 -0.000001426 38 1 -0.000000576 -0.000002058 -0.000000860 39 1 0.000002318 0.000002131 0.000000324 40 1 0.000002045 0.000000749 -0.000000292 41 1 0.000001525 0.000003045 0.000001041 42 1 0.000000741 0.000002362 0.000000933 43 1 -0.000000731 -0.000000547 -0.000000036 44 1 -0.000002641 -0.000001280 0.000000179 45 1 -0.000002222 -0.000000871 0.000000285 46 1 0.000003469 -0.000000211 -0.000001161 47 1 0.000003538 -0.000002253 -0.000002213 48 1 0.000003129 -0.000000780 -0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004872 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000075 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 19 58 DE= -6.82D-12 DEPred=-3.13D-11 R= 2.18D-01 Trust test= 2.18D-01 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00215 0.00289 0.00361 0.00653 Eigenvalues --- 0.00778 0.00989 0.01214 0.01348 0.01617 Eigenvalues --- 0.01690 0.01808 0.01902 0.02084 0.02102 Eigenvalues --- 0.02151 0.02161 0.02188 0.02195 0.02201 Eigenvalues --- 0.02208 0.02216 0.02222 0.02234 0.02242 Eigenvalues --- 0.02248 0.02264 0.02266 0.02297 0.02413 Eigenvalues --- 0.02486 0.02590 0.03206 0.03659 0.04548 Eigenvalues --- 0.04831 0.05010 0.05418 0.05547 0.05613 Eigenvalues --- 0.05669 0.05875 0.06529 0.06943 0.07262 Eigenvalues --- 0.08011 0.08257 0.08589 0.09470 0.12700 Eigenvalues --- 0.14407 0.15394 0.15862 0.15933 0.15985 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16023 0.16026 0.16136 0.16801 0.17414 Eigenvalues --- 0.18792 0.19853 0.21240 0.21966 0.22027 Eigenvalues --- 0.22777 0.22934 0.23248 0.23704 0.24177 Eigenvalues --- 0.24588 0.24670 0.24786 0.24962 0.24993 Eigenvalues --- 0.25101 0.25463 0.25942 0.26529 0.27867 Eigenvalues --- 0.28918 0.29112 0.29522 0.30690 0.31795 Eigenvalues --- 0.33207 0.33692 0.34240 0.34565 0.34625 Eigenvalues --- 0.34660 0.34729 0.35011 0.35394 0.35486 Eigenvalues --- 0.35491 0.35533 0.35544 0.35579 0.35669 Eigenvalues --- 0.35790 0.35882 0.36203 0.36317 0.37307 Eigenvalues --- 0.38839 0.39310 0.40318 0.42296 0.42538 Eigenvalues --- 0.43090 0.43527 0.45807 0.45969 0.46546 Eigenvalues --- 0.46876 0.47069 0.47236 0.47624 0.47749 Eigenvalues --- 0.48069 0.48979 0.50104 0.50352 0.52480 Eigenvalues --- 0.53260 0.53894 0.54183 0.56333 0.60086 Eigenvalues --- 0.64758 0.68510 1.29925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.43904572D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59462 0.40538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 -0.00000 0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 -0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 0.00000 -0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 -0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 -0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.242834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963349 7.933991 6.651636 2 9 0 -2.033484 10.791890 2.892938 3 9 0 2.330436 9.570819 -0.073272 4 8 0 1.107541 8.410835 4.416125 5 7 0 1.139985 11.152627 5.064390 6 7 0 2.168746 10.875915 5.890113 7 7 0 2.738524 12.508545 4.434596 8 7 0 -0.478881 7.355815 6.488331 9 7 0 3.707008 4.241677 12.056717 10 6 0 3.100283 11.713524 5.476457 11 6 0 1.500069 12.121402 4.200885 12 6 0 -0.086701 10.387081 5.130330 13 6 0 -0.047049 9.169788 4.171170 14 6 0 -1.327770 8.298335 4.357737 15 6 0 -1.293605 7.068916 3.440057 16 6 0 -1.457885 7.852545 5.790806 17 6 0 -2.195273 7.250130 8.027587 18 6 0 -0.874475 7.014118 7.766721 19 6 0 2.936079 4.713994 11.333920 20 6 0 0.108862 6.431825 8.698280 21 6 0 -0.140709 6.388295 10.075658 22 6 0 0.780884 5.823547 10.942998 23 6 0 1.975858 5.299555 10.436796 24 6 0 2.241281 5.346976 9.064423 25 6 0 1.310563 5.910785 8.204371 26 6 0 0.048637 9.668731 2.734309 27 6 0 1.163739 9.371496 1.952154 28 6 0 1.248238 9.869673 0.660843 29 6 0 0.260976 10.664944 0.101222 30 6 0 -0.856145 10.968317 0.872962 31 6 0 -0.940070 10.468424 2.161391 32 1 0 4.072583 11.757367 5.945546 33 1 0 0.833756 12.504647 3.439963 34 1 0 1.010899 8.011559 5.298143 35 1 0 -2.196966 8.913810 4.110617 36 1 0 -2.752096 7.042089 8.928921 37 1 0 -1.053380 6.815290 10.477744 38 1 0 0.587740 5.792816 12.009295 39 1 0 3.170503 4.941053 8.680812 40 1 0 1.505594 5.945992 7.138822 41 1 0 1.961103 8.762107 2.357483 42 1 0 0.371487 11.034069 -0.911213 43 1 0 -1.661410 11.585866 0.492830 44 1 0 -0.929919 11.037471 4.890374 45 1 0 -0.180558 10.044672 6.162650 46 1 0 -0.400357 6.477148 3.649379 47 1 0 -2.176670 6.447447 3.604251 48 1 0 -1.273982 7.375091 2.391694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812489 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668729 4.225584 4.795386 0.000000 5 N 5.451267 3.862155 5.505894 2.817574 0.000000 6 N 5.964330 5.162253 6.106667 3.061930 1.347864 7 N 7.638924 5.300535 5.396077 4.410405 2.188717 8 N 2.556078 5.210591 7.473496 2.814931 4.366247 9 N 9.345679 12.642522 13.320335 9.083928 10.160879 10 C 7.241102 5.820614 5.998612 4.000385 2.080186 11 C 6.592624 3.995538 5.046128 3.737474 1.346784 12 C 4.075184 2.993285 5.795370 2.416992 1.447469 13 C 4.023023 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438607 3.838770 15 C 3.721645 3.835010 5.633532 2.918725 5.023695 16 C 1.736111 4.167578 7.189664 2.963587 4.262294 17 C 1.717803 6.239781 9.565123 5.029759 5.927391 18 C 2.540270 6.274442 8.847241 4.135904 5.337405 19 C 8.191179 11.527687 12.412880 8.053948 9.164548 20 C 3.985440 7.569796 9.577515 4.821897 6.046018 21 C 4.698978 8.635144 10.919515 6.138331 7.032200 22 C 6.073635 9.869578 11.738883 7.028573 7.942674 23 C 6.757473 10.156297 11.350372 6.832461 7.988734 24 C 6.293040 9.274046 10.067089 5.681485 7.135733 25 C 4.977014 7.951048 9.107984 4.543378 6.112731 26 C 5.237064 2.371049 3.619214 2.352039 2.970230 27 C 6.417508 3.622820 2.345904 2.645219 3.585946 28 C 7.574558 4.074608 1.341414 4.031147 4.587910 29 C 7.795018 3.615845 2.347386 4.941261 5.063944 30 C 6.858609 2.344686 3.605920 4.790697 4.646135 31 C 5.538891 1.354749 4.061480 3.675623 3.636230 32 H 8.038726 6.894535 6.636433 4.725451 3.121263 33 H 6.754535 3.384351 4.815622 4.217481 2.135533 34 H 4.199120 4.773209 5.746701 0.972994 3.152397 35 H 2.829164 2.244249 6.199513 3.356499 4.130040 36 H 2.454820 7.142164 10.642654 6.093897 6.854153 37 H 4.420246 8.619933 11.417841 6.630125 7.275145 38 H 6.774907 10.722384 12.778839 8.048630 8.790008 39 H 7.120349 9.737211 9.938533 5.872203 7.468947 40 H 4.915378 7.350873 8.113818 3.694181 5.616581 41 H 6.586027 4.512588 2.588241 2.256096 3.703534 42 H 8.827701 4.507116 2.584710 5.983616 6.025984 43 H 7.277509 2.555260 4.507296 5.756749 5.379096 44 H 4.107125 2.295194 6.117088 3.357882 2.080395 45 H 3.526756 3.831800 6.739166 2.716426 2.043911 46 H 4.207715 4.675073 5.557532 2.569202 5.122013 47 H 3.480694 4.404617 6.602548 3.911530 5.938933 48 H 4.616647 3.535902 4.887649 3.292831 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445098 6.412499 0.000000 9 N 9.187294 11.286088 7.630624 0.000000 10 C 1.319266 1.359560 5.729217 9.974789 0.000000 11 C 2.202693 1.318435 5.644420 11.343488 2.086656 12 C 2.429664 3.600909 3.344630 10.006650 3.469312 13 C 3.282587 4.356157 2.974258 10.028013 4.252066 14 C 4.606270 5.853761 2.479595 10.053842 5.702868 15 C 5.699464 6.843737 3.168291 10.355976 6.710109 16 C 4.722614 6.413072 1.300666 8.886851 5.981879 17 C 6.062985 8.056232 2.307917 7.753811 7.380588 18 C 5.262730 7.371943 1.381134 6.861521 6.567224 19 C 8.257912 10.411278 6.490062 1.157518 9.128541 20 C 5.646137 7.875319 2.466388 5.387253 6.872051 21 C 6.556761 8.807328 3.730867 4.830888 7.746919 22 C 7.279027 9.533145 4.876362 3.507831 8.363882 23 C 7.197592 9.411567 5.083731 2.596176 8.185860 24 C 6.375788 8.542284 4.250995 3.510536 7.358282 25 C 5.544798 7.731799 2.869671 4.834194 6.657056 26 C 3.988892 4.265092 4.440782 11.390517 4.584005 27 C 4.333686 4.299249 5.228582 11.614019 4.653602 28 C 5.404176 4.840021 6.577389 12.945494 5.479050 29 C 6.098799 5.321206 7.231382 14.002404 6.168819 30 C 5.859207 5.289535 6.687665 13.825570 6.115621 31 C 4.871771 4.781381 5.350088 12.581144 5.372559 32 H 2.098721 2.151035 6.354849 9.693588 1.080432 33 H 3.230820 2.148826 6.125849 12.279279 3.148068 34 H 3.145723 4.894209 2.016431 8.195079 4.254628 35 H 5.106457 6.114421 3.321550 10.946517 6.145305 36 H 6.938823 8.957009 3.349986 7.703599 8.245736 37 H 6.922220 9.127504 4.066648 5.637191 8.139932 38 H 8.110602 10.349055 5.836239 3.483979 9.167640 39 H 6.634314 8.688147 4.894492 3.489082 7.492609 40 H 5.128664 7.204169 2.519698 5.651248 6.210549 41 H 4.121986 4.353685 4.999508 10.842398 4.442588 42 H 7.036560 6.029479 8.306981 15.014309 6.979277 43 H 6.656184 5.978986 7.432210 14.713276 6.893951 44 H 3.259954 3.978600 4.038749 10.910562 4.128325 45 H 2.506884 4.192598 2.724888 9.139362 3.744308 46 H 5.565100 6.844479 2.972856 9.620348 6.558378 47 H 6.612045 7.847643 3.467786 10.532201 7.686544 48 H 6.028854 6.828323 4.173128 11.315529 6.889990 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332639 1.550278 0.000000 14 C 4.757848 2.549512 1.560284 0.000000 15 C 5.823323 3.914570 2.549920 1.534528 0.000000 16 C 5.431435 2.956391 2.519684 1.506435 2.483362 17 C 7.213078 4.762420 4.813721 3.913962 4.678812 18 C 6.666183 4.352933 4.273117 3.670948 4.347263 19 C 10.383256 8.933401 8.947521 8.927208 9.260074 20 C 7.384667 5.330344 5.292964 4.938429 5.479207 21 C 8.370999 6.359991 6.527515 6.144265 6.769314 22 C 9.253988 7.440811 7.598714 7.344158 7.883437 23 C 9.254759 7.635159 7.637337 7.540663 7.923029 24 C 8.372350 6.804355 6.617723 6.603146 6.862506 25 C 7.391589 5.607076 5.360123 5.240018 5.551725 26 C 3.205167 2.505047 1.524031 2.531403 3.009773 27 C 3.568178 3.563119 2.535888 3.625758 3.681612 28 C 4.203046 4.693195 3.806574 4.771996 4.693532 29 C 4.523699 5.048763 4.346820 5.122780 5.147423 30 C 4.237502 4.365210 3.842853 4.415301 4.688995 31 C 3.584153 3.090219 2.554047 3.111838 3.649196 32 H 3.129567 4.454426 5.178354 6.606804 7.553478 33 H 1.081597 2.861584 3.525871 4.817423 5.837194 34 H 4.281830 2.622211 1.931532 2.536923 3.106735 35 H 4.895392 2.768314 2.165949 1.093334 2.160867 36 H 8.138468 5.720367 5.872016 4.950008 5.679396 37 H 8.606619 6.502846 6.806558 6.303110 7.046351 38 H 10.092304 8.299536 8.558218 8.276058 8.865649 39 H 8.626559 7.271488 6.969341 7.084828 7.205663 40 H 6.838655 5.127643 4.648711 4.614749 4.772561 41 H 3.859475 3.810868 2.736483 3.877214 3.825178 42 H 5.346918 6.093338 5.429672 6.175237 6.117886 43 H 4.902185 5.042142 4.687621 5.084947 5.405948 44 H 2.748662 1.091606 2.187454 2.818662 4.240887 45 H 3.314489 1.091668 2.179275 2.761069 4.184079 46 H 5.981086 4.192753 2.765394 2.163005 1.091741 47 H 6.787352 4.713555 3.502545 2.171211 1.092239 48 H 5.787573 4.240501 2.809419 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791083 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237272 5.764051 10.336347 6.786025 27 C 4.890335 7.259067 6.597025 10.623138 7.434019 28 C 6.140719 8.543343 7.946924 11.972653 8.815745 29 C 6.575366 8.973371 8.566076 12.990130 9.583936 30 C 5.852804 8.173545 7.947322 12.764370 9.096515 31 C 4.503733 6.807732 6.584547 11.501013 7.754051 32 H 6.771829 7.996006 7.091437 8.940656 7.186796 33 H 5.693868 7.604687 7.196165 11.288427 8.065639 34 H 2.522479 4.278924 3.262423 7.142189 3.856185 35 H 2.120274 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817355 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877933 4.636272 2.673106 3.405342 40 H 3.772838 4.023320 2.683260 4.600322 2.149140 41 H 4.929959 7.191079 6.352623 9.895162 7.004764 42 H 7.641058 10.040349 9.644634 14.016553 10.657954 43 H 6.484417 8.709546 8.627262 13.634103 9.850250 44 H 3.351609 5.078109 4.946091 9.820977 6.065575 45 H 2.564226 3.917466 3.498403 8.054290 4.423330 46 H 2.756047 4.794573 4.179190 8.561115 5.074717 47 H 2.696660 4.495615 4.398066 9.428300 5.583281 48 H 3.437404 5.712065 5.401928 10.235695 6.524954 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043166 9.094186 9.062681 7.972177 6.755457 27 C 8.751708 9.673148 9.446131 8.242707 7.147608 28 C 10.133504 11.059488 10.815945 9.594846 8.519478 29 C 10.860039 11.885013 11.770824 10.608551 9.453290 30 C 10.304274 11.426029 11.472664 10.406418 9.166396 31 C 8.939914 10.082321 10.183426 9.165265 7.896521 32 H 7.977255 8.427339 8.140696 7.360311 6.849349 33 H 9.076993 10.046663 10.108087 9.211293 8.148984 34 H 5.175504 6.058440 5.889980 4.774799 3.598502 35 H 6.796185 8.068380 8.396180 7.547220 6.170879 36 H 2.926054 4.245386 5.259625 5.274996 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344029 9.150908 8.790039 7.531578 6.537534 42 H 11.939719 12.955287 12.815458 11.634108 10.498752 43 H 11.007174 12.180934 12.313809 11.297210 10.025320 44 H 7.008914 8.169830 8.492940 7.736984 6.502711 45 H 5.355587 6.449341 6.740518 6.029422 4.845729 46 H 6.432136 7.417506 7.287122 6.130109 4.898568 47 H 6.784375 7.936850 8.077426 7.109346 5.797405 48 H 7.829519 8.930541 8.921489 7.809970 6.527732 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555771 5.486433 6.282388 7.062426 7.116605 33 H 3.026017 3.484121 3.852062 3.854837 3.435923 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288112 8.332777 9.610360 10.006595 9.160151 37 H 8.325704 9.172540 10.535570 11.145383 10.466058 38 H 10.066713 10.690407 12.076604 12.870376 12.364809 39 H 8.213276 8.302456 9.607617 10.716233 10.653841 40 H 5.948214 6.225148 7.577976 8.564192 8.370338 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734892 3.973916 4.898678 4.949038 4.018684 45 H 3.456499 4.470859 5.686999 6.109059 5.412055 46 H 3.350396 3.701921 4.812322 5.528510 5.299701 47 H 4.010668 4.736857 5.666152 6.000051 5.444445 48 H 2.669736 3.181401 3.947199 4.292493 3.923316 31 32 33 34 35 31 C 0.000000 32 H 6.411544 0.000000 33 H 2.987877 4.162497 0.000000 34 H 4.436404 4.880996 4.865393 0.000000 35 H 2.792149 7.124608 4.746489 3.537609 0.000000 36 H 7.798889 8.815363 8.533846 5.318135 5.198804 37 H 9.084050 8.440406 9.244481 5.702681 6.800874 38 H 11.008030 9.191792 10.887729 7.081062 8.937802 39 H 9.484277 7.399836 9.493937 5.053153 8.091923 40 H 7.156010 6.464165 7.559688 2.810585 5.629114 41 H 3.371464 5.128755 4.055770 3.180203 4.515089 42 H 3.388367 7.825370 4.616169 6.935454 6.025880 43 H 2.133800 7.914556 3.969333 6.558044 4.529359 44 H 2.787699 5.163009 2.714193 3.617899 2.592946 45 H 4.094692 4.590171 3.807011 2.510078 3.091212 46 H 4.293680 7.291111 6.156105 2.657910 3.062330 47 H 4.447390 8.528193 6.766042 3.933995 2.517889 48 H 3.119815 7.773028 5.643914 3.751429 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309963 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289125 4.958116 4.298251 0.000000 40 H 4.746979 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877828 10.191186 7.486494 5.567692 42 H 11.068916 12.228519 13.944784 11.703260 9.590505 43 H 9.643814 11.082717 13.086140 11.599310 9.274013 44 H 5.966010 7.004339 8.971551 8.267237 6.075394 45 H 4.824994 5.459923 7.269925 6.604368 4.538194 46 H 5.807185 6.867848 8.445877 6.358140 4.011357 47 H 5.388582 6.974381 8.872162 7.525487 5.128715 48 H 6.710517 8.108405 9.923096 8.076571 5.683625 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945761 4.491571 0.000000 45 H 4.550932 7.164021 6.059296 1.779292 0.000000 46 H 3.530797 6.493095 6.136209 4.755739 4.369448 47 H 4.902372 6.922400 6.029079 4.927152 4.844574 48 H 3.520051 5.196623 4.635344 4.446887 4.747879 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216899884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000001 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2201 1155. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000001 -0.000004275 -0.000002129 2 9 -0.000001161 -0.000001852 -0.000000567 3 9 0.000001960 0.000004358 0.000001529 4 8 0.000000729 0.000001349 0.000000355 5 7 -0.000002773 0.000001011 0.000001379 6 7 -0.000003086 0.000002113 0.000001915 7 7 -0.000004110 0.000003156 0.000002804 8 7 0.000000692 -0.000001304 -0.000000892 9 7 0.000001209 0.000001582 0.000000386 10 6 -0.000003719 0.000003205 0.000002831 11 6 -0.000003441 0.000001907 0.000001980 12 6 -0.000002122 -0.000000359 0.000000467 13 6 0.000000068 0.000000052 -0.000000064 14 6 0.000000806 -0.000001609 -0.000001038 15 6 0.000002936 -0.000001167 -0.000001464 16 6 0.000000636 -0.000002236 -0.000001353 17 6 0.000000033 -0.000003937 -0.000001980 18 6 0.000000468 -0.000002280 -0.000001151 19 6 0.000001146 0.000000856 0.000000196 20 6 0.000000622 -0.000001452 -0.000000911 21 6 -0.000000162 -0.000002277 -0.000001091 22 6 -0.000000034 -0.000001474 -0.000000717 23 6 0.000000872 0.000000148 -0.000000303 24 6 0.000001690 0.000000927 -0.000000035 25 6 0.000001404 0.000000218 -0.000000358 26 6 0.000000214 0.000000631 0.000000300 27 6 0.000001009 0.000002261 0.000000769 28 6 0.000001231 0.000002786 0.000001066 29 6 0.000000569 0.000001873 0.000000738 30 6 -0.000000224 0.000000287 0.000000187 31 6 -0.000000380 -0.000000296 0.000000045 32 1 -0.000004075 0.000004227 0.000003327 33 1 -0.000003517 0.000001265 0.000001735 34 1 0.000000688 0.000000833 0.000000236 35 1 0.000000327 -0.000002478 -0.000001315 36 1 -0.000000265 -0.000004887 -0.000002333 37 1 -0.000000903 -0.000003484 -0.000001421 38 1 -0.000000580 -0.000002111 -0.000000843 39 1 0.000002355 0.000002180 0.000000344 40 1 0.000002069 0.000000776 -0.000000256 41 1 0.000001519 0.000003028 0.000001026 42 1 0.000000733 0.000002365 0.000000929 43 1 -0.000000712 -0.000000529 -0.000000050 44 1 -0.000002607 -0.000001272 0.000000203 45 1 -0.000002143 -0.000000863 0.000000249 46 1 0.000003423 -0.000000205 -0.000001185 47 1 0.000003494 -0.000002283 -0.000002202 48 1 0.000003113 -0.000000763 -0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004887 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000044 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 19 59 DE= 1.64D-11 DEPred=-1.24D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00256 0.00311 0.00369 0.00685 Eigenvalues --- 0.00872 0.00998 0.01233 0.01342 0.01615 Eigenvalues --- 0.01686 0.01804 0.01889 0.02080 0.02101 Eigenvalues --- 0.02150 0.02161 0.02187 0.02193 0.02197 Eigenvalues --- 0.02209 0.02217 0.02220 0.02234 0.02240 Eigenvalues --- 0.02254 0.02264 0.02268 0.02298 0.02400 Eigenvalues --- 0.02486 0.02588 0.03265 0.03739 0.04507 Eigenvalues --- 0.04874 0.04960 0.05379 0.05551 0.05656 Eigenvalues --- 0.05676 0.05909 0.06509 0.06790 0.07555 Eigenvalues --- 0.07887 0.08255 0.08539 0.09361 0.12697 Eigenvalues --- 0.14798 0.15209 0.15849 0.15937 0.15984 Eigenvalues --- 0.15998 0.16000 0.16001 0.16002 0.16007 Eigenvalues --- 0.16022 0.16024 0.16092 0.16755 0.17377 Eigenvalues --- 0.18774 0.19659 0.21253 0.21925 0.22017 Eigenvalues --- 0.22870 0.22928 0.23176 0.23704 0.24053 Eigenvalues --- 0.24574 0.24641 0.24681 0.24936 0.24988 Eigenvalues --- 0.25114 0.25393 0.25930 0.26202 0.27904 Eigenvalues --- 0.28834 0.29101 0.29538 0.30696 0.31782 Eigenvalues --- 0.33212 0.33416 0.34273 0.34530 0.34615 Eigenvalues --- 0.34658 0.34720 0.35006 0.35389 0.35466 Eigenvalues --- 0.35489 0.35523 0.35543 0.35575 0.35667 Eigenvalues --- 0.35797 0.35871 0.36233 0.36298 0.37004 Eigenvalues --- 0.38477 0.39015 0.40145 0.42320 0.42528 Eigenvalues --- 0.42967 0.43613 0.45806 0.46041 0.46519 Eigenvalues --- 0.46760 0.46950 0.47193 0.47387 0.47746 Eigenvalues --- 0.48079 0.48383 0.50188 0.50351 0.52617 Eigenvalues --- 0.53103 0.53851 0.54105 0.56310 0.60081 Eigenvalues --- 0.64782 0.68821 1.29770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.91825060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67604 0.32396 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 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 -0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 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0.00000 0.00000 3.13890 D97 -0.00031 0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D98 -3.13493 -0.00000 0.00000 -0.00000 0.00000 -3.13493 D99 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D100 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D101 -3.10764 -0.00000 0.00000 0.00000 0.00000 -3.10763 D102 0.02451 0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 -0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 0.00000 -0.00000 -0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 -0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 0.00000 -0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13848 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 -0.00000 -0.00000 -0.00000 -3.13904 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 0.000010 0.000004 NO Predicted change in Energy=-9.885216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963346 7.934005 6.651643 2 9 0 -2.033485 10.791889 2.892934 3 9 0 2.330437 9.570814 -0.073271 4 8 0 1.107539 8.410838 4.416127 5 7 0 1.139985 11.152628 5.064387 6 7 0 2.168738 10.875930 5.890124 7 7 0 2.738530 12.508539 4.434591 8 7 0 -0.478882 7.355814 6.488332 9 7 0 3.707011 4.241671 12.056712 10 6 0 3.100279 11.713534 5.476467 11 6 0 1.500078 12.121393 4.200872 12 6 0 -0.086702 10.387085 5.130327 13 6 0 -0.047050 9.169790 4.171170 14 6 0 -1.327772 8.298337 4.357739 15 6 0 -1.293608 7.068917 3.440060 16 6 0 -1.457886 7.852548 5.790809 17 6 0 -2.195271 7.250141 8.027592 18 6 0 -0.874475 7.014121 7.766723 19 6 0 2.936081 4.713989 11.333917 20 6 0 0.108862 6.431824 8.698280 21 6 0 -0.140713 6.388280 10.075657 22 6 0 0.780880 5.823530 10.942996 23 6 0 1.975859 5.299550 10.436793 24 6 0 2.241286 5.346985 9.064422 25 6 0 1.310568 5.910796 8.204372 26 6 0 0.048635 9.668730 2.734308 27 6 0 1.163737 9.371493 1.952154 28 6 0 1.248239 9.869669 0.660844 29 6 0 0.260978 10.664940 0.101221 30 6 0 -0.856144 10.968314 0.872960 31 6 0 -0.940071 10.468422 2.161389 32 1 0 4.072574 11.757385 5.945566 33 1 0 0.833772 12.504624 3.439936 34 1 0 1.010895 8.011559 5.298144 35 1 0 -2.196968 8.913812 4.110619 36 1 0 -2.752093 7.042105 8.928927 37 1 0 -1.053388 6.815264 10.477744 38 1 0 0.587733 5.792789 12.009291 39 1 0 3.170513 4.941071 8.680810 40 1 0 1.505603 5.946013 7.138823 41 1 0 1.961101 8.762105 2.357485 42 1 0 0.371489 11.034065 -0.911214 43 1 0 -1.661408 11.585863 0.492825 44 1 0 -0.929919 11.037475 4.890371 45 1 0 -0.180556 10.044677 6.162649 46 1 0 -0.400360 6.477149 3.649380 47 1 0 -2.176673 6.447448 3.604256 48 1 0 -1.273988 7.375092 2.391697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812487 0.000000 3 F 8.713653 5.416015 0.000000 4 O 4.668727 4.225583 4.795385 0.000000 5 N 5.451261 3.862157 5.505891 2.817571 0.000000 6 N 5.964321 5.162256 6.106681 3.061942 1.347863 7 N 7.638919 5.300540 5.396072 4.410400 2.188717 8 N 2.556078 5.210594 7.473495 2.814932 4.366251 9 N 9.345681 12.642526 13.320330 9.083927 10.160884 10 C 7.241093 5.820619 5.998624 4.000391 2.080187 11 C 6.592621 3.995541 5.046112 3.737464 1.346784 12 C 4.075179 2.993286 5.795368 2.416991 1.447469 13 C 4.023020 2.865487 4.881449 1.403242 2.477608 14 C 2.840745 2.976825 5.885197 2.438608 3.838771 15 C 3.721648 3.835008 5.633532 2.918727 5.023696 16 C 1.736111 4.167579 7.189663 2.963586 4.262294 17 C 1.717803 6.239781 9.565121 5.029757 5.927389 18 C 2.540271 6.274445 8.847240 4.135903 5.337408 19 C 8.191180 11.527690 12.412876 8.053948 9.164554 20 C 3.985440 7.569799 9.577513 4.821897 6.046023 21 C 4.698978 8.635153 10.919517 6.138335 7.032214 22 C 6.073635 9.869586 11.738884 7.028576 7.942688 23 C 6.757475 10.156300 11.350368 6.832460 7.988740 24 C 6.293042 9.274045 10.067080 5.681481 7.135730 25 C 4.977015 7.951046 9.107977 4.543372 6.112726 26 C 5.237061 2.371049 3.619214 2.352038 2.970230 27 C 6.417506 3.622820 2.345904 2.645218 3.585945 28 C 7.574557 4.074608 1.341414 4.031146 4.587907 29 C 7.795017 3.615845 2.347386 4.941260 5.063942 30 C 6.858608 2.344686 3.605920 4.790696 4.646134 31 C 5.538889 1.354749 4.061481 3.675623 3.636230 32 H 8.038716 6.894541 6.636455 4.725462 3.121263 33 H 6.754534 3.384352 4.815586 4.217461 2.135532 34 H 4.199115 4.773208 5.746700 0.972994 3.152399 35 H 2.829162 2.244250 6.199515 3.356499 4.130040 36 H 2.454819 7.142163 10.642652 6.093895 6.854149 37 H 4.420246 8.619946 11.417847 6.630133 7.275167 38 H 6.774907 10.722395 12.778842 8.048635 8.790026 39 H 7.120351 9.737206 9.938520 5.872195 7.468936 40 H 4.915380 7.350866 8.113805 3.694170 5.616566 41 H 6.586025 4.512588 2.588241 2.256095 3.703532 42 H 8.827701 4.507116 2.584710 5.983615 6.025981 43 H 7.277510 2.555261 4.507296 5.756748 5.379096 44 H 4.107120 2.295196 6.117088 3.357882 2.080396 45 H 3.526751 3.831801 6.739163 2.716424 2.043909 46 H 4.207720 4.675072 5.557530 2.569205 5.122013 47 H 3.480700 4.404617 6.602549 3.911532 5.938933 48 H 4.616649 3.535899 4.887652 3.292835 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445105 6.412501 0.000000 9 N 9.187300 11.286088 7.630625 0.000000 10 C 1.319265 1.359560 5.729222 9.974792 0.000000 11 C 2.202693 1.318435 5.644421 11.343490 2.086656 12 C 2.429665 3.600910 3.344635 10.006656 3.469312 13 C 3.282596 4.356156 2.974260 10.028015 4.252072 14 C 4.606276 5.853762 2.479595 10.053843 5.702873 15 C 5.699474 6.843736 3.168289 10.355974 6.710117 16 C 4.722616 6.413071 1.300666 8.886852 5.981880 17 C 6.062977 8.056228 2.307917 7.753813 7.380581 18 C 5.262731 7.371943 1.381135 6.861522 6.567224 19 C 8.257918 10.411279 6.490062 1.157518 9.128543 20 C 5.646141 7.875320 2.466388 5.387254 6.872053 21 C 6.556772 8.807341 3.730869 4.830888 7.746929 22 C 7.279038 9.533156 4.876364 3.507831 8.363892 23 C 7.197598 9.411569 5.083731 2.596176 8.185862 24 C 6.375787 8.542274 4.250994 3.510536 7.358276 25 C 5.544795 7.731788 2.869669 4.834194 6.657049 26 C 3.988903 4.265093 4.440782 11.390517 4.584015 27 C 4.333701 4.299247 5.228582 11.614017 4.653614 28 C 5.404189 4.840018 6.577388 12.945491 5.479062 29 C 6.098808 5.321204 7.231382 14.002402 6.168829 30 C 5.859214 5.289536 6.687667 13.825571 6.115629 31 C 4.871778 4.781384 5.350090 12.581145 5.372567 32 H 2.098721 2.151035 6.354855 9.693590 1.080432 33 H 3.230820 2.148826 6.125849 12.279279 3.148068 34 H 3.145737 4.894208 2.016429 8.195080 4.254637 35 H 5.106460 6.114423 3.321550 10.946518 6.145308 36 H 6.938812 8.957003 3.349986 7.703602 8.245725 37 H 6.922236 9.127525 4.066652 5.637191 8.139949 38 H 8.110617 10.349073 5.836241 3.483979 9.167655 39 H 6.634308 8.688128 4.894490 3.489083 7.492597 40 H 5.128653 7.204147 2.519695 5.651248 6.210533 41 H 4.122003 4.353681 4.999507 10.842394 4.442601 42 H 7.036570 6.029477 8.306981 15.014307 6.979287 43 H 6.656189 5.978988 7.432212 14.713278 6.893957 44 H 3.259951 3.978603 4.038755 10.910569 4.128324 45 H 2.506877 4.192596 2.724895 9.139367 3.744303 46 H 5.565112 6.844476 2.972855 9.620347 6.558387 47 H 6.612053 7.847643 3.467782 10.532197 7.686550 48 H 6.028866 6.828323 4.173126 11.315528 6.890000 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332634 1.550278 0.000000 14 C 4.757846 2.549513 1.560284 0.000000 15 C 5.823318 3.914571 2.549921 1.534528 0.000000 16 C 5.431434 2.956392 2.519684 1.506435 2.483362 17 C 7.213078 4.762418 4.813720 3.913961 4.678813 18 C 6.666185 4.352936 4.273119 3.670949 4.347263 19 C 10.383259 8.933407 8.947523 8.927209 9.260072 20 C 7.384670 5.330349 5.292966 4.938430 5.479205 21 C 8.371014 6.360004 6.527521 6.144267 6.769312 22 C 9.254001 7.440823 7.598720 7.344160 7.883434 23 C 9.254761 7.635165 7.637339 7.540663 7.923027 24 C 8.372341 6.804354 6.617721 6.603145 6.862505 25 C 7.391579 5.607074 5.360120 5.240017 5.551725 26 C 3.205160 2.505047 1.524031 2.531403 3.009772 27 C 3.568166 3.563118 2.535887 3.625758 3.681612 28 C 4.203033 4.693194 3.806573 4.771997 4.693532 29 C 4.523689 5.048761 4.346820 5.122781 5.147423 30 C 4.237496 4.365209 3.842852 4.415302 4.688995 31 C 3.584150 3.090219 2.554047 3.111838 3.649195 32 H 3.129567 4.454426 5.178362 6.606811 7.553490 33 H 1.081597 2.861585 3.525858 4.817415 5.837179 34 H 4.281826 2.622213 1.931532 2.536921 3.106733 35 H 4.895393 2.768314 2.165949 1.093334 2.160867 36 H 8.138466 5.720364 5.872014 4.950007 5.679398 37 H 8.606643 6.502864 6.806569 6.303114 7.046350 38 H 10.092324 8.299552 8.558225 8.276061 8.865646 39 H 8.626542 7.271482 6.969335 7.084825 7.205663 40 H 6.838633 5.127632 4.648702 4.614745 4.772562 41 H 3.859460 3.810868 2.736482 3.877214 3.825178 42 H 5.346908 6.093336 5.429671 6.175238 6.117886 43 H 4.902183 5.042142 4.687620 5.084948 5.405948 44 H 2.748668 1.091606 2.187455 2.818664 4.240888 45 H 3.314490 1.091668 2.179275 2.761070 4.184080 46 H 5.981078 4.192754 2.765394 2.163005 1.091741 47 H 6.787348 4.713556 3.502546 2.171211 1.092239 48 H 5.787567 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610191 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229741 0.000000 21 C 4.715820 3.026315 2.502251 3.721979 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196863 4.265376 1.438659 2.791084 24 C 5.538797 4.937617 3.764483 2.456426 2.420365 25 C 4.154519 3.757127 2.486619 3.724069 1.399826 26 C 3.861388 6.237271 5.764051 10.336347 6.786026 27 C 4.890334 7.259065 6.597024 10.623135 7.434018 28 C 6.140719 8.543341 7.946924 11.972650 8.815744 29 C 6.575366 8.973370 8.566076 12.990129 9.583936 30 C 5.852805 8.173545 7.947324 12.764371 9.096517 31 C 4.503734 6.807732 6.584548 11.501014 7.754053 32 H 6.771830 7.995997 7.091436 8.940658 7.186797 33 H 5.693866 7.604689 7.196167 11.288429 8.065641 34 H 2.522476 4.278920 3.262421 7.142189 3.856184 35 H 2.120273 4.255642 4.327229 9.806260 5.702960 36 H 3.489925 1.079692 2.208382 6.599957 2.934400 37 H 4.817358 2.737929 2.724185 4.589581 2.159709 38 H 6.862703 5.071776 4.650708 2.671082 3.405947 39 H 6.184730 5.877936 4.636272 2.673106 3.405342 40 H 3.772836 4.023323 2.683260 4.600322 2.149140 41 H 4.929957 7.191077 6.352622 9.895158 7.004761 42 H 7.641058 10.040349 9.644635 14.016551 10.657953 43 H 6.484419 8.709547 8.627264 13.634105 9.850252 44 H 3.351611 5.078108 4.946095 9.820984 6.065580 45 H 2.564228 3.917464 3.498407 8.054296 4.423336 46 H 2.756048 4.794577 4.179191 8.561114 5.074717 47 H 2.696660 4.495616 4.398065 9.428297 5.583278 48 H 3.437404 5.712066 5.401928 10.235695 6.524954 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043172 9.094190 9.062682 7.972173 6.755453 27 C 8.751711 9.673151 9.446129 8.242701 7.147601 28 C 10.133507 11.059490 10.815942 9.594839 8.519471 29 C 10.860044 11.885017 11.770823 10.608545 9.453284 30 C 10.304280 11.426035 11.472664 10.406414 9.166391 31 C 8.939921 10.082327 10.183428 9.165261 7.896517 32 H 7.977264 8.427347 8.140698 7.360306 6.849342 33 H 9.077008 10.046677 10.108089 9.211283 8.148972 34 H 5.175507 6.058443 5.889980 4.774795 3.598496 35 H 6.796188 8.068382 8.396181 7.547219 6.170877 36 H 2.926052 4.245385 5.259628 5.275000 4.279025 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395725 3.874526 3.393473 2.146624 1.083823 41 H 8.344031 9.150909 8.790035 7.531570 6.537526 42 H 11.939724 12.955291 12.815456 11.634102 10.498746 43 H 11.007182 12.180941 12.313811 11.297207 10.025317 44 H 7.008927 8.169842 8.492946 7.736984 6.502709 45 H 5.355601 6.449353 6.740524 6.029421 4.845726 46 H 6.432134 7.417505 7.287121 6.130109 4.898569 47 H 6.784369 7.936844 8.077422 7.109345 5.797405 48 H 7.829518 8.930540 8.921488 7.809970 6.527732 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555785 5.486451 6.282406 7.062440 7.116616 33 H 3.025996 3.484090 3.852029 3.854809 3.435904 34 H 3.200845 3.615027 5.001345 5.883095 5.640079 35 H 2.739866 4.020296 4.968306 5.018288 4.062170 36 H 7.288110 8.332775 9.610358 10.006594 9.160150 37 H 8.325714 9.172547 10.535578 11.145393 10.466069 38 H 10.066720 10.690412 12.076609 12.870383 12.364818 39 H 8.213268 8.302445 9.607606 10.716223 10.653833 40 H 5.948204 6.225136 7.577964 8.564182 8.370329 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734894 3.973917 4.898678 4.949038 4.018684 45 H 3.456499 4.470857 5.686997 6.109057 5.412054 46 H 3.350394 3.701919 4.812320 5.528507 5.299699 47 H 4.010668 4.736857 5.666153 6.000053 5.444447 48 H 2.669736 3.181402 3.947201 4.292494 3.923315 31 32 33 34 35 31 C 0.000000 32 H 6.411555 0.000000 33 H 2.987863 4.162497 0.000000 34 H 4.436404 4.881008 4.865382 0.000000 35 H 2.792150 7.124612 4.746487 3.537607 0.000000 36 H 7.798888 8.815350 8.533848 5.318131 5.198802 37 H 9.084061 8.440420 9.244508 5.702688 6.800879 38 H 11.008039 9.191805 10.887750 7.081067 8.937805 39 H 9.484270 7.399826 9.493917 5.053146 8.091920 40 H 7.156002 6.464151 7.559663 2.810573 5.629110 41 H 3.371465 5.128776 4.055740 3.180202 4.515090 42 H 3.388367 7.825385 4.616141 6.935453 6.025882 43 H 2.133801 7.914566 3.969321 6.558044 4.529361 44 H 2.787700 5.163007 2.714203 3.617901 2.592947 45 H 4.094692 4.590165 3.807015 2.510079 3.091213 46 H 4.293678 7.291125 6.156087 2.657909 3.062331 47 H 4.447391 8.528203 6.766030 3.933992 2.517889 48 H 3.119813 7.773044 5.643896 3.751429 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309954 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289131 4.958116 4.298251 0.000000 40 H 4.746985 4.295629 4.958570 2.481846 0.000000 41 H 8.267796 8.877834 10.191189 7.486482 5.567679 42 H 11.068916 12.228529 13.944791 11.703249 9.590495 43 H 9.643814 11.082730 13.086150 11.599303 9.274005 44 H 5.966007 7.004359 8.971567 8.267232 6.075385 45 H 4.824991 5.459944 7.269942 6.604362 4.538183 46 H 5.807189 6.867847 8.445874 6.358141 4.011360 47 H 5.388585 6.974374 8.872155 7.525488 5.128719 48 H 6.710518 8.108405 9.923095 8.076571 5.683626 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945761 4.491572 0.000000 45 H 4.550930 7.164019 6.059296 1.779293 0.000000 46 H 3.530795 6.493093 6.136208 4.755741 4.369450 47 H 4.902372 6.922402 6.029081 4.927153 4.844575 48 H 3.520054 5.196624 4.635343 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216525848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000016 0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2073 976. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 -0.000004402 -0.000002120 2 9 -0.000001211 -0.000001828 -0.000000479 3 9 0.000001921 0.000004354 0.000001583 4 8 0.000000718 0.000001219 0.000000497 5 7 -0.000002988 0.000001166 0.000001497 6 7 -0.000002911 0.000001725 0.000001991 7 7 -0.000004150 0.000003224 0.000002921 8 7 0.000000963 -0.000001315 -0.000000883 9 7 0.000001275 0.000001503 0.000000466 10 6 -0.000003793 0.000003341 0.000002531 11 6 -0.000003528 0.000001842 0.000001929 12 6 -0.000001770 -0.000000258 0.000000409 13 6 -0.000000097 -0.000000208 0.000000190 14 6 0.000001046 -0.000001380 -0.000001048 15 6 0.000002729 -0.000001214 -0.000001521 16 6 0.000000524 -0.000002164 -0.000001194 17 6 -0.000000022 -0.000003892 -0.000001839 18 6 0.000000380 -0.000002227 -0.000001388 19 6 0.000000834 0.000001086 -0.000000159 20 6 0.000000476 -0.000001415 -0.000000868 21 6 -0.000000177 -0.000002192 -0.000000928 22 6 0.000000012 -0.000001462 -0.000000718 23 6 0.000001055 0.000000021 -0.000000029 24 6 0.000001582 0.000000950 -0.000000114 25 6 0.000001682 0.000000007 -0.000000447 26 6 0.000000283 0.000000735 0.000000145 27 6 0.000001032 0.000002233 0.000000843 28 6 0.000001243 0.000002872 0.000000820 29 6 0.000000564 0.000001844 0.000000789 30 6 -0.000000203 0.000000266 0.000000216 31 6 -0.000000348 -0.000000302 -0.000000213 32 1 -0.000004098 0.000004149 0.000003357 33 1 -0.000003473 0.000001404 0.000001792 34 1 0.000000715 0.000000881 0.000000142 35 1 0.000000337 -0.000002506 -0.000001321 36 1 -0.000000275 -0.000004906 -0.000002306 37 1 -0.000000883 -0.000003428 -0.000001432 38 1 -0.000000594 -0.000002051 -0.000000859 39 1 0.000002339 0.000002137 0.000000315 40 1 0.000002042 0.000000749 -0.000000268 41 1 0.000001492 0.000003041 0.000001037 42 1 0.000000753 0.000002362 0.000000934 43 1 -0.000000741 -0.000000537 -0.000000009 44 1 -0.000002634 -0.000001322 0.000000192 45 1 -0.000002300 -0.000000868 0.000000266 46 1 0.000003519 -0.000000207 -0.000001128 47 1 0.000003564 -0.000002242 -0.000002219 48 1 0.000003135 -0.000000782 -0.000001372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004906 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000066 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 19 60 DE= -3.23D-11 DEPred=-9.89D-12 R= 3.27D+00 Trust test= 3.27D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00268 0.00350 0.00376 0.00662 Eigenvalues --- 0.00786 0.00995 0.01223 0.01345 0.01620 Eigenvalues --- 0.01668 0.01805 0.01893 0.02083 0.02101 Eigenvalues --- 0.02151 0.02161 0.02186 0.02194 0.02200 Eigenvalues --- 0.02209 0.02217 0.02221 0.02234 0.02240 Eigenvalues --- 0.02255 0.02265 0.02267 0.02297 0.02402 Eigenvalues --- 0.02487 0.02578 0.03238 0.03689 0.04543 Eigenvalues --- 0.04858 0.04991 0.05445 0.05546 0.05615 Eigenvalues --- 0.05670 0.05889 0.06529 0.06833 0.07288 Eigenvalues --- 0.07990 0.08253 0.08534 0.09489 0.12739 Eigenvalues --- 0.14460 0.15308 0.15852 0.15939 0.15984 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16021 0.16026 0.16131 0.16784 0.17464 Eigenvalues --- 0.18833 0.19798 0.21229 0.21907 0.22017 Eigenvalues --- 0.22811 0.22929 0.23225 0.23721 0.24169 Eigenvalues --- 0.24595 0.24676 0.24797 0.24950 0.24988 Eigenvalues --- 0.25107 0.25498 0.25937 0.26278 0.27848 Eigenvalues --- 0.28967 0.29104 0.29518 0.30675 0.31786 Eigenvalues --- 0.33182 0.33651 0.34127 0.34559 0.34603 Eigenvalues --- 0.34654 0.34726 0.35002 0.35390 0.35485 Eigenvalues --- 0.35488 0.35529 0.35543 0.35575 0.35668 Eigenvalues --- 0.35793 0.35875 0.36205 0.36275 0.37387 Eigenvalues --- 0.38703 0.39008 0.40394 0.42319 0.42526 Eigenvalues --- 0.42993 0.43535 0.45807 0.45960 0.46544 Eigenvalues --- 0.46876 0.47037 0.47250 0.47542 0.47756 Eigenvalues --- 0.48067 0.48978 0.50010 0.50361 0.52428 Eigenvalues --- 0.53112 0.53814 0.54148 0.56281 0.60041 Eigenvalues --- 0.64780 0.68286 1.29894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-9.21544595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58742068D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 -0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95549 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00829 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14271 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 -0.00000 -0.00000 1.93095 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 -0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 0.00000 -0.00000 -0.00000 2.24516 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 -0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 -0.00000 0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 0.00000 0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 -0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A78 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 A79 2.12511 0.00000 0.00000 0.00000 0.00000 2.12511 A80 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D2 3.12150 0.00000 0.00000 0.00001 0.00001 3.12151 D3 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 -0.00000 0.00000 0.00000 0.00000 -3.11002 D5 1.18028 -0.00000 0.00000 -0.00001 -0.00001 1.18027 D6 -0.94344 0.00000 0.00000 -0.00001 -0.00001 -0.94345 D7 -3.03978 0.00000 0.00000 -0.00001 -0.00001 -3.03979 D8 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D9 3.08010 -0.00000 0.00000 -0.00001 -0.00001 3.08009 D10 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D11 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D103 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00163 D116 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.826228D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963341 7.934003 6.651637 2 9 0 -2.033483 10.791883 2.892938 3 9 0 2.330447 9.570835 -0.073267 4 8 0 1.107547 8.410834 4.416124 5 7 0 1.139975 11.152633 5.064389 6 7 0 2.168755 10.875913 5.890085 7 7 0 2.738489 12.508579 4.434592 8 7 0 -0.478879 7.355805 6.488329 9 7 0 3.706993 4.241656 12.056720 10 6 0 3.100276 11.713539 5.476429 11 6 0 1.500033 12.121430 4.200897 12 6 0 -0.086702 10.387074 5.130333 13 6 0 -0.047044 9.169784 4.171171 14 6 0 -1.327763 8.298326 4.357734 15 6 0 -1.293587 7.068905 3.440057 16 6 0 -1.457881 7.852540 5.790804 17 6 0 -2.195268 7.250144 8.027591 18 6 0 -0.874473 7.014118 7.766721 19 6 0 2.936067 4.713977 11.333923 20 6 0 0.108861 6.431821 8.698281 21 6 0 -0.140695 6.388326 10.075662 22 6 0 0.780895 5.823574 10.943004 23 6 0 1.975850 5.299542 10.436798 24 6 0 2.241258 5.346929 9.064421 25 6 0 1.310544 5.910743 8.204369 26 6 0 0.048642 9.668732 2.734310 27 6 0 1.163747 9.371503 1.952157 28 6 0 1.248246 9.869684 0.660847 29 6 0 0.260982 10.664951 0.101226 30 6 0 -0.856142 10.968317 0.872965 31 6 0 -0.940067 10.468422 2.161392 32 1 0 4.072585 11.757381 5.945500 33 1 0 0.833702 12.504686 3.439997 34 1 0 1.010907 8.011555 5.298141 35 1 0 -2.196960 8.913796 4.110608 36 1 0 -2.752089 7.042112 8.928927 37 1 0 -1.053350 6.815353 10.477749 38 1 0 0.587764 5.792871 12.009303 39 1 0 3.170466 4.940975 8.680808 40 1 0 1.505563 5.945923 7.138816 41 1 0 1.961113 8.762118 2.357486 42 1 0 0.371492 11.034078 -0.911209 43 1 0 -1.661409 11.585864 0.492832 44 1 0 -0.929926 11.037458 4.890382 45 1 0 -0.180552 10.044663 6.162654 46 1 0 -0.400338 6.477140 3.649387 47 1 0 -2.176651 6.447434 3.604247 48 1 0 -1.273958 7.375077 2.391694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812477 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668727 4.225584 4.795385 0.000000 5 N 5.451251 3.862146 5.505889 2.817581 0.000000 6 N 5.964328 5.162243 6.106631 3.061918 1.347864 7 N 7.638907 5.300515 5.396075 4.410423 2.188717 8 N 2.556078 5.210592 7.473500 2.814936 4.366257 9 N 9.345678 12.642525 13.320346 9.083935 10.160899 10 C 7.241095 5.820598 5.998578 4.000385 2.080186 11 C 6.592600 3.995521 5.046147 3.737498 1.346784 12 C 4.075166 2.993287 5.795370 2.416993 1.447468 13 C 4.023016 2.865488 4.881450 1.403242 2.477608 14 C 2.840746 2.976826 5.885197 2.438606 3.838770 15 C 3.721655 3.835017 5.633536 2.918720 5.023695 16 C 1.736110 4.167575 7.189666 2.963589 4.262294 17 C 1.717803 6.239771 9.565124 5.029759 5.927379 18 C 2.540270 6.274438 8.847244 4.135906 5.337406 19 C 8.191178 11.527689 12.412890 8.053955 9.164567 20 C 3.985439 7.569794 9.577520 4.821901 6.046026 21 C 4.698978 8.635131 10.919509 6.138324 7.032183 22 C 6.073635 9.869568 11.738880 7.028569 7.942664 23 C 6.757472 10.156298 11.350381 6.832467 7.988751 24 C 6.293038 9.274057 10.067109 5.681503 7.135774 25 C 4.977012 7.951059 9.108004 4.543398 6.112772 26 C 5.237058 2.371049 3.619214 2.352038 2.970225 27 C 6.417505 3.622820 2.345904 2.645218 3.585941 28 C 7.574555 4.074608 1.341414 4.031146 4.587904 29 C 7.795012 3.615845 2.347386 4.941261 5.063937 30 C 6.858601 2.344686 3.605920 4.790696 4.646127 31 C 5.538882 1.354749 4.061480 3.675623 3.636222 32 H 8.038725 6.894519 6.636383 4.725444 3.121262 33 H 6.754503 3.384334 4.815677 4.217516 2.135533 34 H 4.199121 4.773210 5.746700 0.972993 3.152407 35 H 2.829163 2.244249 6.199510 3.356498 4.130039 36 H 2.454821 7.142152 10.642655 6.093897 6.854137 37 H 4.420247 8.619908 11.417824 6.630109 7.275104 38 H 6.774908 10.722368 12.778828 8.048620 8.789984 39 H 7.120347 9.737231 9.938565 5.872231 7.469008 40 H 4.915375 7.350895 8.113850 3.694219 5.616647 41 H 6.586027 4.512588 2.588241 2.256095 3.703532 42 H 8.827696 4.507116 2.584710 5.983616 6.025976 43 H 7.277499 2.555260 4.507296 5.756748 5.379087 44 H 4.107094 2.295196 6.117092 3.357882 2.080393 45 H 3.526741 3.831805 6.739164 2.716425 2.043912 46 H 4.207723 4.675081 5.557544 2.569197 5.122014 47 H 3.480712 4.404623 6.602551 3.911526 5.938933 48 H 4.616658 3.535914 4.887649 3.292821 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445112 6.412517 0.000000 9 N 9.187324 11.286135 7.630624 0.000000 10 C 1.319266 1.359559 5.729236 9.974837 0.000000 11 C 2.202693 1.318435 5.644433 11.343520 2.086656 12 C 2.429665 3.600908 3.344630 10.006654 3.469311 13 C 3.282577 4.356161 2.974260 10.028017 4.252060 14 C 4.606266 5.853762 2.479594 10.053841 5.702866 15 C 5.699453 6.843741 3.168283 10.355965 6.710103 16 C 4.722619 6.413075 1.300666 8.886851 5.981885 17 C 6.062988 8.056223 2.307918 7.753810 7.380590 18 C 5.262742 7.371952 1.381134 6.861521 6.567239 19 C 8.257941 10.411322 6.490061 1.157518 9.128586 20 C 5.646156 7.875339 2.466388 5.387253 6.872077 21 C 6.556756 8.807319 3.730864 4.830889 7.746918 22 C 7.279029 9.533147 4.876360 3.507831 8.363890 23 C 7.197619 9.411605 5.083731 2.596175 8.185900 24 C 6.375839 8.542352 4.250997 3.510536 7.358351 25 C 5.544849 7.731862 2.869674 4.834194 6.657120 26 C 3.988870 4.265087 4.440784 11.390523 4.583985 27 C 4.333655 4.299249 5.228586 11.614027 4.653576 28 C 5.404143 4.840014 6.577392 12.945503 5.479018 29 C 6.098770 5.321191 7.231385 14.002412 6.168787 30 C 5.859184 5.289515 6.687667 13.825576 6.115594 31 C 4.871753 4.781365 5.350090 12.581148 5.372538 32 H 2.098720 2.151035 6.354869 9.693647 1.080432 33 H 3.230821 2.148825 6.125861 12.279307 3.148067 34 H 3.145720 4.894229 2.016437 8.195085 4.254637 35 H 5.106458 6.114416 3.321551 10.946518 6.145302 36 H 6.938825 8.956995 3.349986 7.703596 8.245736 37 H 6.922194 9.127465 4.066643 5.637192 8.139905 38 H 8.110590 10.349038 5.836236 3.483979 9.167632 39 H 6.634384 8.688244 4.894496 3.489081 7.492703 40 H 5.128737 7.204261 2.519704 5.651248 6.210639 41 H 4.121953 4.353694 4.999513 10.842408 4.442565 42 H 7.036531 6.029462 8.306984 15.014318 6.979243 43 H 6.656165 5.978961 7.432211 14.713281 6.893924 44 H 3.259959 3.978595 4.038743 10.910561 4.128326 45 H 2.506893 4.192598 2.724889 9.139361 3.744314 46 H 5.565085 6.844489 2.972845 9.620333 6.558373 47 H 6.612037 7.847646 3.467780 10.532190 7.686540 48 H 6.028836 6.828323 4.173121 11.315517 6.889976 11 12 13 14 15 11 C 0.000000 12 C 2.527760 0.000000 13 C 3.332648 1.550278 0.000000 14 C 4.757851 2.549512 1.560283 0.000000 15 C 5.823333 3.914570 2.549920 1.534528 0.000000 16 C 5.431434 2.956386 2.519683 1.506435 2.483362 17 C 7.213061 4.762403 4.813716 3.913962 4.678818 18 C 6.666184 4.352925 4.273116 3.670948 4.347261 19 C 10.383285 8.933403 8.947525 8.927207 9.260064 20 C 7.384678 5.330340 5.292965 4.938429 5.479201 21 C 8.370981 6.359967 6.527504 6.144261 6.769313 22 C 9.253980 7.440793 7.598706 7.344155 7.883434 23 C 9.254783 7.635160 7.637340 7.540662 7.923020 24 C 8.372403 6.804374 6.617738 6.603148 6.862492 25 C 7.391639 5.607097 5.360139 5.240021 5.551712 26 C 3.205174 2.505047 1.524032 2.531404 3.009778 27 C 3.568195 3.563118 2.535888 3.625759 3.681616 28 C 4.203060 4.693196 3.806574 4.771997 4.693537 29 C 4.523703 5.048764 4.346821 5.122780 5.147429 30 C 4.237496 4.365211 3.842853 4.415302 4.689002 31 C 3.584147 3.090221 2.554048 3.111839 3.649202 32 H 3.129567 4.454425 5.178344 6.606801 7.553467 33 H 1.081597 2.861583 3.525889 4.817429 5.837214 34 H 4.281852 2.622212 1.931532 2.536923 3.106728 35 H 4.895388 2.768317 2.165949 1.093334 2.160867 36 H 8.138444 5.720347 5.872010 4.950009 5.679404 37 H 8.606572 6.502804 6.806536 6.303103 7.046355 38 H 10.092279 8.299508 8.558203 8.276054 8.865648 39 H 8.626638 7.271521 6.969364 7.084832 7.205646 40 H 6.838733 5.127683 4.648740 4.614754 4.772541 41 H 3.859499 3.810867 2.736483 3.877215 3.825180 42 H 5.346921 6.093339 5.429672 6.175237 6.117892 43 H 4.902173 5.042144 4.687621 5.084947 5.405955 44 H 2.748652 1.091606 2.187453 2.818657 4.240885 45 H 3.314486 1.091668 2.179276 2.761072 4.184079 46 H 5.981102 4.192750 2.765394 2.163005 1.091741 47 H 6.787358 4.713554 3.502545 2.171211 1.092239 48 H 5.787582 4.240501 2.809418 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224312 1.366844 0.000000 19 C 7.738445 6.610188 5.704016 0.000000 20 C 3.595350 2.535447 1.474388 4.229739 0.000000 21 C 4.715815 3.026318 2.502250 3.721979 1.400482 22 C 5.972770 4.403667 3.774442 2.455360 2.420821 23 C 6.316136 5.196860 4.265375 1.438658 2.791083 24 C 5.538798 4.937612 3.764482 2.456426 2.420365 25 C 4.154521 3.757122 2.486618 3.724068 1.399826 26 C 3.861388 6.237268 5.764050 10.336352 6.786027 27 C 4.890337 7.259066 6.597027 10.623145 7.434023 28 C 6.140720 8.543341 7.946926 11.972661 8.815749 29 C 6.575366 8.973367 8.566076 12.990137 9.583939 30 C 5.852803 8.173539 7.947320 12.764375 9.096516 31 C 4.503732 6.807725 6.584545 11.501017 7.754051 32 H 6.771837 7.996016 7.091458 8.940712 7.186828 33 H 5.693866 7.604662 7.196161 11.288452 8.065645 34 H 2.522483 4.278926 3.262427 7.142194 3.856190 35 H 2.120274 4.255643 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599950 2.934398 37 H 4.817350 2.737937 2.724184 4.589582 2.159709 38 H 6.862699 5.071779 4.650708 2.671082 3.405947 39 H 6.184734 5.877930 4.636271 2.673105 3.405342 40 H 3.772840 4.023315 2.683258 4.600322 2.149140 41 H 4.929961 7.191081 6.352627 9.895170 7.004769 42 H 7.641058 10.040346 9.644634 14.016561 10.657956 43 H 6.484415 8.709538 8.627258 13.634107 9.850249 44 H 3.351596 5.078081 4.946075 9.820975 6.065564 45 H 2.564224 3.917448 3.498394 8.054288 4.423323 46 H 2.756045 4.794577 4.179185 8.561100 5.074708 47 H 2.696662 4.495627 4.398067 9.428290 5.583278 48 H 3.437404 5.712071 5.401925 10.235684 6.524949 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043156 9.094178 9.062686 7.972192 6.755473 27 C 8.751700 9.673143 9.446138 8.242726 7.147627 28 C 10.133496 11.059483 10.815952 9.594865 8.519496 29 C 10.860030 11.885007 11.770830 10.608568 9.453306 30 C 10.304263 11.426021 11.472667 10.406433 9.166410 31 C 8.939902 10.082313 10.183429 9.165278 7.896535 32 H 7.977263 8.427357 8.140746 7.360389 6.849419 33 H 9.076969 10.046649 10.108107 9.211343 8.149031 34 H 5.175498 6.058436 5.889986 4.774816 3.598522 35 H 6.796183 8.068378 8.396181 7.547224 6.170883 36 H 2.926059 4.245388 5.259623 5.274990 4.279015 37 H 1.084880 2.136479 3.387538 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153875 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146625 1.083824 41 H 8.344023 9.150905 8.790047 7.531598 6.537554 42 H 11.939710 12.955281 12.815464 11.634125 10.498768 43 H 11.007162 12.180924 12.313811 11.297223 10.025333 44 H 7.008883 8.169806 8.492935 7.736998 6.502724 45 H 5.355560 6.449319 6.740515 6.029438 4.845747 46 H 6.432131 7.417500 7.287109 6.130090 4.898549 47 H 6.784381 7.936853 8.077417 7.109327 5.797386 48 H 7.829517 8.930536 8.921479 7.809956 6.527719 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720080 2.392786 1.384552 32 H 5.555746 5.486396 6.282344 7.062384 7.116571 33 H 3.026044 3.484168 3.852110 3.854870 3.435936 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739863 4.020293 4.968301 5.018283 4.062165 36 H 7.288107 8.332776 9.610358 10.006591 9.160143 37 H 8.325684 9.172521 10.535552 11.145363 10.466035 38 H 10.066700 10.690395 12.076592 12.870363 12.364794 39 H 8.213301 8.302485 9.607647 10.716260 10.653866 40 H 5.948243 6.225180 7.578006 8.564221 8.370363 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167262 1.083660 44 H 2.734895 3.973919 4.898683 4.949044 4.018689 45 H 3.456500 4.470858 5.686999 6.109060 5.412058 46 H 3.350404 3.701931 4.812333 5.528522 5.299712 47 H 4.010671 4.736860 5.666156 6.000055 5.444450 48 H 2.669740 3.181401 3.947202 4.292499 3.923325 31 32 33 34 35 31 C 0.000000 32 H 6.411519 0.000000 33 H 2.987885 4.162496 0.000000 34 H 4.436405 4.881000 4.865421 0.000000 35 H 2.792147 7.124605 4.746485 3.537610 0.000000 36 H 7.798881 8.815372 8.533813 5.318136 5.198804 37 H 9.084027 8.440387 9.244427 5.702667 6.800867 38 H 11.008015 9.191794 10.887697 7.081053 8.937799 39 H 9.484300 7.399941 9.494014 5.053177 8.091929 40 H 7.156036 6.464259 7.559763 2.810623 5.629120 41 H 3.371464 5.128719 4.055822 3.180202 4.515087 42 H 3.388367 7.825325 4.616201 6.935453 6.025876 43 H 2.133800 7.914524 3.969331 6.558044 4.529356 44 H 2.787703 5.163011 2.714177 3.617898 2.592944 45 H 4.094696 4.590178 3.807005 2.510077 3.091222 46 H 4.293689 7.291099 6.156135 2.657900 3.062330 47 H 4.447394 8.528186 6.766055 3.933990 2.517888 48 H 3.119824 7.773008 5.643939 3.751419 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309975 0.000000 38 H 4.712106 2.466654 0.000000 39 H 6.289118 4.958116 4.298251 0.000000 40 H 4.746970 4.295628 4.958571 2.481847 0.000000 41 H 8.267800 8.877812 10.191177 7.486526 5.567727 42 H 11.068912 12.228499 13.944771 11.703288 9.590533 43 H 9.643804 11.082693 13.086124 11.599333 9.274036 44 H 5.965980 7.004290 8.971517 8.267264 6.075425 45 H 4.824975 5.459878 7.269893 6.604397 4.538231 46 H 5.807191 6.867848 8.445873 6.358117 4.011329 47 H 5.388598 6.974396 8.872171 7.525461 5.128683 48 H 6.710526 8.108406 9.923094 8.076554 5.683606 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957130 2.531499 0.000000 44 H 4.466636 5.945768 4.491576 0.000000 45 H 4.550929 7.164023 6.059300 1.779292 0.000000 46 H 3.530805 6.493107 6.136220 4.755736 4.369443 47 H 4.902374 6.922404 6.029083 4.927148 4.844576 48 H 3.520048 5.196630 4.635355 4.446890 4.747880 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367503 0.0722976 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216526106 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000028 0.000007 -0.000012 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2399 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3497. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2365 54. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000094 -0.000004146 -0.000002010 2 9 -0.000001139 -0.000001884 -0.000000544 3 9 0.000001865 0.000004393 0.000001589 4 8 0.000000716 0.000001467 0.000000438 5 7 -0.000002563 0.000000670 0.000001527 6 7 -0.000003294 0.000002532 0.000001782 7 7 -0.000004130 0.000003256 0.000002823 8 7 0.000000673 -0.000001215 -0.000001068 9 7 0.000001183 0.000001579 0.000000342 10 6 -0.000003628 0.000002900 0.000002951 11 6 -0.000003180 0.000002103 0.000001872 12 6 -0.000002334 -0.000000171 0.000000547 13 6 0.000000389 -0.000000035 -0.000000278 14 6 0.000000460 -0.000001791 -0.000001039 15 6 0.000003059 -0.000001176 -0.000001548 16 6 0.000000904 -0.000002349 -0.000001358 17 6 0.000000001 -0.000003986 -0.000002067 18 6 0.000000455 -0.000002216 -0.000001067 19 6 0.000001137 0.000000898 0.000000244 20 6 0.000000680 -0.000001457 -0.000001011 21 6 -0.000000131 -0.000002281 -0.000000918 22 6 -0.000000120 -0.000001432 -0.000000720 23 6 0.000000925 0.000000107 -0.000000445 24 6 0.000001756 0.000000885 0.000000049 25 6 0.000001381 0.000000230 -0.000000355 26 6 0.000000123 0.000000605 0.000000387 27 6 0.000000880 0.000002332 0.000000771 28 6 0.000001473 0.000002677 0.000001013 29 6 0.000000469 0.000001918 0.000000834 30 6 -0.000000269 0.000000314 0.000000133 31 6 -0.000000321 -0.000000393 0.000000153 32 1 -0.000004074 0.000004269 0.000003303 33 1 -0.000003621 0.000001186 0.000001679 34 1 0.000000698 0.000000814 0.000000290 35 1 0.000000306 -0.000002472 -0.000001295 36 1 -0.000000297 -0.000004889 -0.000002340 37 1 -0.000000914 -0.000003506 -0.000001400 38 1 -0.000000609 -0.000002106 -0.000000844 39 1 0.000002339 0.000002184 0.000000302 40 1 0.000002093 0.000000760 -0.000000256 41 1 0.000001540 0.000003014 0.000001019 42 1 0.000000730 0.000002367 0.000000892 43 1 -0.000000695 -0.000000525 -0.000000086 44 1 -0.000002631 -0.000001268 0.000000245 45 1 -0.000002087 -0.000000950 0.000000154 46 1 0.000003336 -0.000000196 -0.000001186 47 1 0.000003475 -0.000002279 -0.000002194 48 1 0.000003088 -0.000000739 -0.000001310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004889 RMS 0.000001856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000082 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 61 DE= 3.87D-11 DEPred=-3.83D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00157 0.00265 0.00370 0.00391 0.00687 Eigenvalues --- 0.00900 0.00998 0.01231 0.01360 0.01617 Eigenvalues --- 0.01680 0.01804 0.01888 0.02080 0.02102 Eigenvalues --- 0.02150 0.02161 0.02186 0.02194 0.02200 Eigenvalues --- 0.02209 0.02218 0.02221 0.02234 0.02240 Eigenvalues --- 0.02249 0.02264 0.02268 0.02298 0.02399 Eigenvalues --- 0.02486 0.02584 0.03274 0.03727 0.04520 Eigenvalues --- 0.04872 0.04961 0.05391 0.05562 0.05669 Eigenvalues --- 0.05699 0.05905 0.06528 0.06804 0.07519 Eigenvalues --- 0.07982 0.08254 0.08559 0.09443 0.12727 Eigenvalues --- 0.14922 0.15272 0.15850 0.15943 0.15985 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16021 0.16027 0.16106 0.16791 0.17502 Eigenvalues --- 0.18834 0.19828 0.21354 0.21925 0.22024 Eigenvalues --- 0.22854 0.22960 0.23175 0.23744 0.24139 Eigenvalues --- 0.24602 0.24642 0.24711 0.24941 0.24990 Eigenvalues --- 0.25123 0.25459 0.25931 0.26279 0.27887 Eigenvalues --- 0.28983 0.29103 0.29534 0.30725 0.31583 Eigenvalues --- 0.33228 0.33539 0.34224 0.34532 0.34592 Eigenvalues --- 0.34655 0.34729 0.35002 0.35389 0.35471 Eigenvalues --- 0.35489 0.35530 0.35544 0.35581 0.35678 Eigenvalues --- 0.35785 0.35902 0.36240 0.36308 0.37248 Eigenvalues --- 0.38689 0.39021 0.40192 0.42296 0.42527 Eigenvalues --- 0.42945 0.43616 0.45805 0.46001 0.46554 Eigenvalues --- 0.46724 0.46964 0.47223 0.47436 0.47743 Eigenvalues --- 0.48093 0.48441 0.50200 0.50417 0.52568 Eigenvalues --- 0.53086 0.53811 0.54134 0.56403 0.60121 Eigenvalues --- 0.64823 0.68915 1.29837 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.24395184D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57486071D-03 Quartic linear search produced a step of -0.75782. Iteration 1 RMS(Cart)= 0.00003323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 -0.00000 2.49305 R11 2.56919 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49148 0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58296 0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 -0.00000 0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 -0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 0.00000 2.61642 R51 2.04782 0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 0.00000 -0.00000 1.56156 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.963585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963352 7.933982 6.651632 2 9 0 -2.033482 10.791895 2.892942 3 9 0 2.330431 9.570820 -0.073275 4 8 0 1.107538 8.410829 4.416121 5 7 0 1.139990 11.152618 5.064392 6 7 0 2.168748 10.875906 5.890118 7 7 0 2.738532 12.508532 4.434600 8 7 0 -0.478883 7.355812 6.488329 9 7 0 3.707014 4.241700 12.056722 10 6 0 3.100288 11.713512 5.476463 11 6 0 1.500078 12.121392 4.200887 12 6 0 -0.086698 10.387075 5.130332 13 6 0 -0.047050 9.169784 4.171169 14 6 0 -1.327774 8.298334 4.357735 15 6 0 -1.293613 7.068917 3.440051 16 6 0 -1.457888 7.852541 5.790803 17 6 0 -2.195276 7.250124 8.027584 18 6 0 -0.874477 7.014114 7.766718 19 6 0 2.936084 4.714012 11.333924 20 6 0 0.108861 6.431825 8.698278 21 6 0 -0.140713 6.388290 10.075656 22 6 0 0.780882 5.823548 10.942997 23 6 0 1.975861 5.299566 10.436798 24 6 0 2.241287 5.346992 9.064426 25 6 0 1.310567 5.910795 8.204373 26 6 0 0.048635 9.668731 2.734308 27 6 0 1.163735 9.371494 1.952152 28 6 0 1.248235 9.869675 0.660842 29 6 0 0.260975 10.664951 0.101225 30 6 0 -0.856144 10.968324 0.872966 31 6 0 -0.940070 10.468428 2.161393 32 1 0 4.072587 11.757355 5.945554 33 1 0 0.833767 12.504635 3.439962 34 1 0 1.010896 8.011551 5.298138 35 1 0 -2.196968 8.913811 4.110618 36 1 0 -2.752099 7.042082 8.928917 37 1 0 -1.053388 6.815278 10.477740 38 1 0 0.587735 5.792815 12.009293 39 1 0 3.170514 4.941075 8.680817 40 1 0 1.505602 5.946005 7.138823 41 1 0 1.961098 8.762102 2.357479 42 1 0 0.371486 11.034079 -0.911209 43 1 0 -1.661408 11.585878 0.492836 44 1 0 -0.929915 11.037468 4.890380 45 1 0 -0.180552 10.044663 6.162651 46 1 0 -0.400363 6.477148 3.649367 47 1 0 -2.176677 6.447448 3.604247 48 1 0 -1.273994 7.375096 2.391689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812491 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668730 4.225583 4.795385 0.000000 5 N 5.451271 3.862155 5.505893 2.817573 0.000000 6 N 5.964333 5.162253 6.106672 3.061934 1.347864 7 N 7.638928 5.300535 5.396076 4.410403 2.188717 8 N 2.556078 5.210590 7.473496 2.814931 4.366242 9 N 9.345680 12.642516 13.320335 9.083925 10.160860 10 C 7.241105 5.820615 5.998616 4.000387 2.080186 11 C 6.592629 3.995538 5.046124 3.737471 1.346784 12 C 4.075188 2.993285 5.795370 2.416991 1.447469 13 C 4.023024 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976826 5.885196 2.438607 3.838770 15 C 3.721642 3.835010 5.633531 2.918726 5.023695 16 C 1.736111 4.167579 7.189663 2.963587 4.262294 17 C 1.717803 6.239781 9.565123 5.029760 5.927391 18 C 2.540270 6.274441 8.847241 4.135904 5.337401 19 C 8.191179 11.527681 12.412880 8.053946 9.164531 20 C 3.985440 7.569793 9.577516 4.821896 6.046010 21 C 4.698978 8.635142 10.919517 6.138333 7.032196 22 C 6.073634 9.869575 11.738884 7.028574 7.942666 23 C 6.757474 10.156292 11.350372 6.832459 7.988719 24 C 6.293041 9.274041 10.067087 5.681481 7.135714 25 C 4.977015 7.951044 9.107983 4.543373 6.112714 26 C 5.237064 2.371049 3.619214 2.352039 2.970230 27 C 6.417508 3.622820 2.345904 2.645218 3.585946 28 C 7.574559 4.074608 1.341414 4.031147 4.587909 29 C 7.795019 3.615845 2.347386 4.941261 5.063943 30 C 6.858610 2.344686 3.605920 4.790696 4.646135 31 C 5.538892 1.354749 4.061480 3.675623 3.636230 32 H 8.038729 6.894537 6.636440 4.725454 3.121263 33 H 6.754540 3.384350 4.815611 4.217474 2.135532 34 H 4.199121 4.773209 5.746700 0.972994 3.152396 35 H 2.829163 2.244250 6.199513 3.356499 4.130040 36 H 2.454820 7.142163 10.642654 6.093898 6.854153 37 H 4.420245 8.619932 11.417844 6.630129 7.275147 38 H 6.774906 10.722381 12.778841 8.048631 8.790001 39 H 7.120350 9.737205 9.938531 5.872196 7.468923 40 H 4.915380 7.350869 8.113815 3.694174 5.616560 41 H 6.586027 4.512588 2.588241 2.256095 3.703534 42 H 8.827702 4.507116 2.584710 5.983616 6.025983 43 H 7.277511 2.555261 4.507296 5.756749 5.379095 44 H 4.107128 2.295196 6.117090 3.357882 2.080395 45 H 3.526762 3.831801 6.739165 2.716424 2.043910 46 H 4.207716 4.675072 5.557527 2.569201 5.122011 47 H 3.480689 4.404620 6.602548 3.911530 5.938933 48 H 4.616644 3.535901 4.887652 3.292835 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445095 6.412494 0.000000 9 N 9.187271 11.286063 7.630625 0.000000 10 C 1.319266 1.359560 5.729213 9.974763 0.000000 11 C 2.202693 1.318435 5.644415 11.343467 2.086656 12 C 2.429664 3.600910 3.344625 10.006636 3.469312 13 C 3.282591 4.356157 2.974257 10.028009 4.252068 14 C 4.606272 5.853761 2.479595 10.053843 5.702870 15 C 5.699468 6.843737 3.168294 10.355986 6.710112 16 C 4.722615 6.413072 1.300666 8.886851 5.981880 17 C 6.062983 8.056231 2.307917 7.753812 7.380587 18 C 5.262726 7.371938 1.381134 6.861521 6.567219 19 C 8.257891 10.411256 6.490062 1.157518 9.128517 20 C 5.646127 7.875309 2.466389 5.387253 6.872041 21 C 6.556755 8.807322 3.730868 4.830888 7.746913 22 C 7.279017 9.533134 4.876363 3.507831 8.363870 23 C 7.197574 9.411548 5.083731 2.596175 8.185839 24 C 6.375766 8.542260 4.250995 3.510536 7.358257 25 C 5.544779 7.731779 2.869671 4.834194 6.657035 26 C 3.988896 4.265093 4.440781 11.390514 4.584008 27 C 4.333692 4.299249 5.228582 11.614017 4.653607 28 C 5.404180 4.840020 6.577389 12.945492 5.479054 29 C 6.098802 5.321205 7.231382 14.002401 6.168822 30 C 5.859209 5.289535 6.687665 13.825566 6.115623 31 C 4.871774 4.781382 5.350088 12.581139 5.372561 32 H 2.098721 2.151035 6.354845 9.693559 1.080432 33 H 3.230820 2.148826 6.125844 12.279259 3.148068 34 H 3.145726 4.894207 2.016430 8.195077 4.254630 35 H 5.106458 6.114421 3.321549 10.946516 6.145306 36 H 6.938821 8.957008 3.349986 7.703599 8.245734 37 H 6.922221 9.127505 4.066649 5.637190 8.139933 38 H 8.110593 10.349047 5.836239 3.483978 9.167631 39 H 6.634286 8.688116 4.894492 3.489082 7.492577 40 H 5.128640 7.204145 2.519698 5.651248 6.210524 41 H 4.121993 4.353685 4.999508 10.842398 4.442593 42 H 7.036563 6.029477 8.306981 15.014307 6.979280 43 H 6.656185 5.978985 7.432210 14.713271 6.893952 44 H 3.259953 3.978602 4.038745 10.910547 4.128325 45 H 2.506881 4.192597 2.724882 9.139344 3.744306 46 H 5.565103 6.844476 2.972863 9.620363 6.558380 47 H 6.612047 7.847643 3.467788 10.532211 7.686545 48 H 6.028860 6.828325 4.173132 11.315541 6.889995 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823322 3.914571 2.549920 1.534528 0.000000 16 C 5.431435 2.956391 2.519685 1.506435 2.483362 17 C 7.213079 4.762419 4.813721 3.913962 4.678813 18 C 6.666179 4.352930 4.273117 3.670949 4.347267 19 C 10.383237 8.933388 8.947517 8.927209 9.260083 20 C 7.384658 5.330337 5.292962 4.938430 5.479213 21 C 8.370995 6.359987 6.527515 6.144265 6.769319 22 C 9.253979 7.440804 7.598713 7.344159 7.883443 23 C 9.254742 7.635148 7.637334 7.540664 7.923037 24 C 8.372329 6.804341 6.617718 6.603147 6.862517 25 C 7.391571 5.607063 5.360118 5.240020 5.551735 26 C 3.205165 2.505047 1.524031 2.531403 3.009773 27 C 3.568175 3.563119 2.535887 3.625758 3.681612 28 C 4.203042 4.693195 3.806574 4.771996 4.693532 29 C 4.523696 5.048763 4.346820 5.122780 5.147423 30 C 4.237499 4.365210 3.842853 4.415302 4.688995 31 C 3.584152 3.090219 2.554047 3.111838 3.649196 32 H 3.129567 4.454426 5.178357 6.606806 7.553482 33 H 1.081597 2.861585 3.525866 4.817420 5.837189 34 H 4.281828 2.622211 1.931532 2.536923 3.106735 35 H 4.895392 2.768314 2.165949 1.093334 2.160867 36 H 8.138468 5.720366 5.872016 4.950008 5.679397 37 H 8.606621 6.502846 6.806560 6.303111 7.046354 38 H 10.092297 8.299530 8.558217 8.276059 8.865654 39 H 8.626533 7.271471 6.969334 7.084829 7.205675 40 H 6.838633 5.127627 4.648705 4.614750 4.772573 41 H 3.859471 3.810869 2.736482 3.877213 3.825177 42 H 5.346915 6.093338 5.429672 6.175238 6.117886 43 H 4.902184 5.042142 4.687621 5.084948 5.405949 44 H 2.748664 1.091605 2.187455 2.818663 4.240888 45 H 3.314489 1.091668 2.179274 2.761069 4.184079 46 H 5.981081 4.192752 2.765392 2.163005 1.091741 47 H 6.787351 4.713555 3.502545 2.171211 1.092239 48 H 5.787573 4.240502 2.809421 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438658 2.791084 24 C 5.538798 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237272 5.764050 10.336343 6.786024 27 C 4.890335 7.259067 6.597025 10.623136 7.434019 28 C 6.140719 8.543343 7.946924 11.972651 8.815745 29 C 6.575367 8.973371 8.566076 12.990128 9.583935 30 C 5.852805 8.173545 7.947322 12.764367 9.096514 31 C 4.503734 6.807732 6.584547 11.501008 7.754049 32 H 6.771830 7.996005 7.091432 8.940629 7.186785 33 H 5.693867 7.604687 7.196161 11.288410 8.065631 34 H 2.522479 4.278924 3.262423 7.142187 3.856184 35 H 2.120273 4.255641 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737930 2.724185 4.589581 2.159709 38 H 6.862701 5.071776 4.650708 2.671082 3.405947 39 H 6.184732 5.877935 4.636272 2.673106 3.405342 40 H 3.772838 4.023322 2.683260 4.600321 2.149140 41 H 4.929958 7.191079 6.352623 9.895161 7.004764 42 H 7.641058 10.040349 9.644634 14.016551 10.657953 43 H 6.484418 8.709547 8.627262 13.634099 9.850248 44 H 3.351609 5.078107 4.946086 9.820963 6.065566 45 H 2.564226 3.917465 3.498398 8.054273 4.423320 46 H 2.756050 4.794578 4.179198 8.561130 5.074728 47 H 2.696659 4.495613 4.398068 9.428310 5.583286 48 H 3.437404 5.712065 5.401931 10.235707 6.524961 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043166 9.094185 9.062679 7.972173 6.755454 27 C 8.751709 9.673149 9.446130 8.242705 7.147605 28 C 10.133505 11.059488 10.815944 9.594844 8.519476 29 C 10.860039 11.885012 11.770822 10.608548 9.453287 30 C 10.304273 11.426027 11.472661 10.406415 9.166393 31 C 8.939913 10.082319 10.183423 9.165261 7.896517 32 H 7.977248 8.427326 8.140673 7.360284 6.849326 33 H 9.076988 10.046654 10.108072 9.211274 8.148968 34 H 5.175506 6.058441 5.889978 4.774795 3.598497 35 H 6.796184 8.068378 8.396179 7.547220 6.170878 36 H 2.926053 4.245385 5.259626 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344031 9.150910 8.790038 7.531575 6.537531 42 H 11.939720 12.955287 12.815456 11.634106 10.498750 43 H 11.007173 12.180931 12.313805 11.297206 10.025317 44 H 7.008907 8.169820 8.492927 7.736970 6.502698 45 H 5.355581 6.449331 6.740503 6.029404 4.845712 46 H 6.432145 7.417518 7.287136 6.130125 4.898583 47 H 6.784377 7.936854 8.077434 7.109357 5.797415 48 H 7.829524 8.930548 8.921499 7.809982 6.527743 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555776 5.486439 6.282394 7.062430 7.116608 33 H 3.026010 3.484112 3.852052 3.854828 3.435916 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968305 5.018287 4.062169 36 H 7.288111 8.332777 9.610360 10.006595 9.160151 37 H 8.325706 9.172542 10.535573 11.145385 10.466058 38 H 10.066713 10.690408 12.076605 12.870376 12.364808 39 H 8.213271 8.302452 9.607614 10.716229 10.653836 40 H 5.948209 6.225144 7.577972 8.564189 8.370334 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734895 3.973919 4.898680 4.949040 4.018686 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350393 3.701916 4.812318 5.528506 5.299698 47 H 4.010669 4.736857 5.666153 6.000054 5.444449 48 H 2.669737 3.181403 3.947202 4.292494 3.923316 31 32 33 34 35 31 C 0.000000 32 H 6.411547 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.880998 4.865388 0.000000 35 H 2.792150 7.124609 4.746488 3.537608 0.000000 36 H 7.798889 8.815361 8.533847 5.318135 5.198803 37 H 9.084050 8.440406 9.244483 5.702685 6.800872 38 H 11.008028 9.191782 10.887723 7.081064 8.937800 39 H 9.484271 7.399801 9.493913 5.053146 8.091923 40 H 7.156006 6.464139 7.559667 2.810576 5.629114 41 H 3.371464 5.128763 4.055761 3.180202 4.515089 42 H 3.388367 7.825374 4.616160 6.935453 6.025881 43 H 2.133801 7.914558 3.969328 6.558044 4.529360 44 H 2.787702 5.163009 2.714197 3.617899 2.592947 45 H 4.094693 4.590168 3.807013 2.510075 3.091213 46 H 4.293677 7.291114 6.156097 2.657910 3.062330 47 H 4.447393 8.528196 6.766038 3.933993 2.517890 48 H 3.119815 7.773036 5.643909 3.751432 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309959 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877832 10.191189 7.486490 5.567687 42 H 11.068916 12.228521 13.944784 11.703256 9.590503 43 H 9.643814 11.082717 13.086138 11.599305 9.274010 44 H 5.966007 7.004336 8.971543 8.267220 6.075379 45 H 4.824994 5.459923 7.269918 6.604347 4.538174 46 H 5.807190 6.867856 8.445887 6.358157 4.011374 47 H 5.388581 6.974380 8.872165 7.525501 5.128728 48 H 6.710517 8.108408 9.923102 8.076585 5.683638 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945763 4.491573 0.000000 45 H 4.550930 7.164021 6.059297 1.779292 0.000000 46 H 3.530792 6.493091 6.136207 4.755739 4.369447 47 H 4.902370 6.922403 6.029083 4.927153 4.844574 48 H 3.520054 5.196624 4.635344 4.446889 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219644077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= 0.000014 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000005 -0.000011 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1278 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2215 1141. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000075 -0.000004200 -0.000002111 2 9 -0.000001175 -0.000001862 -0.000000542 3 9 0.000001967 0.000004371 0.000001547 4 8 0.000000749 0.000001283 0.000000373 5 7 -0.000002923 0.000001188 0.000001394 6 7 -0.000002954 0.000001922 0.000001897 7 7 -0.000004167 0.000003203 0.000002865 8 7 0.000000773 -0.000001366 -0.000000891 9 7 0.000001200 0.000001525 0.000000371 10 6 -0.000003726 0.000003271 0.000002739 11 6 -0.000003434 0.000001809 0.000001963 12 6 -0.000001972 -0.000000423 0.000000453 13 6 0.000000003 -0.000000002 0.000000028 14 6 0.000000856 -0.000001596 -0.000001052 15 6 0.000002890 -0.000001182 -0.000001479 16 6 0.000000523 -0.000002189 -0.000001322 17 6 0.000000014 -0.000003920 -0.000001959 18 6 0.000000448 -0.000002262 -0.000001174 19 6 0.000001138 0.000000909 0.000000184 20 6 0.000000599 -0.000001447 -0.000000902 21 6 -0.000000122 -0.000002158 -0.000001067 22 6 -0.000000036 -0.000001451 -0.000000734 23 6 0.000000891 0.000000110 -0.000000243 24 6 0.000001624 0.000000918 -0.000000104 25 6 0.000001437 0.000000085 -0.000000373 26 6 0.000000251 0.000000677 0.000000273 27 6 0.000001033 0.000002269 0.000000804 28 6 0.000001210 0.000002806 0.000001017 29 6 0.000000579 0.000001864 0.000000729 30 6 -0.000000245 0.000000260 0.000000197 31 6 -0.000000380 -0.000000299 -0.000000003 32 1 -0.000004081 0.000004224 0.000003359 33 1 -0.000003496 0.000001311 0.000001765 34 1 0.000000700 0.000000870 0.000000241 35 1 0.000000304 -0.000002494 -0.000001336 36 1 -0.000000263 -0.000004895 -0.000002330 37 1 -0.000000879 -0.000003431 -0.000001417 38 1 -0.000000572 -0.000002074 -0.000000833 39 1 0.000002342 0.000002125 0.000000332 40 1 0.000002053 0.000000753 -0.000000264 41 1 0.000001522 0.000003054 0.000001030 42 1 0.000000733 0.000002358 0.000000932 43 1 -0.000000730 -0.000000548 -0.000000046 44 1 -0.000002629 -0.000001298 0.000000129 45 1 -0.000002208 -0.000000810 0.000000280 46 1 0.000003435 -0.000000209 -0.000001164 47 1 0.000003505 -0.000002269 -0.000002218 48 1 0.000003137 -0.000000777 -0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004895 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000060 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 19 62 DE= -2.55D-11 DEPred=-3.96D-11 R= 6.42D-01 Trust test= 6.42D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00157 0.00254 0.00329 0.00388 0.00685 Eigenvalues --- 0.00879 0.00992 0.01213 0.01353 0.01615 Eigenvalues --- 0.01695 0.01811 0.01914 0.02089 0.02102 Eigenvalues --- 0.02151 0.02161 0.02188 0.02194 0.02201 Eigenvalues --- 0.02209 0.02216 0.02222 0.02234 0.02242 Eigenvalues --- 0.02250 0.02264 0.02267 0.02297 0.02419 Eigenvalues --- 0.02487 0.02629 0.03267 0.03685 0.04554 Eigenvalues --- 0.04846 0.05032 0.05421 0.05554 0.05642 Eigenvalues --- 0.05670 0.05885 0.06536 0.06951 0.07258 Eigenvalues --- 0.08029 0.08257 0.08579 0.09521 0.12698 Eigenvalues --- 0.14648 0.15304 0.15854 0.15933 0.15984 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16018 Eigenvalues --- 0.16020 0.16026 0.16138 0.16796 0.17357 Eigenvalues --- 0.18818 0.19832 0.21249 0.21929 0.22020 Eigenvalues --- 0.22799 0.22933 0.23240 0.23732 0.24171 Eigenvalues --- 0.24594 0.24649 0.24794 0.24946 0.24993 Eigenvalues --- 0.25112 0.25488 0.25944 0.26403 0.27917 Eigenvalues --- 0.28954 0.29095 0.29542 0.30685 0.31742 Eigenvalues --- 0.33213 0.33704 0.34255 0.34563 0.34619 Eigenvalues --- 0.34653 0.34729 0.34998 0.35391 0.35483 Eigenvalues --- 0.35489 0.35534 0.35543 0.35578 0.35678 Eigenvalues --- 0.35774 0.35905 0.36238 0.36304 0.37466 Eigenvalues --- 0.38784 0.39024 0.40313 0.42312 0.42538 Eigenvalues --- 0.43009 0.43573 0.45806 0.46057 0.46537 Eigenvalues --- 0.46868 0.47025 0.47262 0.47590 0.47750 Eigenvalues --- 0.48075 0.49129 0.50131 0.50461 0.52416 Eigenvalues --- 0.53108 0.53846 0.54190 0.56344 0.60052 Eigenvalues --- 0.64788 0.68228 1.29859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.07008681D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39600 0.60400 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 -0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 -0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 -0.00000 0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 0.00000 2.06295 R21 2.94851 0.00000 -0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 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0.00000 -0.00031 D98 -3.13493 0.00000 -0.00000 0.00000 0.00000 -3.13493 D99 3.13849 -0.00000 -0.00000 0.00000 -0.00000 3.13849 D100 0.00387 0.00000 -0.00000 0.00000 -0.00000 0.00387 D101 -3.10764 -0.00000 -0.00000 0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 -0.00000 0.00000 -0.00000 0.02451 D103 -0.00061 0.00000 -0.00000 0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 0.00000 0.00000 -0.00000 0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 -0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 -0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 -0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 -0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13848 D117 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 -0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 -0.00000 0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.995932D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963335 7.934031 6.651651 2 9 0 -2.033489 10.791877 2.892929 3 9 0 2.330447 9.570824 -0.073265 4 8 0 1.107546 8.410846 4.416132 5 7 0 1.139974 11.152640 5.064385 6 7 0 2.168732 10.875946 5.890117 7 7 0 2.738506 12.508564 4.434586 8 7 0 -0.478879 7.355807 6.488331 9 7 0 3.706996 4.241633 12.056706 10 6 0 3.100265 11.713558 5.476458 11 6 0 1.500056 12.121410 4.200871 12 6 0 -0.086708 10.387087 5.130327 13 6 0 -0.047047 9.169791 4.171171 14 6 0 -1.327765 8.298332 4.357738 15 6 0 -1.293590 7.068908 3.440064 16 6 0 -1.457881 7.852550 5.790809 17 6 0 -2.195262 7.250166 8.027601 18 6 0 -0.874470 7.014127 7.766727 19 6 0 2.936070 4.713959 11.333912 20 6 0 0.108863 6.431822 8.698282 21 6 0 -0.140700 6.388300 10.075661 22 6 0 0.780890 5.823542 10.942998 23 6 0 1.975853 5.299530 10.436791 24 6 0 2.241268 5.346943 9.064417 25 6 0 1.310554 5.910763 8.204369 26 6 0 0.048638 9.668730 2.734308 27 6 0 1.163745 9.371499 1.952158 28 6 0 1.248245 9.869674 0.660846 29 6 0 0.260980 10.664937 0.101220 30 6 0 -0.856145 10.968305 0.872956 31 6 0 -0.940071 10.468415 2.161386 32 1 0 4.072562 11.757415 5.945553 33 1 0 0.833745 12.504639 3.439940 34 1 0 1.010901 8.011564 5.298146 35 1 0 -2.196963 8.913801 4.110612 36 1 0 -2.752082 7.042142 8.928940 37 1 0 -1.053363 6.815309 10.477751 38 1 0 0.587752 5.792818 12.009296 39 1 0 3.170482 4.941004 8.680802 40 1 0 1.505579 5.945963 7.138817 41 1 0 1.961112 8.762117 2.357491 42 1 0 0.371491 11.034060 -0.911216 43 1 0 -1.661413 11.585849 0.492819 44 1 0 -0.929930 11.037471 4.890370 45 1 0 -0.180559 10.044680 6.162648 46 1 0 -0.400340 6.477145 3.649392 47 1 0 -2.176652 6.447436 3.604259 48 1 0 -1.273966 7.375079 2.391700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812472 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668722 4.225583 4.795385 0.000000 5 N 5.451239 3.862154 5.505889 2.817573 0.000000 6 N 5.964303 5.162253 6.106670 3.061938 1.347863 7 N 7.638895 5.300534 5.396068 4.410404 2.188717 8 N 2.556078 5.210595 7.473497 2.814936 4.366263 9 N 9.345680 12.642534 13.320336 9.083934 10.160914 10 C 7.241074 5.820614 5.998613 4.000391 2.080186 11 C 6.592596 3.995536 5.046115 3.737470 1.346784 12 C 4.075156 2.993286 5.795368 2.416991 1.447469 13 C 4.023011 2.865487 4.881449 1.403242 2.477608 14 C 2.840746 2.976824 5.885197 2.438608 3.838771 15 C 3.721662 3.835010 5.633535 2.918726 5.023696 16 C 1.736111 4.167575 7.189664 2.963587 4.262293 17 C 1.717803 6.239771 9.565121 5.029755 5.927373 18 C 2.540270 6.274442 8.847241 4.135904 5.337408 19 C 8.191180 11.527697 12.412881 8.053953 9.164582 20 C 3.985440 7.569800 9.577515 4.821899 6.046033 21 C 4.698979 8.635148 10.919512 6.138330 7.032209 22 C 6.073636 9.869585 11.738881 7.028573 7.942691 23 C 6.757474 10.156306 11.350373 6.832465 7.988763 24 C 6.293041 9.274056 10.067093 5.681495 7.135771 25 C 4.977014 7.951056 9.107988 4.543387 6.112763 26 C 5.237054 2.371049 3.619213 2.352038 2.970229 27 C 6.417502 3.622820 2.345904 2.645218 3.585943 28 C 7.574553 4.074608 1.341414 4.031146 4.587905 29 C 7.795011 3.615845 2.347386 4.941261 5.063940 30 C 6.858599 2.344686 3.605920 4.790696 4.646132 31 C 5.538879 1.354749 4.061481 3.675623 3.636228 32 H 8.038699 6.894536 6.636439 4.725460 3.121263 33 H 6.754507 3.384347 4.815599 4.217471 2.135532 34 H 4.199112 4.773209 5.746700 0.972994 3.152406 35 H 2.829160 2.244248 6.199513 3.356499 4.130040 36 H 2.454820 7.142151 10.642651 6.093892 6.854129 37 H 4.420247 8.619935 11.417836 6.630121 7.275143 38 H 6.774908 10.722390 12.778834 8.048627 8.790019 39 H 7.120350 9.737222 9.938540 5.872216 7.468993 40 H 4.915378 7.350881 8.113825 3.694198 5.616621 41 H 6.586023 4.512588 2.588242 2.256095 3.703531 42 H 8.827694 4.507116 2.584710 5.983616 6.025979 43 H 7.277498 2.555261 4.507296 5.756748 5.379093 44 H 4.107089 2.295197 6.117090 3.357882 2.080396 45 H 3.526727 3.831803 6.739163 2.716422 2.043910 46 H 4.207733 4.675075 5.557537 2.569204 5.122014 47 H 3.480723 4.404618 6.602551 3.911531 5.938933 48 H 4.616662 3.535904 4.887652 3.292830 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445119 6.412514 0.000000 9 N 9.187339 11.286134 7.630625 0.000000 10 C 1.319265 1.359560 5.729237 9.974840 0.000000 11 C 2.202693 1.318435 5.644433 11.343527 2.086656 12 C 2.429665 3.600910 3.344642 10.006674 3.469312 13 C 3.282593 4.356157 2.974264 10.028023 4.252070 14 C 4.606275 5.853762 2.479594 10.053841 5.702873 15 C 5.699471 6.843737 3.168279 10.355957 6.710114 16 C 4.722616 6.413071 1.300666 8.886851 5.981880 17 C 6.062967 8.056214 2.307917 7.753813 7.380570 18 C 5.262736 7.371947 1.381134 6.861522 6.567229 19 C 8.257954 10.411321 6.490062 1.157518 9.128588 20 C 5.646157 7.875336 2.466388 5.387253 6.872071 21 C 6.556770 8.807338 3.730868 4.830888 7.746929 22 C 7.279046 9.533164 4.876363 3.507831 8.363902 23 C 7.197629 9.411603 5.083731 2.596176 8.185900 24 C 6.375839 8.542330 4.250995 3.510536 7.358336 25 C 5.544842 7.731836 2.869670 4.834194 6.657101 26 C 3.988896 4.265090 4.440785 11.390524 4.584008 27 C 4.333691 4.299245 5.228584 11.614023 4.653605 28 C 5.404179 4.840014 6.577390 12.945498 5.479051 29 C 6.098800 5.321199 7.231384 14.002410 6.168819 30 C 5.859207 5.289530 6.687668 13.825579 6.115621 31 C 4.871773 4.781379 5.350092 12.581153 5.372560 32 H 2.098721 2.151035 6.354870 9.693647 1.080432 33 H 3.230820 2.148826 6.125858 12.279312 3.148068 34 H 3.145741 4.894218 2.016433 8.195086 4.254644 35 H 5.106461 6.114421 3.321551 10.946519 6.145307 36 H 6.938797 8.956983 3.349986 7.703601 8.245710 37 H 6.922215 9.127501 4.066650 5.637191 8.139927 38 H 8.110613 10.349069 5.836239 3.483979 9.167653 39 H 6.634378 8.688206 4.894491 3.489082 7.492678 40 H 5.128719 7.204215 2.519697 5.651248 6.210604 41 H 4.121993 4.353680 4.999510 10.842400 4.442592 42 H 7.036561 6.029471 8.306983 15.014314 6.979276 43 H 6.656184 5.978981 7.432213 14.713286 6.893950 44 H 3.259952 3.978603 4.038759 10.910585 4.128325 45 H 2.506879 4.192597 2.724904 9.139385 3.744305 46 H 5.565108 6.844479 2.972842 9.620325 6.558385 47 H 6.612051 7.847643 3.467772 10.532177 7.686549 48 H 6.028860 6.828322 4.173118 11.315511 6.889995 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332636 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823320 3.914571 2.549921 1.534528 0.000000 16 C 5.431432 2.956388 2.519683 1.506434 2.483362 17 C 7.213061 4.762402 4.813714 3.913961 4.678820 18 C 6.666186 4.352934 4.273118 3.670948 4.347260 19 C 10.383291 8.933423 8.947530 8.927207 9.260057 20 C 7.384681 5.330354 5.292968 4.938428 5.479197 21 C 8.371009 6.359996 6.527516 6.144265 6.769308 22 C 9.254005 7.440821 7.598717 7.344158 7.883427 23 C 9.254789 7.635179 7.637345 7.540662 7.923013 24 C 8.372387 6.804380 6.617734 6.603144 6.862487 25 C 7.391619 5.607098 5.360133 5.240017 5.551708 26 C 3.205161 2.505047 1.524031 2.531403 3.009774 27 C 3.568168 3.563118 2.535887 3.625759 3.681614 28 C 4.203035 4.693194 3.806573 4.771997 4.693535 29 C 4.523689 5.048762 4.346820 5.122780 5.147426 30 C 4.237494 4.365209 3.842852 4.415302 4.688997 31 C 3.584148 3.090219 2.554047 3.111838 3.649198 32 H 3.129567 4.454426 5.178359 6.606810 7.553486 33 H 1.081597 2.861585 3.525862 4.817416 5.837185 34 H 4.281835 2.622216 1.931533 2.536920 3.106727 35 H 4.895391 2.768315 2.165950 1.093334 2.160867 36 H 8.138444 5.720344 5.872007 4.950007 5.679407 37 H 8.606618 6.502843 6.806557 6.303111 7.046351 38 H 10.092317 8.299544 8.558219 8.276058 8.865640 39 H 8.626605 7.271518 6.969355 7.084826 7.205640 40 H 6.838691 5.127669 4.648725 4.614746 4.772539 41 H 3.859465 3.810867 2.736482 3.877215 3.825180 42 H 5.346907 6.093337 5.429671 6.175237 6.117889 43 H 4.902179 5.042143 4.687620 5.084947 5.405950 44 H 2.748666 1.091606 2.187455 2.818662 4.240888 45 H 3.314490 1.091668 2.179275 2.761071 4.184079 46 H 5.981083 4.192753 2.765395 2.163005 1.091741 47 H 6.787349 4.713556 3.502546 2.171211 1.092239 48 H 5.787569 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229740 0.000000 21 C 4.715819 3.026316 2.502251 3.721979 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937616 3.764482 2.456426 2.420365 25 C 4.154519 3.757126 2.486619 3.724069 1.399826 26 C 3.861387 6.237266 5.764050 10.336353 6.786028 27 C 4.890335 7.259063 6.597024 10.623141 7.434020 28 C 6.140719 8.543339 7.946924 11.972656 8.815746 29 C 6.575365 8.973366 8.566075 12.990135 9.583938 30 C 5.852802 8.173539 7.947322 12.764378 9.096518 31 C 4.503731 6.807724 6.584547 11.501021 7.754054 32 H 6.771832 7.995988 7.091444 8.940710 7.186818 33 H 5.693863 7.604670 7.196166 11.288458 8.065651 34 H 2.522476 4.278917 3.262421 7.142195 3.856187 35 H 2.120273 4.255641 4.327230 9.806261 5.702961 36 H 3.489925 1.079692 2.208382 6.599955 2.934400 37 H 4.817357 2.737932 2.724185 4.589581 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636271 2.673106 3.405342 40 H 3.772836 4.023321 2.683259 4.600322 2.149140 41 H 4.929959 7.191077 6.352623 9.895163 7.004764 42 H 7.641057 10.040345 9.644634 14.016558 10.657955 43 H 6.484416 8.709539 8.627262 13.634112 9.850253 44 H 3.351604 5.078086 4.946089 9.820998 6.065582 45 H 2.564225 3.917446 3.498404 8.054312 4.423341 46 H 2.756048 4.794583 4.179186 8.561093 5.074705 47 H 2.696661 4.495629 4.398063 9.428278 5.583269 48 H 3.437404 5.712072 5.401925 10.235678 6.524946 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043167 9.094188 9.062687 7.972185 6.755464 27 C 8.751706 9.673148 9.446134 8.242714 7.147614 28 C 10.133503 11.059487 10.815947 9.594852 8.519483 29 C 10.860039 11.885014 11.770828 10.608557 9.453295 30 C 10.304275 11.426032 11.472670 10.406426 9.166402 31 C 8.939916 10.082325 10.183433 9.165273 7.896527 32 H 7.977266 8.427361 8.140742 7.360373 6.849399 33 H 9.077001 10.046678 10.108112 9.211323 8.149008 34 H 5.175502 6.058440 5.889985 4.774809 3.598511 35 H 6.796189 8.068383 8.396182 7.547221 6.170879 36 H 2.926055 4.245387 5.259627 5.274998 4.279022 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083824 41 H 8.344026 9.150906 8.790040 7.531583 6.537539 42 H 11.939719 12.955288 12.815462 11.634114 10.498756 43 H 11.007177 12.180939 12.313816 11.297218 10.025327 44 H 7.008917 8.169839 8.492957 7.737006 6.502729 45 H 5.355593 6.449352 6.740538 6.029448 4.845751 46 H 6.432126 7.417492 7.287102 6.130085 4.898546 47 H 6.784368 7.936838 8.077406 7.109320 5.797382 48 H 7.829513 8.930531 8.921474 7.809952 6.527716 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555777 5.486439 6.282392 7.062428 7.116606 33 H 3.026002 3.484101 3.852040 3.854817 3.435907 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739865 4.020295 4.968304 5.018285 4.062167 36 H 7.288104 8.332772 9.610355 10.006589 9.160142 37 H 8.325703 9.172536 10.535567 11.145381 10.466058 38 H 10.066714 10.690405 12.076602 12.870376 12.364812 39 H 8.213287 8.302465 9.607625 10.716241 10.653851 40 H 5.948224 6.225157 7.577983 8.564199 8.370345 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734895 3.973919 4.898681 4.949041 4.018687 45 H 3.456499 4.470856 5.686997 6.109058 5.412056 46 H 3.350399 3.701925 4.812326 5.528514 5.299705 47 H 4.010669 4.736859 5.666155 6.000054 5.444448 48 H 2.669737 3.181403 3.947202 4.292496 3.923319 31 32 33 34 35 31 C 0.000000 32 H 6.411547 0.000000 33 H 2.987864 4.162497 0.000000 34 H 4.436404 4.881014 4.865392 0.000000 35 H 2.792148 7.124612 4.746484 3.537607 0.000000 36 H 7.798879 8.815336 8.533824 5.318128 5.198802 37 H 9.084050 8.440399 9.244482 5.702676 6.800878 38 H 11.008033 9.191806 10.887742 7.081060 8.937806 39 H 9.484287 7.399918 9.493974 5.053166 8.091923 40 H 7.156019 6.464228 7.559715 2.810602 5.629112 41 H 3.371465 5.128764 4.055752 3.180202 4.515089 42 H 3.388367 7.825371 4.616149 6.935453 6.025879 43 H 2.133801 7.914556 3.969321 6.558044 4.529358 44 H 2.787703 5.163008 2.714200 3.617903 2.592947 45 H 4.094693 4.590166 3.807014 2.510080 3.091217 46 H 4.293682 7.291121 6.156096 2.657900 3.062331 47 H 4.447391 8.528201 6.766033 3.933987 2.517888 48 H 3.119817 7.773036 5.643903 3.751421 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712101 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267795 8.877823 10.191182 7.486503 5.567702 42 H 11.068910 12.228517 13.944784 11.703268 9.590512 43 H 9.643804 11.082718 13.086145 11.599320 9.274020 44 H 5.965981 7.004335 8.971558 8.267264 6.075416 45 H 4.824970 5.459921 7.269933 6.604399 4.538221 46 H 5.807197 6.867844 8.445864 6.358111 4.011330 47 H 5.388601 6.974382 8.872153 7.525455 5.128685 48 H 6.710527 8.108405 9.923088 8.076548 5.683605 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945764 4.491575 0.000000 45 H 4.550928 7.164020 6.059298 1.779293 0.000000 46 H 3.530801 6.493099 6.136213 4.755740 4.369447 47 H 4.902374 6.922403 6.029081 4.927152 4.844576 48 H 3.520052 5.196627 4.635348 4.446890 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367501 0.0722976 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215542907 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000031 0.000013 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2743. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2211. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2345 1313. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000221 -0.000004438 -0.000002156 2 9 -0.000001169 -0.000001804 -0.000000496 3 9 0.000001954 0.000004322 0.000001537 4 8 0.000000690 0.000001182 0.000000491 5 7 -0.000002709 0.000001124 0.000001521 6 7 -0.000003073 0.000001923 0.000001898 7 7 -0.000004028 0.000003311 0.000002757 8 7 0.000000846 -0.000001218 -0.000000672 9 7 0.000001283 0.000001593 0.000000463 10 6 -0.000003809 0.000003127 0.000002748 11 6 -0.000003722 0.000001786 0.000001993 12 6 -0.000001871 -0.000000252 0.000000455 13 6 -0.000000071 -0.000000129 0.000000130 14 6 0.000000996 -0.000001372 -0.000001095 15 6 0.000002811 -0.000001200 -0.000001484 16 6 0.000000801 -0.000002244 -0.000001131 17 6 0.000000112 -0.000004020 -0.000001867 18 6 0.000000490 -0.000002200 -0.000001521 19 6 0.000001220 0.000000767 0.000000217 20 6 0.000000468 -0.000001450 -0.000000876 21 6 -0.000000225 -0.000002207 -0.000001128 22 6 -0.000000288 -0.000001403 -0.000000601 23 6 0.000000890 0.000000161 -0.000000225 24 6 0.000001701 0.000001032 -0.000000414 25 6 0.000001450 0.000000142 -0.000000436 26 6 0.000000233 0.000000698 0.000000217 27 6 0.000001049 0.000002201 0.000000791 28 6 0.000001202 0.000002861 0.000000905 29 6 0.000000574 0.000001868 0.000000774 30 6 -0.000000198 0.000000306 0.000000210 31 6 -0.000000400 -0.000000305 -0.000000173 32 1 -0.000004041 0.000004179 0.000003342 33 1 -0.000003471 0.000001387 0.000001772 34 1 0.000000710 0.000000867 0.000000139 35 1 0.000000314 -0.000002493 -0.000001325 36 1 -0.000000288 -0.000004916 -0.000002305 37 1 -0.000000894 -0.000003504 -0.000001432 38 1 -0.000000588 -0.000002124 -0.000000792 39 1 0.000002429 0.000002180 0.000000346 40 1 0.000002084 0.000000793 -0.000000206 41 1 0.000001485 0.000003009 0.000001015 42 1 0.000000746 0.000002371 0.000000940 43 1 -0.000000711 -0.000000517 -0.000000010 44 1 -0.000002624 -0.000001322 0.000000187 45 1 -0.000002273 -0.000000850 0.000000221 46 1 0.000003489 -0.000000204 -0.000001138 47 1 0.000003527 -0.000002255 -0.000002210 48 1 0.000003120 -0.000000760 -0.000001374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004916 RMS 0.000001856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000643 RMS 0.000000117 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 19 63 DE= 1.27D-11 DEPred=-3.00D-11 R=-4.25D-01 Trust test=-4.25D-01 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00195 0.00313 0.00359 0.00387 0.00694 Eigenvalues --- 0.00909 0.01015 0.01266 0.01530 0.01614 Eigenvalues --- 0.01685 0.01835 0.01906 0.02079 0.02101 Eigenvalues --- 0.02151 0.02161 0.02187 0.02195 0.02200 Eigenvalues --- 0.02209 0.02217 0.02222 0.02234 0.02240 Eigenvalues --- 0.02262 0.02266 0.02282 0.02300 0.02422 Eigenvalues --- 0.02484 0.02590 0.03258 0.03750 0.04441 Eigenvalues --- 0.04880 0.04929 0.05406 0.05566 0.05664 Eigenvalues --- 0.05686 0.05932 0.06521 0.06832 0.07613 Eigenvalues --- 0.08063 0.08250 0.08675 0.09408 0.12696 Eigenvalues --- 0.15191 0.15227 0.15848 0.15954 0.15984 Eigenvalues --- 0.15998 0.16000 0.16002 0.16006 0.16013 Eigenvalues --- 0.16023 0.16032 0.16090 0.16755 0.17527 Eigenvalues --- 0.18784 0.19978 0.21477 0.21978 0.22049 Eigenvalues --- 0.22842 0.22954 0.23098 0.23758 0.24046 Eigenvalues --- 0.24463 0.24614 0.24687 0.24964 0.24999 Eigenvalues --- 0.25150 0.25403 0.25926 0.26379 0.27927 Eigenvalues --- 0.29040 0.29104 0.29542 0.30705 0.31806 Eigenvalues --- 0.33244 0.33522 0.34260 0.34504 0.34622 Eigenvalues --- 0.34658 0.34738 0.34998 0.35389 0.35471 Eigenvalues --- 0.35497 0.35519 0.35543 0.35588 0.35677 Eigenvalues --- 0.35799 0.35948 0.36285 0.36515 0.37068 Eigenvalues --- 0.38447 0.38922 0.40161 0.42432 0.42541 Eigenvalues --- 0.42958 0.43717 0.45747 0.45830 0.46569 Eigenvalues --- 0.46612 0.46957 0.47166 0.47470 0.47754 Eigenvalues --- 0.48078 0.48236 0.50254 0.50311 0.52704 Eigenvalues --- 0.53125 0.53850 0.54170 0.56567 0.60229 Eigenvalues --- 0.64779 0.69604 1.29773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-3.04040089D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45989 0.54011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 -0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 -0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 -0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 -0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 0.00000 -0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 -0.00000 0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 -0.00000 -0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 -0.00000 0.00000 -0.00000 1.86501 A24 1.92153 0.00000 -0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 -0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 -0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 -0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 -0.00000 0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 -0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 -0.00000 0.00000 -0.00000 1.89472 A39 1.98745 0.00000 -0.00000 0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 -0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 -0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 -0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 -0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 -0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 0.00000 -0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 -0.00000 -0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 -0.00000 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2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 -0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 0.00000 -0.00000 0.00000 0.00000 2.06370 A76 2.09474 -0.00000 -0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A78 2.07846 0.00000 -0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 0.00000 0.00000 0.00000 0.00000 2.12511 A80 2.07961 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 -0.00000 -0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 0.00000 -0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 A85 3.14339 -0.00000 -0.00000 0.00000 -0.00000 3.14339 D1 -0.00089 -0.00000 0.00000 -0.00000 0.00000 -0.00089 D2 3.12151 -0.00000 -0.00000 -0.00000 -0.00000 3.12150 D3 0.00742 0.00000 -0.00000 0.00000 -0.00000 0.00742 D4 -3.11002 -0.00000 -0.00000 0.00000 -0.00000 -3.11002 D5 1.18028 0.00000 -0.00001 -0.00000 -0.00001 1.18027 D6 -0.94344 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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 0.000020 0.000004 NO Predicted change in Energy=-4.044968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963348 7.933992 6.651635 2 9 0 -2.033482 10.791891 2.892941 3 9 0 2.330435 9.570821 -0.073273 4 8 0 1.107542 8.410833 4.416124 5 7 0 1.139986 11.152626 5.064389 6 7 0 2.168749 10.875915 5.890109 7 7 0 2.738519 12.508550 4.434595 8 7 0 -0.478881 7.355812 6.488330 9 7 0 3.707006 4.241679 12.056720 10 6 0 3.100284 11.713527 5.476452 11 6 0 1.500065 12.121405 4.200886 12 6 0 -0.086699 10.387078 5.130331 13 6 0 -0.047047 9.169786 4.171170 14 6 0 -1.327770 8.298333 4.357736 15 6 0 -1.293604 7.068914 3.440055 16 6 0 -1.457885 7.852543 5.790805 17 6 0 -2.195273 7.250131 8.027587 18 6 0 -0.874475 7.014117 7.766720 19 6 0 2.936077 4.713995 11.333923 20 6 0 0.108861 6.431824 8.698280 21 6 0 -0.140709 6.388298 10.075658 22 6 0 0.780884 5.823551 10.942999 23 6 0 1.975856 5.299555 10.436797 24 6 0 2.241278 5.346972 9.064424 25 6 0 1.310561 5.910780 8.204372 26 6 0 0.048637 9.668731 2.734309 27 6 0 1.163739 9.371496 1.952153 28 6 0 1.248238 9.869675 0.660843 29 6 0 0.260976 10.664947 0.101224 30 6 0 -0.856145 10.968319 0.872965 31 6 0 -0.940069 10.468425 2.161393 32 1 0 4.072584 11.757372 5.945539 33 1 0 0.833748 12.504649 3.439966 34 1 0 1.010901 8.011555 5.298141 35 1 0 -2.196965 8.913808 4.110616 36 1 0 -2.752096 7.042091 8.928920 37 1 0 -1.053378 6.815296 10.477744 38 1 0 0.587741 5.792824 12.009296 39 1 0 3.170500 4.941045 8.680813 40 1 0 1.505591 5.945984 7.138822 41 1 0 1.961103 8.762107 2.357482 42 1 0 0.371487 11.034073 -0.911211 43 1 0 -1.661409 11.585870 0.492833 44 1 0 -0.929919 11.037467 4.890379 45 1 0 -0.180551 10.044667 6.162651 46 1 0 -0.400356 6.477146 3.649377 47 1 0 -2.176669 6.447446 3.604249 48 1 0 -1.273981 7.375090 2.391693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812486 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668729 4.225583 4.795386 0.000000 5 N 5.451266 3.862152 5.505893 2.817575 0.000000 6 N 5.964332 5.162250 6.106663 3.061931 1.347863 7 N 7.638922 5.300530 5.396078 4.410410 2.188717 8 N 2.556079 5.210590 7.473497 2.814932 4.366249 9 N 9.345680 12.642520 13.320339 9.083929 10.160879 10 C 7.241102 5.820610 5.998609 4.000388 2.080186 11 C 6.592621 3.995533 5.046130 3.737478 1.346784 12 C 4.075182 2.993285 5.795370 2.416992 1.447469 13 C 4.023021 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885196 2.438607 3.838771 15 C 3.721646 3.835011 5.633531 2.918725 5.023696 16 C 1.736111 4.167576 7.189663 2.963587 4.262295 17 C 1.717803 6.239778 9.565123 5.029759 5.927390 18 C 2.540270 6.274440 8.847242 4.135904 5.337406 19 C 8.191179 11.527685 12.412884 8.053949 9.164549 20 C 3.985440 7.569794 9.577517 4.821898 6.046019 21 C 4.698978 8.635141 10.919515 6.138331 7.032198 22 C 6.073635 9.869575 11.738884 7.028573 7.942673 23 C 6.757474 10.156295 11.350376 6.832462 7.988735 24 C 6.293040 9.274046 10.067093 5.681488 7.135737 25 C 4.977014 7.951048 9.107988 4.543380 6.112735 26 C 5.237062 2.371049 3.619214 2.352039 2.970228 27 C 6.417507 3.622820 2.345904 2.645219 3.585945 28 C 7.574557 4.074608 1.341414 4.031147 4.587908 29 C 7.795016 3.615845 2.347386 4.941261 5.063941 30 C 6.858606 2.344686 3.605920 4.790697 4.646132 31 C 5.538888 1.354749 4.061480 3.675623 3.636227 32 H 8.038728 6.894531 6.636429 4.725454 3.121263 33 H 6.754529 3.384345 4.815628 4.217484 2.135532 34 H 4.199121 4.773208 5.746701 0.972994 3.152400 35 H 2.829163 2.244249 6.199512 3.356499 4.130040 36 H 2.454820 7.142160 10.642654 6.093898 6.854151 37 H 4.420245 8.619927 11.417840 6.630125 7.275141 38 H 6.774907 10.722379 12.778839 8.048629 8.790005 39 H 7.120350 9.737212 9.938540 5.872206 7.468952 40 H 4.915378 7.350875 8.113823 3.694186 5.616588 41 H 6.586026 4.512588 2.588241 2.256096 3.703534 42 H 8.827699 4.507116 2.584710 5.983616 6.025981 43 H 7.277506 2.555261 4.507296 5.756749 5.379093 44 H 4.107118 2.295195 6.117091 3.357882 2.080395 45 H 3.526756 3.831802 6.739165 2.716423 2.043910 46 H 4.207717 4.675074 5.557533 2.569202 5.122013 47 H 3.480697 4.404619 6.602547 3.911530 5.938933 48 H 4.616648 3.535904 4.887648 3.292831 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445102 6.412503 0.000000 9 N 9.187296 11.286094 7.630625 0.000000 10 C 1.319266 1.359560 5.729222 9.974795 0.000000 11 C 2.202693 1.318435 5.644422 11.343491 2.086656 12 C 2.429664 3.600909 3.344629 10.006647 3.469312 13 C 3.282588 4.356159 2.974258 10.028013 4.252067 14 C 4.606272 5.853763 2.479595 10.053843 5.702870 15 C 5.699466 6.843739 3.168291 10.355978 6.710111 16 C 4.722617 6.413074 1.300666 8.886851 5.981882 17 C 6.062987 8.056231 2.307917 7.753811 7.380590 18 C 5.262734 7.371946 1.381134 6.861521 6.567228 19 C 8.257915 10.411284 6.490062 1.157518 9.128547 20 C 5.646141 7.875323 2.466388 5.387253 6.872057 21 C 6.556762 8.807329 3.730867 4.830888 7.746921 22 C 7.279029 9.533146 4.876362 3.507831 8.363885 23 C 7.197595 9.411573 5.083731 2.596176 8.185866 24 C 6.375794 8.542293 4.250996 3.510536 7.358292 25 C 5.544805 7.731808 2.869672 4.834194 6.657066 26 C 3.988889 4.265092 4.440782 11.390518 4.584003 27 C 4.333684 4.299251 5.228583 11.614021 4.653601 28 C 5.404172 4.840021 6.577389 12.945497 5.479047 29 C 6.098794 5.321202 7.231382 14.002406 6.168814 30 C 5.859202 5.289530 6.687665 13.825571 6.115616 31 C 4.871768 4.781378 5.350088 12.581143 5.372555 32 H 2.098720 2.151035 6.354855 9.693597 1.080432 33 H 3.230820 2.148826 6.125850 12.279280 3.148068 34 H 3.145726 4.894215 2.016432 8.195080 4.254634 35 H 5.106459 6.114420 3.321550 10.946517 6.145305 36 H 6.938825 8.957007 3.349986 7.703599 8.245737 37 H 6.922220 9.127501 4.066648 5.637191 8.139932 38 H 8.110602 10.349054 5.836238 3.483979 9.167641 39 H 6.634321 8.688159 4.894493 3.489082 7.492621 40 H 5.128673 7.204182 2.519699 5.651248 6.210561 41 H 4.121985 4.353690 4.999509 10.842401 4.442589 42 H 7.036556 6.029475 8.306981 15.014311 6.979272 43 H 6.656180 5.978979 7.432210 14.713276 6.893945 44 H 3.259954 3.978600 4.038746 10.910556 4.128325 45 H 2.506884 4.192597 2.724886 9.139355 3.744308 46 H 5.565101 6.844482 2.972857 9.620351 6.558381 47 H 6.612046 7.847645 3.467786 10.532203 7.686546 48 H 6.028854 6.828324 4.173128 11.315531 6.889990 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332641 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823325 3.914571 2.549920 1.534528 0.000000 16 C 5.431435 2.956390 2.519684 1.506435 2.483362 17 C 7.213076 4.762416 4.813720 3.913962 4.678813 18 C 6.666184 4.352931 4.273117 3.670948 4.347264 19 C 10.383259 8.933398 8.947521 8.927209 9.260076 20 C 7.384669 5.330341 5.292964 4.938429 5.479208 21 C 8.370998 6.359986 6.527513 6.144264 6.769316 22 C 9.253987 7.440806 7.598713 7.344158 7.883439 23 C 9.254761 7.635156 7.637337 7.540663 7.923030 24 C 8.372356 6.804354 6.617725 6.603147 6.862507 25 C 7.391595 5.607076 5.360125 5.240019 5.551726 26 C 3.205167 2.505047 1.524031 2.531403 3.009774 27 C 3.568180 3.563119 2.535887 3.625758 3.681612 28 C 4.203047 4.693196 3.806574 4.771996 4.693532 29 C 4.523697 5.048763 4.346820 5.122779 5.147423 30 C 4.237498 4.365210 3.842853 4.415301 4.688996 31 C 3.584150 3.090219 2.554047 3.111838 3.649197 32 H 3.129567 4.454426 5.178354 6.606807 7.553480 33 H 1.081597 2.861584 3.525872 4.817422 5.837195 34 H 4.281835 2.622211 1.931532 2.536924 3.106734 35 H 4.895391 2.768315 2.165950 1.093334 2.160867 36 H 8.138464 5.720363 5.872015 4.950008 5.679398 37 H 8.606614 6.502839 6.806555 6.303109 7.046353 38 H 10.092301 8.299530 8.558215 8.276058 8.865651 39 H 8.626568 7.271488 6.969343 7.084829 7.205664 40 H 6.838664 5.127645 4.648714 4.614750 4.772562 41 H 3.859479 3.810869 2.736482 3.877214 3.825178 42 H 5.346916 6.093338 5.429672 6.175237 6.117886 43 H 4.902180 5.042143 4.687620 5.084947 5.405949 44 H 2.748662 1.091605 2.187455 2.818661 4.240887 45 H 3.314489 1.091668 2.179275 2.761071 4.184079 46 H 5.981088 4.192753 2.765394 2.163005 1.091741 47 H 6.787353 4.713556 3.502545 2.171211 1.092239 48 H 5.787574 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486619 3.724069 1.399826 26 C 3.861388 6.237271 5.764050 10.336347 6.786025 27 C 4.890335 7.259066 6.597025 10.623140 7.434020 28 C 6.140719 8.543342 7.946925 11.972655 8.815746 29 C 6.575365 8.973369 8.566075 12.990132 9.583936 30 C 5.852803 8.173543 7.947321 12.764371 9.096515 31 C 4.503732 6.807730 6.584546 11.501012 7.754050 32 H 6.771833 7.996010 7.091443 8.940664 7.186803 33 H 5.693866 7.604682 7.196164 11.288429 8.065639 34 H 2.522480 4.278924 3.262424 7.142190 3.856186 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737933 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877933 4.636272 2.673106 3.405342 40 H 3.772838 4.023320 2.683260 4.600322 2.149140 41 H 4.929959 7.191080 6.352624 9.895165 7.004765 42 H 7.641057 10.040347 9.644634 14.016555 10.657954 43 H 6.484416 8.709544 8.627260 13.634103 9.850249 44 H 3.351605 5.078101 4.946085 9.820971 6.065569 45 H 2.564226 3.917463 3.498400 8.054284 4.423325 46 H 2.756048 4.794576 4.179192 8.561118 5.074719 47 H 2.696661 4.495617 4.398067 9.428303 5.583283 48 H 3.437404 5.712066 5.401928 10.235697 6.524956 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043165 9.094184 9.062682 7.972179 6.755459 27 C 8.751708 9.673149 9.446133 8.242711 7.147611 28 C 10.133504 11.059488 10.815947 9.594850 8.519481 29 C 10.860038 11.885012 11.770825 10.608554 9.453292 30 C 10.304271 11.426027 11.472664 10.406420 9.166397 31 C 8.939911 10.082319 10.183426 9.165266 7.896522 32 H 7.977260 8.427344 8.140704 7.360323 6.849360 33 H 9.076989 10.046660 10.108088 9.211298 8.148989 34 H 5.175504 6.058440 5.889981 4.774801 3.598504 35 H 6.796185 8.068379 8.396180 7.547221 6.170879 36 H 2.926055 4.245386 5.259625 5.274995 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344030 9.150909 8.790041 7.531582 6.537537 42 H 11.939718 12.955287 12.815459 11.634111 10.498754 43 H 11.007171 12.180931 12.313808 11.297211 10.025322 44 H 7.008905 8.169821 8.492934 7.736981 6.502708 45 H 5.355581 6.449334 6.740512 6.029418 4.845726 46 H 6.432138 7.417509 7.287124 6.130111 4.898570 47 H 6.784377 7.936852 8.077428 7.109347 5.797406 48 H 7.829521 8.930543 8.921491 7.809972 6.527733 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555769 5.486430 6.282384 7.062420 7.116599 33 H 3.026017 3.484125 3.852066 3.854837 3.435920 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968303 5.018285 4.062167 36 H 7.288110 8.332776 9.610359 10.006593 9.160148 37 H 8.325702 9.172538 10.535568 11.145380 10.466054 38 H 10.066711 10.690406 12.076604 12.870375 12.364806 39 H 8.213279 8.302461 9.607622 10.716237 10.653844 40 H 5.948218 6.225153 7.577981 8.564197 8.370341 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734895 3.973919 4.898682 4.949041 4.018687 45 H 3.456499 4.470858 5.686999 6.109059 5.412055 46 H 3.350397 3.701921 4.812323 5.528510 5.299702 47 H 4.010669 4.736857 5.666152 6.000051 5.444446 48 H 2.669736 3.181400 3.947199 4.292493 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411540 0.000000 33 H 2.987874 4.162497 0.000000 34 H 4.436404 4.881001 4.865397 0.000000 35 H 2.792148 7.124609 4.746486 3.537609 0.000000 36 H 7.798887 8.815367 8.533840 5.318135 5.198803 37 H 9.084046 8.440408 9.244474 5.702681 6.800872 38 H 11.008027 9.191796 10.887724 7.081062 8.937801 39 H 9.484279 7.399851 9.493945 5.053155 8.091924 40 H 7.156014 6.464179 7.559696 2.810589 5.629115 41 H 3.371464 5.128755 4.055777 3.180203 4.515088 42 H 3.388367 7.825363 4.616170 6.935453 6.025878 43 H 2.133801 7.914550 3.969327 6.558044 4.529358 44 H 2.787702 5.163009 2.714193 3.617899 2.592946 45 H 4.094693 4.590170 3.807011 2.510075 3.091216 46 H 4.293681 7.291114 6.156107 2.657909 3.062331 47 H 4.447391 8.528196 6.766041 3.933994 2.517889 48 H 3.119816 7.773029 5.643915 3.751428 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309963 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289125 4.958116 4.298251 0.000000 40 H 4.746978 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877828 10.191187 7.486500 5.567697 42 H 11.068914 12.228516 13.944783 11.703265 9.590510 43 H 9.643811 11.082712 13.086137 11.599313 9.274016 44 H 5.966001 7.004328 8.971541 8.267236 6.075394 45 H 4.824992 5.459916 7.269917 6.604365 4.538192 46 H 5.807187 6.867851 8.445880 6.358142 4.011358 47 H 5.388585 6.974384 8.872165 7.525488 5.128714 48 H 6.710518 8.108407 9.923098 8.076573 5.683626 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945765 4.491574 0.000000 45 H 4.550930 7.164021 6.059297 1.779292 0.000000 46 H 3.530797 6.493095 6.136211 4.755739 4.369447 47 H 4.902371 6.922400 6.029079 4.927151 4.844575 48 H 3.520050 5.196623 4.635346 4.446889 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216704720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000027 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2545. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3580 3414. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2545. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3023 2457. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000125 -0.000004302 -0.000002130 2 9 -0.000001173 -0.000001836 -0.000000564 3 9 0.000002015 0.000004358 0.000001493 4 8 0.000000746 0.000001251 0.000000386 5 7 -0.000002979 0.000001195 0.000001313 6 7 -0.000002906 0.000002029 0.000001970 7 7 -0.000004101 0.000003080 0.000002829 8 7 0.000000714 -0.000001342 -0.000000995 9 7 0.000001153 0.000001585 0.000000330 10 6 -0.000003690 0.000003307 0.000002814 11 6 -0.000003518 0.000001798 0.000002021 12 6 -0.000002061 -0.000000555 0.000000406 13 6 -0.000000092 0.000000194 -0.000000025 14 6 0.000000984 -0.000001561 -0.000000987 15 6 0.000002906 -0.000001159 -0.000001428 16 6 0.000000522 -0.000002234 -0.000001333 17 6 -0.000000023 -0.000003883 -0.000001916 18 6 0.000000418 -0.000002289 -0.000001126 19 6 0.000001192 0.000000849 0.000000232 20 6 0.000000644 -0.000001460 -0.000000888 21 6 -0.000000136 -0.000002253 -0.000001112 22 6 0.000000052 -0.000001490 -0.000000764 23 6 0.000000823 0.000000165 -0.000000274 24 6 0.000001620 0.000000929 -0.000000012 25 6 0.000001420 0.000000172 -0.000000346 26 6 0.000000248 0.000000629 0.000000231 27 6 0.000001041 0.000002245 0.000000789 28 6 0.000001082 0.000002823 0.000001134 29 6 0.000000658 0.000001865 0.000000669 30 6 -0.000000221 0.000000255 0.000000233 31 6 -0.000000379 -0.000000312 0.000000027 32 1 -0.000004073 0.000004229 0.000003340 33 1 -0.000003481 0.000001303 0.000001734 34 1 0.000000694 0.000000855 0.000000212 35 1 0.000000323 -0.000002474 -0.000001327 36 1 -0.000000253 -0.000004879 -0.000002319 37 1 -0.000000911 -0.000003441 -0.000001419 38 1 -0.000000567 -0.000002095 -0.000000849 39 1 0.000002346 0.000002152 0.000000347 40 1 0.000002060 0.000000768 -0.000000287 41 1 0.000001513 0.000003061 0.000001018 42 1 0.000000725 0.000002361 0.000000945 43 1 -0.000000735 -0.000000534 -0.000000051 44 1 -0.000002607 -0.000001254 0.000000145 45 1 -0.000002164 -0.000000833 0.000000280 46 1 0.000003431 -0.000000195 -0.000001190 47 1 0.000003487 -0.000002291 -0.000002206 48 1 0.000003132 -0.000000784 -0.000001351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004879 RMS 0.000001851 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 0.000000035 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 19 64 DE= 1.96D-11 DEPred=-4.04D-11 R=-4.83D-01 Trust test=-4.83D-01 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00164 0.00232 0.00315 0.00367 0.00674 Eigenvalues --- 0.00837 0.01002 0.01208 0.01341 0.01615 Eigenvalues --- 0.01690 0.01812 0.01901 0.02085 0.02102 Eigenvalues --- 0.02151 0.02161 0.02188 0.02195 0.02201 Eigenvalues --- 0.02209 0.02216 0.02222 0.02234 0.02241 Eigenvalues --- 0.02247 0.02265 0.02267 0.02296 0.02422 Eigenvalues --- 0.02485 0.02616 0.03257 0.03695 0.04516 Eigenvalues --- 0.04837 0.04982 0.05412 0.05554 0.05650 Eigenvalues --- 0.05671 0.05874 0.06520 0.06861 0.07383 Eigenvalues --- 0.08029 0.08255 0.08544 0.09464 0.12695 Eigenvalues --- 0.14429 0.15351 0.15855 0.15945 0.15987 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16022 0.16031 0.16120 0.16798 0.17485 Eigenvalues --- 0.18732 0.19788 0.21386 0.21938 0.22033 Eigenvalues --- 0.22793 0.22938 0.23209 0.23727 0.24125 Eigenvalues --- 0.24588 0.24648 0.24712 0.24951 0.24992 Eigenvalues --- 0.25120 0.25492 0.25934 0.26462 0.27896 Eigenvalues --- 0.29092 0.29115 0.29524 0.30657 0.31641 Eigenvalues --- 0.33211 0.33548 0.34205 0.34540 0.34620 Eigenvalues --- 0.34664 0.34726 0.34999 0.35390 0.35481 Eigenvalues --- 0.35488 0.35531 0.35543 0.35574 0.35672 Eigenvalues --- 0.35747 0.35889 0.36201 0.36319 0.37353 Eigenvalues --- 0.38564 0.39082 0.40189 0.42352 0.42536 Eigenvalues --- 0.43046 0.43511 0.45803 0.45941 0.46534 Eigenvalues --- 0.46807 0.46972 0.47244 0.47477 0.47760 Eigenvalues --- 0.48068 0.48559 0.50195 0.50340 0.52296 Eigenvalues --- 0.53234 0.53884 0.54163 0.56391 0.60029 Eigenvalues --- 0.64776 0.68469 1.29786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.98205190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.85999 0.14001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 0.00000 2.49148 R13 2.45790 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0.00000 0.00000 2.78619 R32 2.71867 0.00000 -0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -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 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.292199D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963347 7.933999 6.651639 2 9 0 -2.033484 10.791890 2.892937 3 9 0 2.330436 9.570817 -0.073272 4 8 0 1.107540 8.410836 4.416126 5 7 0 1.139985 11.152627 5.064389 6 7 0 2.168741 10.875924 5.890120 7 7 0 2.738526 12.508542 4.434594 8 7 0 -0.478882 7.355813 6.488331 9 7 0 3.707009 4.241675 12.056715 10 6 0 3.100280 11.713530 5.476463 11 6 0 1.500073 12.121397 4.200879 12 6 0 -0.086702 10.387082 5.130329 13 6 0 -0.047049 9.169788 4.171170 14 6 0 -1.327771 8.298335 4.357737 15 6 0 -1.293606 7.068916 3.440057 16 6 0 -1.457886 7.852546 5.790807 17 6 0 -2.195272 7.250137 8.027590 18 6 0 -0.874475 7.014119 7.766722 19 6 0 2.936080 4.713992 11.333919 20 6 0 0.108862 6.431824 8.698279 21 6 0 -0.140710 6.388289 10.075657 22 6 0 0.780883 5.823541 10.942997 23 6 0 1.975858 5.299553 10.436795 24 6 0 2.241282 5.346978 9.064422 25 6 0 1.310564 5.910787 8.204371 26 6 0 0.048636 9.668730 2.734308 27 6 0 1.163738 9.371494 1.952154 28 6 0 1.248238 9.869672 0.660843 29 6 0 0.260977 10.664943 0.101222 30 6 0 -0.856145 10.968316 0.872962 31 6 0 -0.940070 10.468423 2.161390 32 1 0 4.072577 11.757378 5.945557 33 1 0 0.833764 12.504634 3.439949 34 1 0 1.010897 8.011558 5.298143 35 1 0 -2.196967 8.913810 4.110617 36 1 0 -2.752094 7.042099 8.928924 37 1 0 -1.053382 6.815281 10.477744 38 1 0 0.587739 5.792808 12.009293 39 1 0 3.170506 4.941057 8.680811 40 1 0 1.505597 5.945997 7.138822 41 1 0 1.961102 8.762106 2.357484 42 1 0 0.371488 11.034068 -0.911213 43 1 0 -1.661409 11.585866 0.492829 44 1 0 -0.929920 11.037472 4.890374 45 1 0 -0.180556 10.044673 6.162650 46 1 0 -0.400357 6.477148 3.649378 47 1 0 -2.176670 6.447446 3.604253 48 1 0 -1.273985 7.375091 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812487 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668727 4.225583 4.795386 0.000000 5 N 5.451262 3.862155 5.505893 2.817573 0.000000 6 N 5.964324 5.162254 6.106676 3.061938 1.347863 7 N 7.638920 5.300536 5.396074 4.410402 2.188717 8 N 2.556078 5.210592 7.473496 2.814932 4.366250 9 N 9.345681 12.642524 13.320334 9.083928 10.160881 10 C 7.241096 5.820615 5.998619 4.000389 2.080186 11 C 6.592621 3.995538 5.046120 3.737469 1.346784 12 C 4.075180 2.993285 5.795369 2.416991 1.447469 13 C 4.023020 2.865487 4.881449 1.403242 2.477608 14 C 2.840745 2.976825 5.885196 2.438608 3.838771 15 C 3.721648 3.835009 5.633531 2.918727 5.023696 16 C 1.736111 4.167578 7.189663 2.963586 4.262294 17 C 1.717803 6.239780 9.565122 5.029758 5.927388 18 C 2.540271 6.274443 8.847240 4.135903 5.337406 19 C 8.191180 11.527688 12.412879 8.053948 9.164551 20 C 3.985440 7.569797 9.577515 4.821897 6.046020 21 C 4.698978 8.635147 10.919515 6.138332 7.032205 22 C 6.073635 9.869580 11.738883 7.028574 7.942679 23 C 6.757474 10.156298 11.350371 6.832460 7.988737 24 C 6.293041 9.274046 10.067086 5.681484 7.135733 25 C 4.977015 7.951047 9.107982 4.543376 6.112730 26 C 5.237061 2.371049 3.619214 2.352039 2.970230 27 C 6.417506 3.622820 2.345904 2.645218 3.585946 28 C 7.574557 4.074608 1.341414 4.031147 4.587909 29 C 7.795016 3.615845 2.347386 4.941261 5.063942 30 C 6.858607 2.344686 3.605920 4.790696 4.646134 31 C 5.538889 1.354749 4.061481 3.675623 3.636230 32 H 8.038720 6.894537 6.636446 4.725458 3.121263 33 H 6.754532 3.384350 4.815603 4.217470 2.135532 34 H 4.199117 4.773208 5.746700 0.972994 3.152399 35 H 2.829162 2.244250 6.199513 3.356499 4.130040 36 H 2.454820 7.142161 10.642653 6.093896 6.854148 37 H 4.420245 8.619937 11.417843 6.630128 7.275152 38 H 6.774907 10.722387 12.778839 8.048631 8.790014 39 H 7.120350 9.737209 9.938530 5.872201 7.468945 40 H 4.915379 7.350871 8.113814 3.694179 5.616578 41 H 6.586025 4.512588 2.588241 2.256095 3.703534 42 H 8.827700 4.507116 2.584710 5.983616 6.025982 43 H 7.277508 2.555261 4.507296 5.756749 5.379095 44 H 4.107119 2.295195 6.117089 3.357882 2.080396 45 H 3.526752 3.831801 6.739164 2.716424 2.043910 46 H 4.207719 4.675073 5.557530 2.569204 5.122013 47 H 3.480699 4.404618 6.602548 3.911531 5.938933 48 H 4.616649 3.535901 4.887650 3.292834 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445103 6.412501 0.000000 9 N 9.187297 11.286088 7.630625 0.000000 10 C 1.319266 1.359560 5.729221 9.974791 0.000000 11 C 2.202693 1.318435 5.644421 11.343489 2.086656 12 C 2.429664 3.600910 3.344632 10.006652 3.469312 13 C 3.282593 4.356157 2.974259 10.028014 4.252070 14 C 4.606274 5.853762 2.479595 10.053843 5.702871 15 C 5.699471 6.843737 3.168289 10.355976 6.710114 16 C 4.722616 6.413072 1.300666 8.886852 5.981880 17 C 6.062979 8.056228 2.307917 7.753813 7.380583 18 C 5.262731 7.371943 1.381134 6.861522 6.567224 19 C 8.257915 10.411279 6.490062 1.157518 9.128542 20 C 5.646139 7.875319 2.466388 5.387254 6.872052 21 C 6.556764 8.807332 3.730868 4.830889 7.746922 22 C 7.279031 9.533148 4.876363 3.507831 8.363885 23 C 7.197595 9.411568 5.083731 2.596176 8.185861 24 C 6.375790 8.542281 4.250995 3.510536 7.358282 25 C 5.544800 7.731796 2.869671 4.834194 6.657056 26 C 3.988898 4.265092 4.440782 11.390517 4.584010 27 C 4.333695 4.299248 5.228582 11.614019 4.653609 28 C 5.404183 4.840019 6.577388 12.945493 5.479057 29 C 6.098804 5.321204 7.231382 14.002404 6.168824 30 C 5.859210 5.289535 6.687666 13.825571 6.115625 31 C 4.871775 4.781382 5.350089 12.581144 5.372563 32 H 2.098721 2.151035 6.354853 9.693590 1.080432 33 H 3.230820 2.148826 6.125849 12.279278 3.148068 34 H 3.145732 4.894209 2.016430 8.195080 4.254635 35 H 5.106459 6.114422 3.321550 10.946517 6.145307 36 H 6.938815 8.957003 3.349986 7.703601 8.245728 37 H 6.922224 9.127510 4.066650 5.637191 8.139936 38 H 8.110605 10.349060 5.836240 3.483979 9.167644 39 H 6.634315 8.688142 4.894491 3.489083 7.492608 40 H 5.128664 7.204163 2.519697 5.651248 6.210547 41 H 4.121997 4.353684 4.999508 10.842397 4.442596 42 H 7.036565 6.029477 8.306981 15.014309 6.979282 43 H 6.656186 5.978986 7.432211 14.713277 6.893953 44 H 3.259952 3.978602 4.038752 10.910564 4.128325 45 H 2.506880 4.192597 2.724891 9.139362 3.744305 46 H 5.565107 6.844477 2.972856 9.620349 6.558384 47 H 6.612050 7.847643 3.467784 10.532200 7.686548 48 H 6.028862 6.828324 4.173127 11.315530 6.889996 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332636 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823320 3.914571 2.549921 1.534528 0.000000 16 C 5.431434 2.956391 2.519684 1.506435 2.483362 17 C 7.213076 4.762417 4.813720 3.913961 4.678814 18 C 6.666184 4.352934 4.273118 3.670949 4.347263 19 C 10.383257 8.933403 8.947522 8.927209 9.260074 20 C 7.384668 5.330345 5.292965 4.938429 5.479207 21 C 8.371004 6.359995 6.527517 6.144265 6.769314 22 C 9.253993 7.440814 7.598716 7.344159 7.883436 23 C 9.254760 7.635161 7.637338 7.540663 7.923028 24 C 8.372347 6.804355 6.617723 6.603146 6.862506 25 C 7.391586 5.607076 5.360123 5.240018 5.551725 26 C 3.205163 2.505047 1.524031 2.531403 3.009773 27 C 3.568172 3.563119 2.535887 3.625758 3.681612 28 C 4.203039 4.693195 3.806573 4.771996 4.693532 29 C 4.523693 5.048762 4.346820 5.122780 5.147423 30 C 4.237498 4.365209 3.842852 4.415302 4.688995 31 C 3.584151 3.090219 2.554047 3.111838 3.649196 32 H 3.129567 4.454426 5.178359 6.606808 7.553485 33 H 1.081597 2.861585 3.525863 4.817418 5.837185 34 H 4.281829 2.622213 1.931532 2.536922 3.106733 35 H 4.895392 2.768314 2.165949 1.093334 2.160867 36 H 8.138464 5.720363 5.872014 4.950007 5.679398 37 H 8.606627 6.502851 6.806562 6.303112 7.046351 38 H 10.092311 8.299541 8.558220 8.276059 8.865648 39 H 8.626554 7.271486 6.969340 7.084828 7.205663 40 H 6.838648 5.127640 4.648709 4.614748 4.772561 41 H 3.859468 3.810868 2.736482 3.877213 3.825178 42 H 5.346912 6.093337 5.429671 6.175237 6.117886 43 H 4.902183 5.042142 4.687620 5.084948 5.405948 44 H 2.748666 1.091605 2.187455 2.818663 4.240888 45 H 3.314490 1.091668 2.179275 2.761070 4.184079 46 H 5.981081 4.192753 2.765394 2.163005 1.091741 47 H 6.787350 4.713556 3.502546 2.171211 1.092239 48 H 5.787570 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026315 2.502250 3.721980 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937616 3.764482 2.456426 2.420365 25 C 4.154520 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237271 5.764051 10.336347 6.786025 27 C 4.890334 7.259065 6.597024 10.623137 7.434019 28 C 6.140719 8.543341 7.946924 11.972652 8.815745 29 C 6.575366 8.973370 8.566076 12.990130 9.583936 30 C 5.852804 8.173544 7.947323 12.764371 9.096516 31 C 4.503733 6.807731 6.584547 11.501013 7.754052 32 H 6.771830 7.996000 7.091437 8.940658 7.186797 33 H 5.693866 7.604686 7.196165 11.288428 8.065640 34 H 2.522477 4.278921 3.262422 7.142189 3.856184 35 H 2.120273 4.255642 4.327229 9.806260 5.702959 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817356 2.737931 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772837 4.023322 2.683260 4.600322 2.149140 41 H 4.929958 7.191078 6.352622 9.895161 7.004763 42 H 7.641057 10.040348 9.644634 14.016553 10.657953 43 H 6.484418 8.709546 8.627263 13.634104 9.850250 44 H 3.351609 5.078105 4.946091 9.820979 6.065575 45 H 2.564227 3.917463 3.498404 8.054291 4.423331 46 H 2.756048 4.794577 4.179192 8.561116 5.074718 47 H 2.696660 4.495617 4.398066 9.428299 5.583280 48 H 3.437404 5.712066 5.401928 10.235696 6.524955 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094187 9.062681 7.972176 6.755456 27 C 8.751709 9.673149 9.446130 8.242706 7.147606 28 C 10.133505 11.059488 10.815944 9.594844 8.519476 29 C 10.860040 11.885014 11.770824 10.608549 9.453288 30 C 10.304276 11.426031 11.472664 10.406417 9.166394 31 C 8.939916 10.082323 10.183427 9.165264 7.896520 32 H 7.977257 8.427341 8.140698 7.360312 6.849349 33 H 9.076998 10.046667 10.108087 9.211289 8.148980 34 H 5.175505 6.058441 5.889980 4.774798 3.598500 35 H 6.796186 8.068381 8.396180 7.547220 6.170878 36 H 2.926054 4.245386 5.259627 5.274998 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344029 9.150908 8.790038 7.531575 6.537531 42 H 11.939721 12.955288 12.815457 11.634106 10.498750 43 H 11.007176 12.180936 12.313810 11.297209 10.025320 44 H 7.008916 8.169832 8.492941 7.736984 6.502710 45 H 5.355591 6.449344 6.740519 6.029421 4.845727 46 H 6.432137 7.417507 7.287123 6.130110 4.898569 47 H 6.784373 7.936848 8.077424 7.109345 5.797404 48 H 7.829519 8.930541 8.921490 7.809971 6.527732 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555779 5.486444 6.282398 7.062433 7.116611 33 H 3.026004 3.484104 3.852044 3.854820 3.435911 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968305 5.018287 4.062168 36 H 7.288110 8.332775 9.610358 10.006593 9.160149 37 H 8.325707 9.172542 10.535573 11.145386 10.466061 38 H 10.066715 10.690408 12.076605 12.870378 12.364811 39 H 8.213274 8.302453 9.607614 10.716230 10.653839 40 H 5.948211 6.225144 7.577972 8.564189 8.370335 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949039 4.018685 45 H 3.456499 4.470858 5.686998 6.109058 5.412055 46 H 3.350395 3.701919 4.812320 5.528508 5.299700 47 H 4.010668 4.736857 5.666152 6.000052 5.444447 48 H 2.669736 3.181401 3.947200 4.292493 3.923315 31 32 33 34 35 31 C 0.000000 32 H 6.411549 0.000000 33 H 2.987868 4.162497 0.000000 34 H 4.436404 4.881004 4.865387 0.000000 35 H 2.792149 7.124610 4.746487 3.537608 0.000000 36 H 7.798887 8.815354 8.533845 5.318132 5.198803 37 H 9.084053 8.440409 9.244490 5.702683 6.800875 38 H 11.008032 9.191795 10.887736 7.081063 8.937803 39 H 9.484275 7.399837 9.493930 5.053151 8.091922 40 H 7.156008 6.464165 7.559678 2.810582 5.629113 41 H 3.371464 5.128768 4.055754 3.180202 4.515089 42 H 3.388367 7.825378 4.616153 6.935453 6.025880 43 H 2.133801 7.914560 3.969325 6.558044 4.529360 44 H 2.787701 5.163008 2.714199 3.617900 2.592946 45 H 4.094692 4.590167 3.807013 2.510077 3.091214 46 H 4.293679 7.291119 6.156094 2.657909 3.062331 47 H 4.447391 8.528199 6.766035 3.933992 2.517889 48 H 3.119814 7.773038 5.643904 3.751429 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309959 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289128 4.958116 4.298251 0.000000 40 H 4.746982 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877830 10.191187 7.486491 5.567688 42 H 11.068915 12.228522 13.944786 11.703257 9.590502 43 H 9.643812 11.082721 13.086143 11.599308 9.274011 44 H 5.966004 7.004344 8.971555 8.267235 6.075391 45 H 4.824990 5.459930 7.269929 6.604366 4.538190 46 H 5.807189 6.867849 8.445877 6.358141 4.011359 47 H 5.388585 6.974379 8.872160 7.525487 5.128715 48 H 6.710519 8.108406 9.923096 8.076572 5.683626 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945762 4.491572 0.000000 45 H 4.550930 7.164020 6.059297 1.779292 0.000000 46 H 3.530795 6.493093 6.136208 4.755740 4.369448 47 H 4.902371 6.922401 6.029080 4.927153 4.844575 48 H 3.520052 5.196623 4.635344 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217046286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000009 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3587 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2067 1015. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000037 -0.000004312 -0.000002113 2 9 -0.000001193 -0.000001844 -0.000000521 3 9 0.000001974 0.000004349 0.000001541 4 8 0.000000745 0.000001235 0.000000427 5 7 -0.000002879 0.000001139 0.000001492 6 7 -0.000002962 0.000001845 0.000001837 7 7 -0.000004055 0.000003294 0.000002903 8 7 0.000000859 -0.000001335 -0.000000820 9 7 0.000001245 0.000001534 0.000000431 10 6 -0.000003790 0.000003252 0.000002700 11 6 -0.000003594 0.000001740 0.000001985 12 6 -0.000001872 -0.000000333 0.000000427 13 6 -0.000000063 -0.000000046 0.000000128 14 6 0.000000973 -0.000001487 -0.000001077 15 6 0.000002809 -0.000001189 -0.000001478 16 6 0.000000575 -0.000002233 -0.000001204 17 6 -0.000000002 -0.000003925 -0.000001881 18 6 0.000000437 -0.000002207 -0.000001403 19 6 0.000000913 0.000001023 -0.000000064 20 6 0.000000529 -0.000001432 -0.000000863 21 6 -0.000000168 -0.000002205 -0.000000999 22 6 0.000000064 -0.000001494 -0.000000721 23 6 0.000000976 0.000000068 -0.000000123 24 6 0.000001618 0.000000926 -0.000000045 25 6 0.000001577 0.000000071 -0.000000419 26 6 0.000000250 0.000000701 0.000000227 27 6 0.000001073 0.000002230 0.000000790 28 6 0.000001173 0.000002854 0.000000959 29 6 0.000000576 0.000001857 0.000000750 30 6 -0.000000197 0.000000265 0.000000202 31 6 -0.000000389 -0.000000273 -0.000000121 32 1 -0.000004075 0.000004190 0.000003340 33 1 -0.000003504 0.000001382 0.000001743 34 1 0.000000701 0.000000871 0.000000169 35 1 0.000000315 -0.000002496 -0.000001327 36 1 -0.000000270 -0.000004901 -0.000002313 37 1 -0.000000889 -0.000003439 -0.000001430 38 1 -0.000000587 -0.000002067 -0.000000862 39 1 0.000002328 0.000002153 0.000000329 40 1 0.000002044 0.000000758 -0.000000257 41 1 0.000001503 0.000003036 0.000001032 42 1 0.000000741 0.000002361 0.000000942 43 1 -0.000000728 -0.000000537 -0.000000021 44 1 -0.000002638 -0.000001298 0.000000173 45 1 -0.000002252 -0.000000846 0.000000268 46 1 0.000003482 -0.000000205 -0.000001151 47 1 0.000003534 -0.000002252 -0.000002214 48 1 0.000003130 -0.000000777 -0.000001367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004901 RMS 0.000001851 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 0.000000043 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 19 65 DE= -2.14D-11 DEPred=-3.29D-12 R= 6.49D+00 Trust test= 6.49D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00158 0.00269 0.00338 0.00371 0.00683 Eigenvalues --- 0.00833 0.00997 0.01221 0.01345 0.01615 Eigenvalues --- 0.01666 0.01811 0.01900 0.02086 0.02102 Eigenvalues --- 0.02151 0.02161 0.02187 0.02194 0.02201 Eigenvalues --- 0.02210 0.02216 0.02222 0.02234 0.02240 Eigenvalues --- 0.02251 0.02264 0.02267 0.02295 0.02413 Eigenvalues --- 0.02486 0.02602 0.03263 0.03706 0.04515 Eigenvalues --- 0.04843 0.04967 0.05431 0.05546 0.05638 Eigenvalues --- 0.05670 0.05882 0.06520 0.06835 0.07284 Eigenvalues --- 0.08048 0.08254 0.08542 0.09497 0.12712 Eigenvalues --- 0.14342 0.15218 0.15848 0.15941 0.15986 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16021 0.16028 0.16123 0.16762 0.17483 Eigenvalues --- 0.18745 0.19810 0.21353 0.21897 0.22017 Eigenvalues --- 0.22805 0.22918 0.23213 0.23732 0.24165 Eigenvalues --- 0.24571 0.24647 0.24793 0.24941 0.24989 Eigenvalues --- 0.25127 0.25542 0.25936 0.26335 0.27791 Eigenvalues --- 0.29038 0.29099 0.29520 0.30664 0.31535 Eigenvalues --- 0.33182 0.33623 0.34153 0.34537 0.34578 Eigenvalues --- 0.34650 0.34723 0.34992 0.35388 0.35470 Eigenvalues --- 0.35487 0.35526 0.35542 0.35576 0.35675 Eigenvalues --- 0.35727 0.35884 0.36176 0.36289 0.37380 Eigenvalues --- 0.38524 0.39001 0.40283 0.42363 0.42529 Eigenvalues --- 0.42975 0.43525 0.45803 0.45978 0.46533 Eigenvalues --- 0.46846 0.46995 0.47237 0.47463 0.47745 Eigenvalues --- 0.48066 0.48746 0.50081 0.50358 0.52324 Eigenvalues --- 0.53058 0.53798 0.54152 0.56335 0.60033 Eigenvalues --- 0.64778 0.68280 1.29790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.04083645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58018707D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95549 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00829 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14271 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 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-0.00000 0.02451 D103 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00163 D116 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000025 0.000004 NO Predicted change in Energy=-1.882198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963342 7.934000 6.651636 2 9 0 -2.033481 10.791886 2.892940 3 9 0 2.330443 9.570832 -0.073269 4 8 0 1.107546 8.410831 4.416123 5 7 0 1.139979 11.152630 5.064388 6 7 0 2.168757 10.875912 5.890088 7 7 0 2.738493 12.508576 4.434593 8 7 0 -0.478879 7.355805 6.488329 9 7 0 3.706996 4.241663 12.056722 10 6 0 3.100279 11.713538 5.476432 11 6 0 1.500039 12.121426 4.200896 12 6 0 -0.086699 10.387073 5.130333 13 6 0 -0.047044 9.169783 4.171170 14 6 0 -1.327764 8.298327 4.357734 15 6 0 -1.293592 7.068907 3.440056 16 6 0 -1.457882 7.852540 5.790804 17 6 0 -2.195269 7.250141 8.027589 18 6 0 -0.874473 7.014117 7.766721 19 6 0 2.936069 4.713983 11.333924 20 6 0 0.108861 6.431821 8.698280 21 6 0 -0.140698 6.388321 10.075662 22 6 0 0.780892 5.823570 10.943003 23 6 0 1.975851 5.299546 10.436799 24 6 0 2.241262 5.346938 9.064422 25 6 0 1.310547 5.910750 8.204370 26 6 0 0.048641 9.668731 2.734310 27 6 0 1.163745 9.371501 1.952155 28 6 0 1.248244 9.869682 0.660846 29 6 0 0.260980 10.664951 0.101226 30 6 0 -0.856142 10.968319 0.872966 31 6 0 -0.940067 10.468423 2.161393 32 1 0 4.072586 11.757382 5.945506 33 1 0 0.833708 12.504680 3.439993 34 1 0 1.010906 8.011553 5.298139 35 1 0 -2.196961 8.913799 4.110610 36 1 0 -2.752091 7.042107 8.928925 37 1 0 -1.053357 6.815342 10.477748 38 1 0 0.587758 5.792863 12.009302 39 1 0 3.170473 4.940990 8.680810 40 1 0 1.505569 5.945935 7.138817 41 1 0 1.961110 8.762113 2.357484 42 1 0 0.371491 11.034079 -0.911208 43 1 0 -1.661408 11.585867 0.492834 44 1 0 -0.929923 11.037458 4.890383 45 1 0 -0.180548 10.044661 6.162654 46 1 0 -0.400343 6.477141 3.649384 47 1 0 -2.176656 6.447437 3.604246 48 1 0 -1.273964 7.375080 2.391693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812478 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668728 4.225584 4.795385 0.000000 5 N 5.451255 3.862146 5.505889 2.817581 0.000000 6 N 5.964331 5.162243 6.106636 3.061922 1.347864 7 N 7.638911 5.300515 5.396080 4.410425 2.188717 8 N 2.556078 5.210591 7.473500 2.814936 4.366255 9 N 9.345679 12.642522 13.320346 9.083934 10.160894 10 C 7.241099 5.820598 5.998585 4.000389 2.080186 11 C 6.592604 3.995521 5.046147 3.737498 1.346784 12 C 4.075169 2.993286 5.795370 2.416992 1.447469 13 C 4.023017 2.865488 4.881450 1.403242 2.477608 14 C 2.840746 2.976826 5.885196 2.438606 3.838770 15 C 3.721653 3.835016 5.633535 2.918721 5.023696 16 C 1.736111 4.167575 7.189665 2.963589 4.262295 17 C 1.717803 6.239772 9.565124 5.029760 5.927383 18 C 2.540270 6.274438 8.847244 4.135906 5.337406 19 C 8.191178 11.527686 12.412890 8.053954 9.164562 20 C 3.985439 7.569793 9.577521 4.821901 6.046024 21 C 4.698978 8.635132 10.919511 6.138326 7.032186 22 C 6.073635 9.869568 11.738881 7.028570 7.942666 23 C 6.757473 10.156296 11.350381 6.832466 7.988746 24 C 6.293039 9.274054 10.067107 5.681500 7.135766 25 C 4.977013 7.951056 9.108002 4.543394 6.112764 26 C 5.237059 2.371049 3.619214 2.352039 2.970225 27 C 6.417505 3.622820 2.345904 2.645218 3.585942 28 C 7.574555 4.074608 1.341414 4.031147 4.587904 29 C 7.795013 3.615845 2.347386 4.941261 5.063936 30 C 6.858601 2.344686 3.605920 4.790696 4.646126 31 C 5.538883 1.354749 4.061480 3.675623 3.636222 32 H 8.038729 6.894520 6.636394 4.725450 3.121262 33 H 6.754506 3.384332 4.815671 4.217512 2.135533 34 H 4.199121 4.773210 5.746700 0.972993 3.152406 35 H 2.829163 2.244249 6.199510 3.356498 4.130039 36 H 2.454821 7.142153 10.642655 6.093898 6.854141 37 H 4.420246 8.619910 11.417828 6.630112 7.275112 38 H 6.774908 10.722368 12.778831 8.048622 8.789988 39 H 7.120348 9.737226 9.938561 5.872225 7.468995 40 H 4.915376 7.350890 8.113845 3.694212 5.616635 41 H 6.586027 4.512588 2.588241 2.256095 3.703533 42 H 8.827696 4.507116 2.584710 5.983616 6.025975 43 H 7.277500 2.555260 4.507296 5.756748 5.379086 44 H 4.107098 2.295196 6.117093 3.357882 2.080394 45 H 3.526746 3.831805 6.739164 2.716424 2.043912 46 H 4.207722 4.675080 5.557541 2.569198 5.122014 47 H 3.480709 4.404622 6.602550 3.911527 5.938933 48 H 4.616656 3.535913 4.887649 3.292823 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445112 6.412516 0.000000 9 N 9.187318 11.286128 7.630624 0.000000 10 C 1.319266 1.359559 5.729236 9.974830 0.000000 11 C 2.202693 1.318435 5.644431 11.343514 2.086656 12 C 2.429665 3.600909 3.344629 10.006650 3.469312 13 C 3.282579 4.356162 2.974260 10.028016 4.252063 14 C 4.606268 5.853764 2.479594 10.053842 5.702869 15 C 5.699457 6.843743 3.168286 10.355970 6.710107 16 C 4.722621 6.413076 1.300666 8.886851 5.981887 17 C 6.062991 8.056226 2.307918 7.753810 7.380593 18 C 5.262743 7.371952 1.381134 6.861521 6.567240 19 C 8.257936 10.411316 6.490061 1.157518 9.128579 20 C 5.646155 7.875338 2.466388 5.387253 6.872076 21 C 6.556759 8.807322 3.730865 4.830888 7.746921 22 C 7.279031 9.533148 4.876361 3.507831 8.363892 23 C 7.197615 9.411600 5.083731 2.596176 8.185895 24 C 6.375830 8.542343 4.250997 3.510536 7.358341 25 C 5.544841 7.731853 2.869674 4.834194 6.657112 26 C 3.988873 4.265089 4.440784 11.390521 4.583989 27 C 4.333660 4.299253 5.228586 11.614027 4.653582 28 C 5.404148 4.840018 6.577392 12.945502 5.479024 29 C 6.098773 5.321193 7.231384 14.002411 6.168792 30 C 5.859186 5.289517 6.687666 13.825574 6.115596 31 C 4.871755 4.781367 5.350089 12.581147 5.372540 32 H 2.098720 2.151035 6.354870 9.693639 1.080432 33 H 3.230820 2.148825 6.125859 12.279301 3.148068 34 H 3.145723 4.894230 2.016436 8.195084 4.254640 35 H 5.106459 6.114417 3.321550 10.946517 6.145304 36 H 6.938828 8.956999 3.349986 7.703596 8.245739 37 H 6.922202 9.127473 4.066644 5.637192 8.139913 38 H 8.110594 10.349043 5.836236 3.483979 9.167636 39 H 6.634371 8.688230 4.894495 3.489082 7.492689 40 H 5.128725 7.204248 2.519703 5.651248 6.210626 41 H 4.121960 4.353699 4.999513 10.842407 4.442573 42 H 7.036534 6.029464 8.306983 15.014316 6.979248 43 H 6.656166 5.978962 7.432210 14.713279 6.893925 44 H 3.259958 3.978595 4.038742 10.910556 4.128325 45 H 2.506892 4.192598 2.724887 9.139355 3.744313 46 H 5.565090 6.844492 2.972849 9.620339 6.558378 47 H 6.612041 7.847649 3.467782 10.532195 7.686543 48 H 6.028840 6.828326 4.173123 11.315522 6.889981 11 12 13 14 15 11 C 0.000000 12 C 2.527760 0.000000 13 C 3.332648 1.550278 0.000000 14 C 4.757851 2.549512 1.560284 0.000000 15 C 5.823333 3.914570 2.549920 1.534528 0.000000 16 C 5.431435 2.956387 2.519684 1.506435 2.483362 17 C 7.213065 4.762405 4.813717 3.913962 4.678817 18 C 6.666184 4.352925 4.273116 3.670948 4.347262 19 C 10.383280 8.933399 8.947523 8.927207 9.260068 20 C 7.384676 5.330338 5.292964 4.938429 5.479204 21 C 8.370985 6.359969 6.527505 6.144261 6.769315 22 C 9.253981 7.440793 7.598707 7.344156 7.883436 23 C 9.254779 7.635157 7.637339 7.540662 7.923023 24 C 8.372394 6.804368 6.617734 6.603148 6.862497 25 C 7.391631 5.607091 5.360135 5.240021 5.551716 26 C 3.205174 2.505047 1.524031 2.531404 3.009777 27 C 3.568195 3.563118 2.535888 3.625759 3.681615 28 C 4.203059 4.693196 3.806574 4.771997 4.693536 29 C 4.523702 5.048764 4.346821 5.122780 5.147428 30 C 4.237495 4.365211 3.842853 4.415302 4.689001 31 C 3.584146 3.090220 2.554048 3.111838 3.649201 32 H 3.129567 4.454426 5.178348 6.606804 7.553473 33 H 1.081597 2.861583 3.525887 4.817428 5.837211 34 H 4.281852 2.622212 1.931532 2.536923 3.106729 35 H 4.895388 2.768317 2.165949 1.093334 2.160867 36 H 8.138449 5.720351 5.872011 4.950009 5.679403 37 H 8.606581 6.502810 6.806540 6.303104 7.046355 38 H 10.092283 8.299510 8.558205 8.276054 8.865650 39 H 8.626625 7.271512 6.969359 7.084832 7.205652 40 H 6.838721 5.127673 4.648735 4.614753 4.772547 41 H 3.859500 3.810868 2.736482 3.877214 3.825179 42 H 5.346920 6.093339 5.429672 6.175237 6.117891 43 H 4.902172 5.042144 4.687621 5.084947 5.405954 44 H 2.748653 1.091606 2.187453 2.818657 4.240885 45 H 3.314486 1.091668 2.179275 2.761073 4.184079 46 H 5.981102 4.192751 2.765394 2.163005 1.091741 47 H 6.787358 4.713555 3.502545 2.171211 1.092239 48 H 5.787582 4.240501 2.809418 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224312 1.366844 0.000000 19 C 7.738445 6.610188 5.704016 0.000000 20 C 3.595350 2.535447 1.474387 4.229739 0.000000 21 C 4.715816 3.026317 2.502250 3.721979 1.400482 22 C 5.972770 4.403667 3.774441 2.455360 2.420821 23 C 6.316135 5.196860 4.265375 1.438658 2.791083 24 C 5.538798 4.937612 3.764482 2.456426 2.420365 25 C 4.154521 3.757122 2.486618 3.724069 1.399826 26 C 3.861388 6.237269 5.764050 10.336350 6.786026 27 C 4.890336 7.259066 6.597027 10.623144 7.434023 28 C 6.140720 8.543342 7.946926 11.972660 8.815749 29 C 6.575366 8.973368 8.566075 12.990136 9.583938 30 C 5.852802 8.173539 7.947320 12.764374 9.096515 31 C 4.503732 6.807726 6.584545 11.501015 7.754050 32 H 6.771839 7.996019 7.091459 8.940705 7.186827 33 H 5.693865 7.604665 7.196161 11.288447 8.065643 34 H 2.522482 4.278926 3.262427 7.142193 3.856189 35 H 2.120274 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599951 2.934398 37 H 4.817351 2.737936 2.724184 4.589582 2.159709 38 H 6.862699 5.071779 4.650708 2.671082 3.405947 39 H 6.184734 5.877931 4.636271 2.673105 3.405342 40 H 3.772840 4.023316 2.683259 4.600322 2.149140 41 H 4.929961 7.191081 6.352627 9.895170 7.004769 42 H 7.641057 10.040346 9.644634 14.016560 10.657956 43 H 6.484415 8.709539 8.627258 13.634105 9.850248 44 H 3.351596 5.078083 4.946075 9.820970 6.065562 45 H 2.564225 3.917452 3.498394 8.054283 4.423321 46 H 2.756046 4.794578 4.179188 8.561106 5.074712 47 H 2.696662 4.495625 4.398068 9.428295 5.583280 48 H 3.437404 5.712070 5.401927 10.235689 6.524951 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043158 9.094179 9.062684 7.972189 6.755470 27 C 8.751702 9.673145 9.446137 8.242723 7.147624 28 C 10.133498 11.059484 10.815951 9.594863 8.519494 29 C 10.860031 11.885008 11.770829 10.608565 9.453304 30 C 10.304264 11.426022 11.472666 10.406430 9.166407 31 C 8.939903 10.082313 10.183428 9.165275 7.896532 32 H 7.977266 8.427358 8.140741 7.360379 6.849411 33 H 9.076972 10.046650 10.108102 9.211334 8.149022 34 H 5.175499 6.058437 5.889985 4.774812 3.598518 35 H 6.796183 8.068378 8.396181 7.547223 6.170882 36 H 2.926058 4.245387 5.259623 5.274991 4.279016 37 H 1.084880 2.136479 3.387538 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344025 9.150907 8.790047 7.531596 6.537552 42 H 11.939712 12.955282 12.815463 11.634123 10.498766 43 H 11.007163 12.180925 12.313810 11.297220 10.025330 44 H 7.008884 8.169805 8.492931 7.736991 6.502718 45 H 5.355562 6.449319 6.740511 6.029430 4.845739 46 H 6.432134 7.417503 7.287114 6.130096 4.898555 47 H 6.784382 7.936854 8.077421 7.109333 5.797392 48 H 7.829519 8.930539 8.921483 7.809961 6.527723 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720080 2.392786 1.384552 32 H 5.555751 5.486405 6.282352 7.062390 7.116575 33 H 3.026040 3.484163 3.852105 3.854865 3.435932 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739863 4.020293 4.968301 5.018283 4.062165 36 H 7.288107 8.332776 9.610358 10.006591 9.160144 37 H 8.325687 9.172525 10.535555 11.145366 10.466038 38 H 10.066702 10.690398 12.076595 12.870365 12.364796 39 H 8.213296 8.302481 9.607642 10.716256 10.653861 40 H 5.948238 6.225175 7.578002 8.564216 8.370359 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167262 1.083660 44 H 2.734895 3.973920 4.898684 4.949045 4.018690 45 H 3.456500 4.470857 5.686999 6.109060 5.412058 46 H 3.350403 3.701929 4.812331 5.528519 5.299710 47 H 4.010671 4.736859 5.666155 6.000054 5.444449 48 H 2.669739 3.181401 3.947201 4.292498 3.923324 31 32 33 34 35 31 C 0.000000 32 H 6.411522 0.000000 33 H 2.987882 4.162496 0.000000 34 H 4.436404 4.881005 4.865418 0.000000 35 H 2.792147 7.124607 4.746483 3.537610 0.000000 36 H 7.798882 8.815375 8.533817 5.318137 5.198804 37 H 9.084030 8.440395 9.244435 5.702670 6.800868 38 H 11.008016 9.191798 10.887701 7.081055 8.937799 39 H 9.484295 7.399926 9.494000 5.053172 8.091928 40 H 7.156031 6.464247 7.559750 2.810616 5.629119 41 H 3.371464 5.128729 4.055818 3.180202 4.515087 42 H 3.388367 7.825331 4.616196 6.935453 6.025876 43 H 2.133800 7.914527 3.969328 6.558044 4.529356 44 H 2.787704 5.163010 2.714179 3.617898 2.592944 45 H 4.094695 4.590177 3.807005 2.510076 3.091222 46 H 4.293688 7.291106 6.156131 2.657902 3.062330 47 H 4.447394 8.528191 6.766052 3.933991 2.517888 48 H 3.119823 7.773014 5.643935 3.751421 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309973 0.000000 38 H 4.712104 2.466654 0.000000 39 H 6.289119 4.958116 4.298251 0.000000 40 H 4.746972 4.295628 4.958571 2.481847 0.000000 41 H 8.267800 8.877816 10.191180 7.486521 5.567722 42 H 11.068913 12.228502 13.944773 11.703284 9.590529 43 H 9.643805 11.082696 13.086126 11.599329 9.274032 44 H 5.965982 7.004295 8.971518 8.267255 6.075416 45 H 4.824979 5.459884 7.269896 6.604386 4.538220 46 H 5.807190 6.867850 8.445876 6.358124 4.011337 47 H 5.388595 6.974395 8.872171 7.525468 5.128692 48 H 6.710524 8.108407 9.923096 8.076560 5.683612 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531499 0.000000 44 H 4.466637 5.945768 4.491577 0.000000 45 H 4.550928 7.164022 6.059300 1.779292 0.000000 46 H 3.530803 6.493105 6.136219 4.755736 4.369444 47 H 4.902373 6.922404 6.029083 4.927148 4.844576 48 H 3.520048 5.196628 4.635354 4.446890 4.747880 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367502 0.0722976 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215674364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000018 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2411 2069. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3267 2984. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000016 -0.000004235 -0.000002067 2 9 -0.000001134 -0.000001868 -0.000000549 3 9 0.000001928 0.000004373 0.000001551 4 8 0.000000770 0.000001392 0.000000430 5 7 -0.000002759 0.000000901 0.000001475 6 7 -0.000003154 0.000002339 0.000001882 7 7 -0.000004055 0.000003164 0.000002837 8 7 0.000000701 -0.000001253 -0.000001047 9 7 0.000001173 0.000001587 0.000000334 10 6 -0.000003677 0.000003093 0.000002841 11 6 -0.000003281 0.000001946 0.000001950 12 6 -0.000002192 -0.000000331 0.000000457 13 6 0.000000164 0.000000061 -0.000000200 14 6 0.000000648 -0.000001713 -0.000001027 15 6 0.000003006 -0.000001168 -0.000001492 16 6 0.000000756 -0.000002282 -0.000001344 17 6 -0.000000013 -0.000003922 -0.000002022 18 6 0.000000442 -0.000002261 -0.000001097 19 6 0.000001127 0.000000888 0.000000217 20 6 0.000000663 -0.000001455 -0.000000955 21 6 -0.000000133 -0.000002289 -0.000000984 22 6 -0.000000018 -0.000001464 -0.000000757 23 6 0.000000904 0.000000121 -0.000000367 24 6 0.000001712 0.000000894 0.000000083 25 6 0.000001412 0.000000219 -0.000000351 26 6 0.000000154 0.000000597 0.000000336 27 6 0.000000954 0.000002297 0.000000776 28 6 0.000001309 0.000002747 0.000001064 29 6 0.000000549 0.000001891 0.000000772 30 6 -0.000000252 0.000000288 0.000000173 31 6 -0.000000379 -0.000000342 0.000000110 32 1 -0.000004087 0.000004249 0.000003313 33 1 -0.000003581 0.000001248 0.000001689 34 1 0.000000688 0.000000824 0.000000284 35 1 0.000000309 -0.000002464 -0.000001304 36 1 -0.000000285 -0.000004879 -0.000002345 37 1 -0.000000912 -0.000003490 -0.000001409 38 1 -0.000000598 -0.000002101 -0.000000857 39 1 0.000002329 0.000002180 0.000000317 40 1 0.000002075 0.000000761 -0.000000274 41 1 0.000001536 0.000003030 0.000001017 42 1 0.000000726 0.000002365 0.000000913 43 1 -0.000000705 -0.000000530 -0.000000073 44 1 -0.000002647 -0.000001247 0.000000204 45 1 -0.000002105 -0.000000928 0.000000207 46 1 0.000003368 -0.000000200 -0.000001191 47 1 0.000003477 -0.000002285 -0.000002199 48 1 0.000003106 -0.000000750 -0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004879 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000061 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 19 66 DE= -1.09D-11 DEPred=-1.88D-11 R= 5.80D-01 Trust test= 5.80D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00263 0.00369 0.00378 0.00690 Eigenvalues --- 0.00928 0.01005 0.01222 0.01351 0.01614 Eigenvalues --- 0.01680 0.01810 0.01897 0.02085 0.02102 Eigenvalues --- 0.02151 0.02161 0.02187 0.02195 0.02201 Eigenvalues --- 0.02210 0.02217 0.02222 0.02234 0.02240 Eigenvalues --- 0.02247 0.02264 0.02268 0.02296 0.02414 Eigenvalues --- 0.02485 0.02611 0.03270 0.03731 0.04515 Eigenvalues --- 0.04870 0.04966 0.05400 0.05562 0.05669 Eigenvalues --- 0.05703 0.05896 0.06521 0.06811 0.07488 Eigenvalues --- 0.08036 0.08253 0.08553 0.09477 0.12709 Eigenvalues --- 0.14849 0.15251 0.15846 0.15946 0.15985 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16022 0.16029 0.16110 0.16791 0.17523 Eigenvalues --- 0.18788 0.19825 0.21483 0.21910 0.22027 Eigenvalues --- 0.22843 0.22951 0.23190 0.23758 0.24116 Eigenvalues --- 0.24599 0.24647 0.24729 0.24943 0.24991 Eigenvalues --- 0.25148 0.25513 0.25927 0.26369 0.27836 Eigenvalues --- 0.29098 0.29105 0.29533 0.30674 0.31446 Eigenvalues --- 0.33215 0.33500 0.34191 0.34520 0.34606 Eigenvalues --- 0.34650 0.34726 0.34995 0.35385 0.35461 Eigenvalues --- 0.35488 0.35530 0.35543 0.35578 0.35678 Eigenvalues --- 0.35734 0.35894 0.36217 0.36298 0.37368 Eigenvalues --- 0.38500 0.38961 0.40185 0.42362 0.42529 Eigenvalues --- 0.42964 0.43554 0.45802 0.45955 0.46542 Eigenvalues --- 0.46698 0.46953 0.47226 0.47425 0.47753 Eigenvalues --- 0.48087 0.48449 0.50201 0.50412 0.52524 Eigenvalues --- 0.53087 0.53806 0.54146 0.56411 0.60079 Eigenvalues --- 0.64807 0.68548 1.29723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-7.27881498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58513455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95549 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00829 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14271 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 -0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 -0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 -0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 0.00000 0.00000 2.10563 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 -0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 -0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 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D102 0.02451 0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13848 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000030 0.000004 NO Predicted change in Energy=-2.872771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963350 7.933992 6.651636 2 9 0 -2.033484 10.791893 2.892940 3 9 0 2.330433 9.570820 -0.073273 4 8 0 1.107538 8.410833 4.416123 5 7 0 1.139989 11.152621 5.064389 6 7 0 2.168743 10.875918 5.890122 7 7 0 2.738534 12.508532 4.434595 8 7 0 -0.478883 7.355812 6.488330 9 7 0 3.707014 4.241692 12.056719 10 6 0 3.100285 11.713521 5.476466 11 6 0 1.500081 12.121389 4.200878 12 6 0 -0.086699 10.387079 5.130329 13 6 0 -0.047051 9.169786 4.171169 14 6 0 -1.327774 8.298334 4.357736 15 6 0 -1.293612 7.068917 3.440054 16 6 0 -1.457887 7.852543 5.790805 17 6 0 -2.195274 7.250130 8.027587 18 6 0 -0.874476 7.014116 7.766720 19 6 0 2.936084 4.714004 11.333922 20 6 0 0.108861 6.431824 8.698279 21 6 0 -0.140714 6.388284 10.075656 22 6 0 0.780881 5.823540 10.942996 23 6 0 1.975861 5.299560 10.436796 24 6 0 2.241287 5.346990 9.064425 25 6 0 1.310568 5.910796 8.204373 26 6 0 0.048634 9.668730 2.734308 27 6 0 1.163735 9.371494 1.952153 28 6 0 1.248236 9.869674 0.660844 29 6 0 0.260976 10.664948 0.101224 30 6 0 -0.856145 10.968321 0.872965 31 6 0 -0.940072 10.468426 2.161392 32 1 0 4.072581 11.757369 5.945563 33 1 0 0.833774 12.504624 3.439945 34 1 0 1.010895 8.011554 5.298140 35 1 0 -2.196969 8.913811 4.110618 36 1 0 -2.752097 7.042092 8.928920 37 1 0 -1.053390 6.815269 10.477741 38 1 0 0.587734 5.792803 12.009292 39 1 0 3.170514 4.941075 8.680815 40 1 0 1.505603 5.946009 7.138824 41 1 0 1.961099 8.762104 2.357481 42 1 0 0.371487 11.034075 -0.911210 43 1 0 -1.661408 11.585873 0.492832 44 1 0 -0.929917 11.037472 4.890377 45 1 0 -0.180551 10.044668 6.162650 46 1 0 -0.400364 6.477147 3.649372 47 1 0 -2.176677 6.447448 3.604250 48 1 0 -1.273992 7.375094 2.391692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812488 0.000000 3 F 8.713653 5.416015 0.000000 4 O 4.668728 4.225583 4.795385 0.000000 5 N 5.451267 3.862156 5.505889 2.817571 0.000000 6 N 5.964328 5.162255 6.106677 3.061940 1.347863 7 N 7.638925 5.300539 5.396070 4.410400 2.188717 8 N 2.556078 5.210591 7.473496 2.814932 4.366247 9 N 9.345681 12.642520 13.320333 9.083927 10.160868 10 C 7.241100 5.820618 5.998620 4.000390 2.080187 11 C 6.592626 3.995541 5.046112 3.737465 1.346784 12 C 4.075184 2.993286 5.795367 2.416990 1.447470 13 C 4.023022 2.865487 4.881449 1.403242 2.477608 14 C 2.840745 2.976825 5.885197 2.438608 3.838771 15 C 3.721645 3.835009 5.633532 2.918727 5.023696 16 C 1.736111 4.167578 7.189663 2.963586 4.262295 17 C 1.717803 6.239780 9.565122 5.029758 5.927391 18 C 2.540271 6.274443 8.847241 4.135904 5.337405 19 C 8.191180 11.527685 12.412879 8.053947 9.164540 20 C 3.985441 7.569796 9.577515 4.821897 6.046016 21 C 4.698978 8.635147 10.919517 6.138334 7.032205 22 C 6.073635 9.869579 11.738884 7.028575 7.942675 23 C 6.757475 10.156295 11.350371 6.832460 7.988727 24 C 6.293042 9.274043 10.067085 5.681481 7.135720 25 C 4.977016 7.951045 9.107981 4.543373 6.112718 26 C 5.237062 2.371049 3.619213 2.352038 2.970230 27 C 6.417506 3.622820 2.345904 2.645218 3.585943 28 C 7.574557 4.074608 1.341414 4.031146 4.587906 29 C 7.795017 3.615845 2.347386 4.941260 5.063940 30 C 6.858608 2.344686 3.605920 4.790696 4.646133 31 C 5.538890 1.354749 4.061481 3.675623 3.636230 32 H 8.038723 6.894541 6.636449 4.725460 3.121263 33 H 6.754538 3.384352 4.815589 4.217463 2.135532 34 H 4.199118 4.773208 5.746700 0.972994 3.152397 35 H 2.829162 2.244250 6.199514 3.356499 4.130041 36 H 2.454819 7.142162 10.642653 6.093897 6.854151 37 H 4.420245 8.619938 11.417846 6.630132 7.275157 38 H 6.774907 10.722386 12.778841 8.048633 8.790012 39 H 7.120351 9.737205 9.938527 5.872196 7.468927 40 H 4.915381 7.350868 8.113811 3.694173 5.616562 41 H 6.586025 4.512588 2.588241 2.256095 3.703531 42 H 8.827700 4.507116 2.584710 5.983615 6.025980 43 H 7.277510 2.555261 4.507296 5.756748 5.379095 44 H 4.107124 2.295197 6.117088 3.357882 2.080396 45 H 3.526759 3.831802 6.739162 2.716422 2.043909 46 H 4.207718 4.675072 5.557530 2.569205 5.122013 47 H 3.480694 4.404618 6.602550 3.911532 5.938933 48 H 4.616646 3.535900 4.887652 3.292835 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445101 6.412498 0.000000 9 N 9.187282 11.286071 7.630625 0.000000 10 C 1.319265 1.359560 5.729218 9.974772 0.000000 11 C 2.202693 1.318435 5.644418 11.343475 2.086656 12 C 2.429665 3.600911 3.344630 10.006644 3.469313 13 C 3.282595 4.356157 2.974259 10.028012 4.252071 14 C 4.606275 5.853763 2.479595 10.053844 5.702873 15 C 5.699473 6.843737 3.168292 10.355983 6.710116 16 C 4.722616 6.413072 1.300666 8.886852 5.981881 17 C 6.062981 8.056231 2.307917 7.753813 7.380584 18 C 5.262729 7.371941 1.381135 6.861522 6.567222 19 C 8.257902 10.411263 6.490063 1.157518 9.128526 20 C 5.646133 7.875313 2.466389 5.387254 6.872046 21 C 6.556763 8.807331 3.730868 4.830888 7.746920 22 C 7.279026 9.533143 4.876363 3.507831 8.363879 23 C 7.197583 9.411555 5.083732 2.596176 8.185847 24 C 6.375774 8.542264 4.250995 3.510536 7.358264 25 C 5.544786 7.731781 2.869671 4.834195 6.657040 26 C 3.988901 4.265093 4.440781 11.390515 4.584013 27 C 4.333698 4.299247 5.228582 11.614017 4.653612 28 C 5.404185 4.840017 6.577388 12.945492 5.479058 29 C 6.098805 5.321203 7.231382 14.002402 6.168826 30 C 5.859212 5.289535 6.687666 13.825568 6.115627 31 C 4.871777 4.781383 5.350088 12.581141 5.372566 32 H 2.098721 2.151035 6.354851 9.693569 1.080432 33 H 3.230820 2.148826 6.125845 12.279265 3.148068 34 H 3.145733 4.894207 2.016430 8.195079 4.254634 35 H 5.106461 6.114424 3.321549 10.946517 6.145309 36 H 6.938817 8.957007 3.349986 7.703602 8.245730 37 H 6.922229 9.127516 4.066651 5.637190 8.139941 38 H 8.110603 10.349058 5.836240 3.483978 9.167640 39 H 6.634294 8.688118 4.894491 3.489083 7.492583 40 H 5.128646 7.204144 2.519697 5.651248 6.210527 41 H 4.121999 4.353681 4.999508 10.842397 4.442598 42 H 7.036566 6.029475 8.306981 15.014307 6.979283 43 H 6.656188 5.978987 7.432211 14.713274 6.893956 44 H 3.259951 3.978604 4.038750 10.910555 4.128325 45 H 2.506877 4.192596 2.724888 9.139352 3.744303 46 H 5.565110 6.844477 2.972860 9.620359 6.558386 47 H 6.612052 7.847644 3.467787 10.532209 7.686550 48 H 6.028864 6.828324 4.173130 11.315537 6.889999 11 12 13 14 15 11 C 0.000000 12 C 2.527763 0.000000 13 C 3.332635 1.550278 0.000000 14 C 4.757847 2.549514 1.560284 0.000000 15 C 5.823319 3.914571 2.549921 1.534528 0.000000 16 C 5.431435 2.956392 2.519685 1.506435 2.483362 17 C 7.213079 4.762419 4.813720 3.913961 4.678813 18 C 6.666183 4.352933 4.273118 3.670949 4.347266 19 C 10.383245 8.933395 8.947520 8.927210 9.260081 20 C 7.384663 5.330342 5.292964 4.938430 5.479210 21 C 8.371004 6.359995 6.527518 6.144266 6.769317 22 C 9.253989 7.440812 7.598716 7.344160 7.883440 23 C 9.254749 7.635155 7.637336 7.540664 7.923034 24 C 8.372333 6.804346 6.617720 6.603147 6.862514 25 C 7.391573 5.607068 5.360120 5.240019 5.551732 26 C 3.205162 2.505046 1.524030 2.531403 3.009772 27 C 3.568167 3.563117 2.535887 3.625758 3.681612 28 C 4.203033 4.693193 3.806572 4.771997 4.693532 29 C 4.523689 5.048761 4.346819 5.122780 5.147423 30 C 4.237496 4.365208 3.842852 4.415302 4.688995 31 C 3.584150 3.090218 2.554046 3.111838 3.649196 32 H 3.129567 4.454427 5.178361 6.606811 7.553489 33 H 1.081597 2.861585 3.525859 4.817417 5.837181 34 H 4.281825 2.622211 1.931532 2.536922 3.106735 35 H 4.895394 2.768315 2.165950 1.093334 2.160867 36 H 8.138468 5.720365 5.872015 4.950007 5.679397 37 H 8.606633 6.502855 6.806565 6.303113 7.046353 38 H 10.092309 8.299540 8.558221 8.276060 8.865651 39 H 8.626533 7.271474 6.969335 7.084828 7.205672 40 H 6.838631 5.127629 4.648704 4.614749 4.772570 41 H 3.859461 3.810867 2.736482 3.877214 3.825178 42 H 5.346907 6.093336 5.429670 6.175238 6.117887 43 H 4.902182 5.042142 4.687620 5.084949 5.405949 44 H 2.748668 1.091606 2.187455 2.818665 4.240889 45 H 3.314490 1.091668 2.179274 2.761071 4.184080 46 H 5.981079 4.192754 2.765395 2.163005 1.091741 47 H 6.787349 4.713556 3.502546 2.171211 1.092239 48 H 5.787568 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738447 6.610191 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229741 0.000000 21 C 4.715819 3.026315 2.502250 3.721979 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420822 23 C 6.316137 5.196863 4.265376 1.438659 2.791084 24 C 5.538797 4.937616 3.764483 2.456426 2.420365 25 C 4.154520 3.757126 2.486619 3.724069 1.399825 26 C 3.861387 6.237271 5.764050 10.336345 6.786025 27 C 4.890334 7.259065 6.597024 10.623136 7.434019 28 C 6.140719 8.543341 7.946924 11.972651 8.815744 29 C 6.575366 8.973370 8.566076 12.990128 9.583936 30 C 5.852804 8.173544 7.947323 12.764369 9.096515 31 C 4.503733 6.807731 6.584547 11.501011 7.754051 32 H 6.771831 7.996002 7.091434 8.940639 7.186790 33 H 5.693866 7.604689 7.196164 11.288416 8.065635 34 H 2.522477 4.278922 3.262422 7.142188 3.856184 35 H 2.120273 4.255641 4.327229 9.806259 5.702959 36 H 3.489925 1.079692 2.208382 6.599956 2.934400 37 H 4.817357 2.737930 2.724185 4.589581 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877936 4.636272 2.673106 3.405342 40 H 3.772838 4.023323 2.683260 4.600322 2.149140 41 H 4.929957 7.191078 6.352623 9.895160 7.004763 42 H 7.641058 10.040348 9.644634 14.016551 10.657953 43 H 6.484419 8.709546 8.627263 13.634102 9.850250 44 H 3.351610 5.078107 4.946090 9.820971 6.065572 45 H 2.564228 3.917466 3.498402 8.054281 4.423326 46 H 2.756049 4.794577 4.179196 8.561125 5.074724 47 H 2.696660 4.495615 4.398068 9.428308 5.583284 48 H 3.437404 5.712065 5.401930 10.235703 6.524958 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426709 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043169 9.094187 9.062680 7.972173 6.755453 27 C 8.751710 9.673150 9.446129 8.242704 7.147604 28 C 10.133506 11.059489 10.815943 9.594842 8.519474 29 C 10.860041 11.885014 11.770822 10.608547 9.453286 30 C 10.304276 11.426030 11.472662 10.406415 9.166392 31 C 8.939916 10.082322 10.183425 9.165261 7.896517 32 H 7.977255 8.427334 8.140683 7.360292 6.849333 33 H 9.076998 10.046664 10.108078 9.211275 8.148967 34 H 5.175507 6.058442 5.889980 4.774795 3.598497 35 H 6.796186 8.068380 8.396180 7.547220 6.170878 36 H 2.926053 4.245386 5.259628 5.274999 4.279024 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150391 1.084083 2.154745 3.406645 3.874767 39 H 3.873529 3.406840 2.153875 1.084152 2.150989 40 H 3.395725 3.874526 3.393473 2.146624 1.083824 41 H 8.344031 9.150909 8.790037 7.531574 6.537529 42 H 11.939721 12.955288 12.815456 11.634104 10.498748 43 H 11.007177 12.180935 12.313808 11.297207 10.025318 44 H 7.008916 8.169829 8.492934 7.736975 6.502702 45 H 5.355590 6.449340 6.740511 6.029410 4.845716 46 H 6.432141 7.417513 7.287131 6.130120 4.898579 47 H 6.784375 7.936852 8.077432 7.109355 5.797414 48 H 7.829522 8.930545 8.921496 7.809978 6.527739 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403888 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555783 5.486448 6.282402 7.062437 7.116614 33 H 3.025998 3.484093 3.852031 3.854810 3.435905 34 H 3.200845 3.615027 5.001345 5.883095 5.640078 35 H 2.739866 4.020296 4.968305 5.018288 4.062170 36 H 7.288110 8.332775 9.610358 10.006594 9.160149 37 H 8.325710 9.172545 10.535575 11.145389 10.466063 38 H 10.066716 10.690410 12.076606 12.870379 12.364812 39 H 8.213270 8.302449 9.607610 10.716226 10.653835 40 H 5.948207 6.225141 7.577969 8.564186 8.370332 41 H 2.149766 1.082329 2.147898 3.406160 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734895 3.973918 4.898679 4.949039 4.018685 45 H 3.456498 4.470856 5.686996 6.109056 5.412054 46 H 3.350394 3.701919 4.812320 5.528508 5.299700 47 H 4.010668 4.736857 5.666154 6.000053 5.444448 48 H 2.669736 3.181402 3.947202 4.292494 3.923316 31 32 33 34 35 31 C 0.000000 32 H 6.411553 0.000000 33 H 2.987864 4.162497 0.000000 34 H 4.436403 4.881005 4.865381 0.000000 35 H 2.792150 7.124613 4.746488 3.537607 0.000000 36 H 7.798887 8.815356 8.533849 5.318133 5.198801 37 H 9.084055 8.440413 9.244497 5.702687 6.800875 38 H 11.008032 9.191791 10.887736 7.081066 8.937802 39 H 9.484271 7.399810 9.493910 5.053146 8.091922 40 H 7.156005 6.464144 7.559662 2.810575 5.629113 41 H 3.371465 5.128772 4.055742 3.180202 4.515089 42 H 3.388367 7.825381 4.616143 6.935452 6.025881 43 H 2.133801 7.914563 3.969321 6.558044 4.529361 44 H 2.787701 5.163008 2.714202 3.617899 2.592948 45 H 4.094692 4.590164 3.807015 2.510074 3.091215 46 H 4.293678 7.291123 6.156089 2.657911 3.062331 47 H 4.447391 8.528202 6.766032 3.933994 2.517889 48 H 3.119814 7.773042 5.643898 3.751430 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309957 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289129 4.958116 4.298250 0.000000 40 H 4.746984 4.295629 4.958570 2.481845 0.000000 41 H 8.267797 8.877833 10.191189 7.486487 5.567684 42 H 11.068915 12.228524 13.944787 11.703253 9.590500 43 H 9.643813 11.082723 13.086143 11.599304 9.274008 44 H 5.966006 7.004347 8.971553 8.267224 6.075381 45 H 4.824994 5.459934 7.269928 6.604351 4.538176 46 H 5.807189 6.867852 8.445883 6.358153 4.011370 47 H 5.388583 6.974378 8.872163 7.525498 5.128727 48 H 6.710517 8.108407 9.923099 8.076580 5.683634 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945762 4.491573 0.000000 45 H 4.550928 7.164019 6.059297 1.779293 0.000000 46 H 3.530795 6.493093 6.136208 4.755742 4.369449 47 H 4.902372 6.922403 6.029082 4.927154 4.844576 48 H 3.520054 5.196624 4.635344 4.446889 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218770041 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000013 -0.000007 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 56. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 56. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2821 1528. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000062 -0.000004370 -0.000002130 2 9 -0.000001186 -0.000001865 -0.000000474 3 9 0.000001940 0.000004347 0.000001605 4 8 0.000000771 0.000001112 0.000000454 5 7 -0.000003159 0.000001543 0.000001102 6 7 -0.000002704 0.000001318 0.000002299 7 7 -0.000004583 0.000003169 0.000002872 8 7 0.000001112 -0.000001529 -0.000000709 9 7 0.000001362 0.000001420 0.000000558 10 6 -0.000003691 0.000003550 0.000002437 11 6 -0.000003409 0.000001889 0.000001850 12 6 -0.000001756 -0.000000351 0.000000400 13 6 -0.000000161 -0.000000319 0.000000424 14 6 0.000001133 -0.000001320 -0.000001070 15 6 0.000002630 -0.000001209 -0.000001528 16 6 0.000000230 -0.000001997 -0.000001280 17 6 0.000000126 -0.000003881 -0.000001811 18 6 0.000000343 -0.000002240 -0.000001303 19 6 0.000001040 0.000000974 -0.000000001 20 6 0.000000376 -0.000001379 -0.000000882 21 6 -0.000000230 -0.000002070 -0.000001079 22 6 -0.000000318 -0.000001313 -0.000000553 23 6 0.000000991 0.000000049 -0.000000038 24 6 0.000001603 0.000000967 -0.000000588 25 6 0.000001622 -0.000000023 -0.000000460 26 6 0.000000256 0.000000807 0.000000164 27 6 0.000001204 0.000002183 0.000000774 28 6 0.000001188 0.000002947 0.000000689 29 6 0.000000518 0.000001835 0.000000828 30 6 -0.000000138 0.000000238 0.000000193 31 6 -0.000000494 -0.000000172 -0.000000365 32 1 -0.000004083 0.000004107 0.000003416 33 1 -0.000003358 0.000001374 0.000001973 34 1 0.000000709 0.000000894 0.000000129 35 1 0.000000355 -0.000002520 -0.000001332 36 1 -0.000000260 -0.000004903 -0.000002293 37 1 -0.000000825 -0.000003412 -0.000001424 38 1 -0.000000566 -0.000002044 -0.000000772 39 1 0.000002412 0.000002062 0.000000319 40 1 0.000002057 0.000000723 -0.000000250 41 1 0.000001486 0.000003032 0.000001066 42 1 0.000000757 0.000002349 0.000000969 43 1 -0.000000729 -0.000000565 0.000000028 44 1 -0.000002591 -0.000001343 0.000000185 45 1 -0.000002382 -0.000000847 0.000000347 46 1 0.000003593 -0.000000230 -0.000001104 47 1 0.000003603 -0.000002201 -0.000002224 48 1 0.000003145 -0.000000786 -0.000001411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004903 RMS 0.000001855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000523 RMS 0.000000142 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 67 DE= -2.41D-11 DEPred=-2.87D-11 R= 8.39D-01 Trust test= 8.39D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00257 0.00338 0.00462 0.00691 Eigenvalues --- 0.00814 0.00998 0.01206 0.01348 0.01622 Eigenvalues --- 0.01663 0.01810 0.01905 0.02086 0.02102 Eigenvalues --- 0.02152 0.02160 0.02187 0.02195 0.02202 Eigenvalues --- 0.02209 0.02215 0.02223 0.02234 0.02241 Eigenvalues --- 0.02253 0.02264 0.02267 0.02295 0.02422 Eigenvalues --- 0.02486 0.02608 0.03243 0.03662 0.04541 Eigenvalues --- 0.04831 0.04974 0.05435 0.05541 0.05653 Eigenvalues --- 0.05676 0.05868 0.06531 0.06937 0.07271 Eigenvalues --- 0.08252 0.08277 0.08646 0.09687 0.12791 Eigenvalues --- 0.14301 0.15324 0.15845 0.15931 0.15986 Eigenvalues --- 0.15997 0.16000 0.16001 0.16006 0.16017 Eigenvalues --- 0.16021 0.16034 0.16151 0.16779 0.17605 Eigenvalues --- 0.18855 0.20056 0.21481 0.21956 0.22018 Eigenvalues --- 0.22753 0.22916 0.23276 0.23753 0.24279 Eigenvalues --- 0.24582 0.24655 0.24891 0.24960 0.24989 Eigenvalues --- 0.25112 0.25697 0.25960 0.26585 0.27802 Eigenvalues --- 0.28966 0.29239 0.29514 0.30616 0.31570 Eigenvalues --- 0.33182 0.33883 0.34303 0.34566 0.34613 Eigenvalues --- 0.34674 0.34740 0.35000 0.35400 0.35484 Eigenvalues --- 0.35505 0.35532 0.35547 0.35596 0.35701 Eigenvalues --- 0.35743 0.35943 0.36194 0.36319 0.37684 Eigenvalues --- 0.38708 0.39565 0.40264 0.42383 0.42547 Eigenvalues --- 0.43164 0.43496 0.45800 0.45960 0.46524 Eigenvalues --- 0.46891 0.47074 0.47251 0.47748 0.47819 Eigenvalues --- 0.48052 0.50001 0.50172 0.50838 0.52309 Eigenvalues --- 0.53308 0.53788 0.54679 0.56648 0.60323 Eigenvalues --- 0.64705 0.69180 1.30164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-3.56188104D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26228 0.73772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 0.00000 2.49305 R11 2.56920 0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 -0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 0.00000 -0.00000 2.78619 R32 2.71867 0.00000 -0.00000 0.00000 -0.00000 2.71867 R33 2.64653 0.00000 -0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62108 -0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R43 2.63450 0.00000 -0.00000 0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61642 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1.85650 A18 1.93007 0.00000 -0.00000 0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 -0.00000 0.00000 1.91875 A20 1.90534 0.00000 -0.00000 0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 0.00000 1.91530 A22 1.93096 0.00000 -0.00000 0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 -0.00000 0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 -0.00000 0.00000 -0.00000 1.92153 A25 1.90483 0.00000 -0.00000 0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 0.00000 -0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 -0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 -0.00000 0.00000 1.88716 A30 1.91106 0.00000 -0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 -0.00000 0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 0.00000 0.00000 -0.00000 0.00000 1.92814 A36 1.90103 0.00000 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D116 3.13848 -0.00000 -0.00000 0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 0.00000 0.00162 D123 -0.01025 0.00000 -0.00000 0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.467287D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963337 7.934020 6.651645 2 9 0 -2.033486 10.791880 2.892935 3 9 0 2.330445 9.570828 -0.073268 4 8 0 1.107547 8.410840 4.416128 5 7 0 1.139975 11.152636 5.064386 6 7 0 2.168742 10.875933 5.890105 7 7 0 2.738500 12.508570 4.434590 8 7 0 -0.478879 7.355806 6.488329 9 7 0 3.706995 4.241645 12.056713 10 6 0 3.100270 11.713550 5.476448 11 6 0 1.500048 12.121417 4.200882 12 6 0 -0.086704 10.387081 5.130330 13 6 0 -0.047045 9.169787 4.171171 14 6 0 -1.327764 8.298329 4.357736 15 6 0 -1.293589 7.068906 3.440060 16 6 0 -1.457881 7.852545 5.790806 17 6 0 -2.195265 7.250158 8.027596 18 6 0 -0.874471 7.014123 7.766724 19 6 0 2.936069 4.713968 11.333918 20 6 0 0.108862 6.431822 8.698281 21 6 0 -0.140699 6.388310 10.075662 22 6 0 0.780891 5.823555 10.943000 23 6 0 1.975851 5.299536 10.436794 24 6 0 2.241264 5.346939 9.064419 25 6 0 1.310550 5.910756 8.204369 26 6 0 0.048640 9.668730 2.734309 27 6 0 1.163745 9.371500 1.952156 28 6 0 1.248244 9.869678 0.660846 29 6 0 0.260979 10.664943 0.101223 30 6 0 -0.856145 10.968311 0.872961 31 6 0 -0.940070 10.468418 2.161389 32 1 0 4.072571 11.757402 5.945534 33 1 0 0.833729 12.504656 3.439962 34 1 0 1.010904 8.011559 5.298143 35 1 0 -2.196962 8.913798 4.110610 36 1 0 -2.752085 7.042130 8.928934 37 1 0 -1.053359 6.815326 10.477750 38 1 0 0.587755 5.792840 12.009299 39 1 0 3.170477 4.940994 8.680805 40 1 0 1.505573 5.945948 7.138817 41 1 0 1.961111 8.762116 2.357487 42 1 0 0.371490 11.034069 -0.911212 43 1 0 -1.661412 11.585857 0.492826 44 1 0 -0.929928 11.037465 4.890376 45 1 0 -0.180554 10.044671 6.162651 46 1 0 -0.400340 6.477142 3.649389 47 1 0 -2.176653 6.447435 3.604252 48 1 0 -1.273961 7.375078 2.391697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812472 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668724 4.225583 4.795386 0.000000 5 N 5.451243 3.862150 5.505890 2.817576 0.000000 6 N 5.964313 5.162248 6.106657 3.061931 1.347864 7 N 7.638900 5.300526 5.396074 4.410413 2.188717 8 N 2.556078 5.210592 7.473499 2.814936 4.366260 9 N 9.345680 12.642528 13.320342 9.083934 10.160906 10 C 7.241082 5.820607 5.998602 4.000390 2.080186 11 C 6.592597 3.995530 5.046129 3.737482 1.346784 12 C 4.075159 2.993285 5.795369 2.416991 1.447469 13 C 4.023013 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976824 5.885197 2.438608 3.838771 15 C 3.721660 3.835013 5.633534 2.918724 5.023696 16 C 1.736111 4.167574 7.189664 2.963588 4.262293 17 C 1.717803 6.239769 9.565122 5.029756 5.927375 18 C 2.540270 6.274439 8.847242 4.135905 5.337407 19 C 8.191179 11.527692 12.412886 8.053954 9.164574 20 C 3.985440 7.569796 9.577518 4.821900 6.046029 21 C 4.698979 8.635139 10.919512 6.138327 7.032198 22 C 6.073635 9.869576 11.738881 7.028571 7.942679 23 C 6.757473 10.156300 11.350378 6.832466 7.988757 24 C 6.293040 9.274055 10.067101 5.681498 7.135770 25 C 4.977014 7.951055 9.107996 4.543391 6.112765 26 C 5.237055 2.371049 3.619214 2.352039 2.970227 27 C 6.417503 3.622820 2.345904 2.645219 3.585943 28 C 7.574553 4.074608 1.341414 4.031147 4.587905 29 C 7.795010 3.615845 2.347386 4.941261 5.063938 30 C 6.858598 2.344686 3.605920 4.790697 4.646129 31 C 5.538879 1.354749 4.061480 3.675623 3.636225 32 H 8.038709 6.894529 6.636421 4.725456 3.121263 33 H 6.754504 3.384340 4.815630 4.217488 2.135532 34 H 4.199116 4.773209 5.746701 0.972994 3.152406 35 H 2.829161 2.244248 6.199511 3.356499 4.130040 36 H 2.454820 7.142149 10.642653 6.093894 6.854132 37 H 4.420246 8.619922 11.417832 6.630116 7.275128 38 H 6.774908 10.722379 12.778833 8.048624 8.790004 39 H 7.120349 9.737224 9.938552 5.872221 7.468997 40 H 4.915377 7.350885 8.113836 3.694206 5.616630 41 H 6.586025 4.512588 2.588242 2.256096 3.703532 42 H 8.827694 4.507116 2.584710 5.983616 6.025977 43 H 7.277497 2.555261 4.507296 5.756749 5.379090 44 H 4.107090 2.295196 6.117092 3.357882 2.080395 45 H 3.526733 3.831803 6.739163 2.716422 2.043911 46 H 4.207729 4.675078 5.557541 2.569202 5.122015 47 H 3.480720 4.404619 6.602549 3.911530 5.938933 48 H 4.616661 3.535909 4.887649 3.292826 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445117 6.412516 0.000000 9 N 9.187331 11.286133 7.630624 0.000000 10 C 1.319266 1.359560 5.729237 9.974837 0.000000 11 C 2.202693 1.318435 5.644433 11.343522 2.086656 12 C 2.429665 3.600910 3.344637 10.006664 3.469312 13 C 3.282587 4.356159 2.974262 10.028020 4.252067 14 C 4.606273 5.853763 2.479594 10.053841 5.702871 15 C 5.699465 6.843740 3.168282 10.355962 6.710111 16 C 4.722618 6.413073 1.300666 8.886851 5.981883 17 C 6.062975 8.056217 2.307917 7.753812 7.380578 18 C 5.262738 7.371948 1.381134 6.861521 6.567233 19 C 8.257947 10.411320 6.490062 1.157518 9.128585 20 C 5.646156 7.875337 2.466388 5.387253 6.872073 21 C 6.556764 8.807330 3.730866 4.830889 7.746924 22 C 7.279038 9.533156 4.876362 3.507831 8.363896 23 C 7.197624 9.411602 5.083731 2.596176 8.185898 24 C 6.375837 8.542337 4.250996 3.510536 7.358340 25 C 5.544844 7.731845 2.869672 4.834194 6.657108 26 C 3.988887 4.265090 4.440784 11.390523 4.584000 27 C 4.333679 4.299249 5.228585 11.614026 4.653596 28 C 5.404166 4.840016 6.577391 12.945501 5.479041 29 C 6.098789 5.321197 7.231384 14.002411 6.168808 30 C 5.859198 5.289524 6.687667 13.825577 6.115610 31 C 4.871765 4.781374 5.350090 12.581150 5.372552 32 H 2.098721 2.151035 6.354870 9.693645 1.080432 33 H 3.230820 2.148826 6.125859 12.279308 3.148068 34 H 3.145734 4.894223 2.016435 8.195085 4.254642 35 H 5.106460 6.114420 3.321551 10.946519 6.145306 36 H 6.938808 8.956987 3.349986 7.703599 8.245720 37 H 6.922207 9.127486 4.066647 5.637191 8.139918 38 H 8.110603 10.349056 5.836238 3.483979 9.167644 39 H 6.634378 8.688219 4.894493 3.489082 7.492687 40 H 5.128725 7.204232 2.519699 5.651248 6.210617 41 H 4.121980 4.353689 4.999512 10.842405 4.442585 42 H 7.036550 6.029468 8.306983 15.014316 6.979265 43 H 6.656176 5.978973 7.432212 14.713283 6.893939 44 H 3.259954 3.978600 4.038751 10.910572 4.128325 45 H 2.506884 4.192597 2.724897 9.139372 3.744308 46 H 5.565101 6.844486 2.972844 9.620329 6.558383 47 H 6.612047 7.847646 3.467777 10.532185 7.686547 48 H 6.028851 6.828323 4.173120 11.315514 6.889988 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332641 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823326 3.914571 2.549920 1.534528 0.000000 16 C 5.431433 2.956387 2.519683 1.506435 2.483362 17 C 7.213061 4.762402 4.813714 3.913962 4.678820 18 C 6.666185 4.352929 4.273116 3.670948 4.347261 19 C 10.383287 8.933413 8.947527 8.927207 9.260061 20 C 7.384679 5.330347 5.292966 4.938428 5.479200 21 C 8.370997 6.359983 6.527511 6.144263 6.769311 22 C 9.253994 7.440808 7.598712 7.344157 7.883431 23 C 9.254785 7.635169 7.637342 7.540662 7.923017 24 C 8.372392 6.804376 6.617735 6.603146 6.862490 25 C 7.391626 5.607096 5.360134 5.240018 5.551710 26 C 3.205167 2.505047 1.524031 2.531403 3.009775 27 C 3.568180 3.563118 2.535887 3.625758 3.681614 28 C 4.203045 4.693195 3.806573 4.771997 4.693535 29 C 4.523694 5.048763 4.346820 5.122780 5.147427 30 C 4.237494 4.365210 3.842853 4.415301 4.688999 31 C 3.584147 3.090219 2.554047 3.111838 3.649199 32 H 3.129567 4.454426 5.178355 6.606808 7.553480 33 H 1.081597 2.861584 3.525873 4.817421 5.837196 34 H 4.281842 2.622214 1.931532 2.536922 3.106728 35 H 4.895391 2.768316 2.165950 1.093334 2.160867 36 H 8.138444 5.720345 5.872008 4.950008 5.679407 37 H 8.606600 6.502827 6.806548 6.303108 7.046353 38 H 10.092301 8.299528 8.558213 8.276056 8.865644 39 H 8.626616 7.271517 6.969357 7.084828 7.205643 40 H 6.838707 5.127673 4.648730 4.614749 4.772541 41 H 3.859480 3.810868 2.736482 3.877214 3.825179 42 H 5.346913 6.093337 5.429671 6.175237 6.117890 43 H 4.902176 5.042143 4.687620 5.084947 5.405952 44 H 2.748661 1.091606 2.187454 2.818660 4.240887 45 H 3.314489 1.091668 2.179275 2.761072 4.184079 46 H 5.981092 4.192753 2.765396 2.163005 1.091741 47 H 6.787353 4.713555 3.502545 2.171211 1.092239 48 H 5.787574 4.240501 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026317 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486618 3.724069 1.399826 26 C 3.861387 6.237266 5.764050 10.336352 6.786027 27 C 4.890335 7.259064 6.597025 10.623144 7.434022 28 C 6.140719 8.543339 7.946925 11.972658 8.815748 29 C 6.575365 8.973365 8.566075 12.990136 9.583938 30 C 5.852802 8.173537 7.947320 12.764376 9.096516 31 C 4.503731 6.807724 6.584545 11.501018 7.754052 32 H 6.771835 7.995999 7.091449 8.940709 7.186822 33 H 5.693863 7.604666 7.196163 11.288453 8.065647 34 H 2.522479 4.278921 3.262424 7.142194 3.856188 35 H 2.120273 4.255641 4.327229 9.806261 5.702960 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737934 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184732 5.877933 4.636271 2.673106 3.405342 40 H 3.772838 4.023319 2.683259 4.600322 2.149140 41 H 4.929960 7.191079 6.352625 9.895167 7.004767 42 H 7.641056 10.040344 9.644633 14.016559 10.657955 43 H 6.484415 8.709537 8.627259 13.634109 9.850250 44 H 3.351600 5.078082 4.946082 9.820986 6.065572 45 H 2.564224 3.917446 3.498398 8.054299 4.423332 46 H 2.756047 4.794580 4.179186 8.561097 5.074707 47 H 2.696662 4.495630 4.398066 9.428286 5.583275 48 H 3.437404 5.712072 5.401925 10.235682 6.524947 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043162 9.094184 9.062686 7.972188 6.755468 27 C 8.751704 9.673147 9.446136 8.242719 7.147619 28 C 10.133501 11.059486 10.815950 9.594858 8.519488 29 C 10.860035 11.885011 11.770829 10.608562 9.453299 30 C 10.304269 11.426027 11.472668 10.406428 9.166405 31 C 8.939909 10.082319 10.183431 9.165274 7.896530 32 H 7.977264 8.427358 8.140742 7.360378 6.849407 33 H 9.076987 10.046665 10.108108 9.211329 8.149015 34 H 5.175500 6.058439 5.889985 4.774811 3.598515 35 H 6.796186 8.068381 8.396181 7.547222 6.170880 36 H 2.926056 4.245387 5.259626 5.274995 4.279019 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344026 9.150907 8.790044 7.531590 6.537546 42 H 11.939715 12.955285 12.815463 11.634119 10.498761 43 H 11.007170 12.180932 12.313813 11.297220 10.025329 44 H 7.008901 8.169823 8.492945 7.737000 6.502725 45 H 5.355578 6.449336 6.740526 6.029441 4.845747 46 H 6.432129 7.417496 7.287105 6.130088 4.898548 47 H 6.784375 7.936846 8.077413 7.109326 5.797386 48 H 7.829515 8.930534 8.921477 7.809954 6.527717 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555766 5.486425 6.282376 7.062412 7.116593 33 H 3.026018 3.484127 3.852067 3.854837 3.435917 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739864 4.020294 4.968302 5.018283 4.062165 36 H 7.288104 8.332773 9.610356 10.006588 9.160141 37 H 8.325695 9.172531 10.535561 11.145374 10.466048 38 H 10.066708 10.690402 12.076599 12.870371 12.364804 39 H 8.213292 8.302473 9.607635 10.716249 10.653856 40 H 5.948231 6.225167 7.577993 8.564208 8.370352 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734896 3.973920 4.898682 4.949043 4.018688 45 H 3.456499 4.470857 5.686998 6.109058 5.412056 46 H 3.350402 3.701928 4.812330 5.528518 5.299709 47 H 4.010669 4.736858 5.666154 6.000053 5.444447 48 H 2.669737 3.181400 3.947201 4.292496 3.923321 31 32 33 34 35 31 C 0.000000 32 H 6.411536 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.881010 4.865403 0.000000 35 H 2.792147 7.124610 4.746484 3.537608 0.000000 36 H 7.798879 8.815350 8.533818 5.318131 5.198802 37 H 9.084039 8.440394 9.244460 5.702673 6.800874 38 H 11.008025 9.191800 10.887723 7.081058 8.937803 39 H 9.484292 7.399926 9.493988 5.053170 8.091925 40 H 7.156025 6.464240 7.559733 2.810610 5.629115 41 H 3.371464 5.128750 4.055780 3.180202 4.515088 42 H 3.388367 7.825355 4.616168 6.935453 6.025877 43 H 2.133801 7.914544 3.969323 6.558044 4.529356 44 H 2.787703 5.163009 2.714192 3.617901 2.592946 45 H 4.094694 4.590170 3.807010 2.510077 3.091220 46 H 4.293686 7.291115 6.156112 2.657901 3.062331 47 H 4.447392 8.528197 6.766041 3.933989 2.517888 48 H 3.119820 7.773026 5.643916 3.751420 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309966 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289124 4.958116 4.298251 0.000000 40 H 4.746977 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877820 10.191181 7.486513 5.567713 42 H 11.068910 12.228509 13.944779 11.703276 9.590521 43 H 9.643802 11.082707 13.086135 11.599325 9.274026 44 H 5.965978 7.004315 8.971539 8.267262 6.075417 45 H 4.824971 5.459903 7.269915 6.604395 4.538222 46 H 5.807194 6.867846 8.445868 6.358115 4.011331 47 H 5.388601 6.974390 8.872162 7.525460 5.128687 48 H 6.710527 8.108406 9.923091 8.076551 5.683606 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945766 4.491575 0.000000 45 H 4.550928 7.164021 6.059298 1.779292 0.000000 46 H 3.530803 6.493103 6.136217 4.755739 4.369445 47 H 4.902372 6.922402 6.029081 4.927150 4.844576 48 H 3.520048 5.196627 4.635351 4.446890 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367502 0.0722976 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215947908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000008 0.000010 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1107 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3113 1521. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000036 -0.000004347 -0.000002112 2 9 -0.000001194 -0.000001821 -0.000000548 3 9 0.000002001 0.000004346 0.000001506 4 8 0.000000720 0.000001283 0.000000415 5 7 -0.000002806 0.000000985 0.000001583 6 7 -0.000003050 0.000002137 0.000001870 7 7 -0.000003869 0.000003179 0.000002863 8 7 0.000000754 -0.000001252 -0.000000926 9 7 0.000001190 0.000001599 0.000000365 10 6 -0.000003831 0.000003216 0.000002775 11 6 -0.000003620 0.000001755 0.000001964 12 6 -0.000001949 -0.000000358 0.000000430 13 6 -0.000000093 0.000000025 -0.000000051 14 6 0.000000954 -0.000001492 -0.000001043 15 6 0.000002856 -0.000001173 -0.000001463 16 6 0.000000718 -0.000002288 -0.000001209 17 6 -0.000000028 -0.000003930 -0.000001909 18 6 0.000000440 -0.000002239 -0.000001325 19 6 0.000001185 0.000000824 0.000000214 20 6 0.000000594 -0.000001465 -0.000000862 21 6 -0.000000169 -0.000002251 -0.000001051 22 6 -0.000000056 -0.000001479 -0.000000720 23 6 0.000000855 0.000000157 -0.000000264 24 6 0.000001673 0.000000957 -0.000000093 25 6 0.000001460 0.000000165 -0.000000412 26 6 0.000000263 0.000000654 0.000000214 27 6 0.000000980 0.000002254 0.000000824 28 6 0.000001160 0.000002811 0.000001069 29 6 0.000000627 0.000001866 0.000000699 30 6 -0.000000254 0.000000288 0.000000229 31 6 -0.000000313 -0.000000354 -0.000000005 32 1 -0.000004084 0.000004219 0.000003333 33 1 -0.000003539 0.000001355 0.000001663 34 1 0.000000692 0.000000837 0.000000209 35 1 0.000000332 -0.000002481 -0.000001317 36 1 -0.000000267 -0.000004888 -0.000002315 37 1 -0.000000911 -0.000003474 -0.000001432 38 1 -0.000000584 -0.000002111 -0.000000840 39 1 0.000002368 0.000002178 0.000000341 40 1 0.000002068 0.000000789 -0.000000255 41 1 0.000001504 0.000003042 0.000001009 42 1 0.000000733 0.000002372 0.000000921 43 1 -0.000000733 -0.000000520 -0.000000048 44 1 -0.000002632 -0.000001276 0.000000183 45 1 -0.000002188 -0.000000841 0.000000237 46 1 0.000003451 -0.000000200 -0.000001167 47 1 0.000003512 -0.000002278 -0.000002209 48 1 0.000003119 -0.000000776 -0.000001342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004888 RMS 0.000001852 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 0.000000050 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 68 DE= 3.41D-11 DEPred=-6.47D-11 R=-5.27D-01 Trust test=-5.27D-01 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00177 0.00271 0.00367 0.00375 0.00702 Eigenvalues --- 0.00994 0.01051 0.01229 0.01370 0.01616 Eigenvalues --- 0.01677 0.01810 0.01895 0.02085 0.02101 Eigenvalues --- 0.02151 0.02161 0.02188 0.02195 0.02199 Eigenvalues --- 0.02210 0.02217 0.02222 0.02234 0.02240 Eigenvalues --- 0.02252 0.02265 0.02267 0.02297 0.02415 Eigenvalues --- 0.02486 0.02612 0.03269 0.03712 0.04503 Eigenvalues --- 0.04876 0.04957 0.05383 0.05565 0.05667 Eigenvalues --- 0.05735 0.05909 0.06514 0.06800 0.07583 Eigenvalues --- 0.08119 0.08253 0.08581 0.09476 0.12700 Eigenvalues --- 0.15169 0.15316 0.15849 0.15942 0.15985 Eigenvalues --- 0.15996 0.15999 0.16001 0.16004 0.16009 Eigenvalues --- 0.16020 0.16027 0.16100 0.16763 0.17548 Eigenvalues --- 0.18815 0.19813 0.21496 0.21952 0.22034 Eigenvalues --- 0.22879 0.22944 0.23186 0.23754 0.24079 Eigenvalues --- 0.24591 0.24655 0.24692 0.24942 0.24991 Eigenvalues --- 0.25145 0.25438 0.25927 0.26401 0.27983 Eigenvalues --- 0.29071 0.29179 0.29588 0.30653 0.31577 Eigenvalues --- 0.33226 0.33484 0.34343 0.34520 0.34643 Eigenvalues --- 0.34654 0.34725 0.34995 0.35384 0.35472 Eigenvalues --- 0.35488 0.35528 0.35543 0.35580 0.35688 Eigenvalues --- 0.35753 0.35921 0.36284 0.36363 0.37305 Eigenvalues --- 0.38477 0.38904 0.40199 0.42402 0.42538 Eigenvalues --- 0.42963 0.43621 0.45798 0.46041 0.46539 Eigenvalues --- 0.46658 0.46948 0.47260 0.47494 0.47768 Eigenvalues --- 0.48084 0.48312 0.50260 0.50539 0.52607 Eigenvalues --- 0.53106 0.53898 0.54207 0.56518 0.60112 Eigenvalues --- 0.64757 0.68740 1.29664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.79718949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69242 0.30758 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 -0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 -0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 0.00000 2.49148 R13 2.45790 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-0.00095 D115 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 -0.00000 0.00000 0.00000 -3.13904 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=-8.389731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963345 7.933998 6.651637 2 9 0 -2.033483 10.791888 2.892939 3 9 0 2.330438 9.570824 -0.073272 4 8 0 1.107543 8.410833 4.416124 5 7 0 1.139983 11.152628 5.064389 6 7 0 2.168749 10.875917 5.890105 7 7 0 2.738511 12.508558 4.434595 8 7 0 -0.478880 7.355810 6.488330 9 7 0 3.707003 4.241672 12.056719 10 6 0 3.100280 11.713533 5.476450 11 6 0 1.500058 12.121411 4.200888 12 6 0 -0.086700 10.387077 5.130331 13 6 0 -0.047047 9.169785 4.171170 14 6 0 -1.327768 8.298331 4.357735 15 6 0 -1.293600 7.068912 3.440056 16 6 0 -1.457884 7.852543 5.790805 17 6 0 -2.195271 7.250137 8.027589 18 6 0 -0.874474 7.014118 7.766721 19 6 0 2.936075 4.713989 11.333922 20 6 0 0.108862 6.431823 8.698280 21 6 0 -0.140704 6.388305 10.075659 22 6 0 0.780887 5.823556 10.943000 23 6 0 1.975855 5.299551 10.436797 24 6 0 2.241273 5.346960 9.064422 25 6 0 1.310556 5.910770 8.204370 26 6 0 0.048638 9.668731 2.734309 27 6 0 1.163741 9.371497 1.952154 28 6 0 1.248241 9.869676 0.660844 29 6 0 0.260978 10.664947 0.101224 30 6 0 -0.856144 10.968318 0.872964 31 6 0 -0.940069 10.468423 2.161392 32 1 0 4.072582 11.757378 5.945534 33 1 0 0.833738 12.504656 3.439971 34 1 0 1.010902 8.011555 5.298141 35 1 0 -2.196964 8.913805 4.110614 36 1 0 -2.752093 7.042100 8.928923 37 1 0 -1.053370 6.815311 10.477745 38 1 0 0.587748 5.792836 12.009298 39 1 0 3.170491 4.941026 8.680811 40 1 0 1.505583 5.945967 7.138820 41 1 0 1.961105 8.762109 2.357483 42 1 0 0.371489 11.034074 -0.911211 43 1 0 -1.661409 11.585867 0.492832 44 1 0 -0.929921 11.037465 4.890379 45 1 0 -0.180552 10.044666 6.162652 46 1 0 -0.400351 6.477144 3.649380 47 1 0 -2.176664 6.447442 3.604248 48 1 0 -1.273975 7.375087 2.391693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812483 0.000000 3 F 8.713653 5.416015 0.000000 4 O 4.668728 4.225583 4.795386 0.000000 5 N 5.451260 3.862151 5.505892 2.817576 0.000000 6 N 5.964328 5.162249 6.106658 3.061930 1.347863 7 N 7.638917 5.300527 5.396079 4.410413 2.188717 8 N 2.556078 5.210591 7.473498 2.814933 4.366251 9 N 9.345680 12.642522 13.320340 9.083930 10.160885 10 C 7.241098 5.820608 5.998605 4.000389 2.080186 11 C 6.592614 3.995531 5.046134 3.737483 1.346784 12 C 4.075176 2.993285 5.795370 2.416992 1.447469 13 C 4.023019 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438607 3.838771 15 C 3.721650 3.835012 5.633533 2.918724 5.023696 16 C 1.736111 4.167576 7.189664 2.963587 4.262294 17 C 1.717803 6.239776 9.565123 5.029759 5.927386 18 C 2.540270 6.274440 8.847242 4.135904 5.337405 19 C 8.191179 11.527686 12.412885 8.053950 9.164554 20 C 3.985440 7.569794 9.577518 4.821898 6.046021 21 C 4.698978 8.635139 10.919513 6.138329 7.032194 22 C 6.073635 9.869573 11.738882 7.028571 7.942671 23 C 6.757473 10.156296 11.350376 6.832462 7.988740 24 C 6.293040 9.274049 10.067096 5.681491 7.135747 25 C 4.977013 7.951051 9.107992 4.543384 6.112745 26 C 5.237060 2.371049 3.619214 2.352039 2.970228 27 C 6.417506 3.622820 2.345904 2.645219 3.585944 28 C 7.574556 4.074608 1.341414 4.031147 4.587907 29 C 7.795015 3.615845 2.347386 4.941261 5.063940 30 C 6.858605 2.344686 3.605920 4.790697 4.646131 31 C 5.538886 1.354749 4.061480 3.675623 3.636226 32 H 8.038725 6.894529 6.636423 4.725454 3.121263 33 H 6.754521 3.384342 4.815637 4.217491 2.135532 34 H 4.199119 4.773209 5.746701 0.972994 3.152402 35 H 2.829163 2.244249 6.199511 3.356499 4.130040 36 H 2.454820 7.142158 10.642654 6.093897 6.854146 37 H 4.420246 8.619923 11.417836 6.630120 7.275132 38 H 6.774907 10.722377 12.778836 8.048626 8.789999 39 H 7.120349 9.737217 9.938545 5.872212 7.468967 40 H 4.915377 7.350880 8.113829 3.694194 5.616604 41 H 6.586026 4.512588 2.588242 2.256096 3.703534 42 H 8.827698 4.507116 2.584710 5.983616 6.025980 43 H 7.277504 2.555261 4.507296 5.756749 5.379091 44 H 4.107110 2.295195 6.117091 3.357882 2.080395 45 H 3.526750 3.831802 6.739164 2.716424 2.043911 46 H 4.207720 4.675076 5.557535 2.569201 5.122014 47 H 3.480702 4.404619 6.602548 3.911530 5.938933 48 H 4.616652 3.535906 4.887649 3.292829 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445106 6.412507 0.000000 9 N 9.187304 11.286104 7.630625 0.000000 10 C 1.319266 1.359560 5.729227 9.974806 0.000000 11 C 2.202693 1.318435 5.644425 11.343499 2.086656 12 C 2.429665 3.600909 3.344630 10.006650 3.469312 13 C 3.282586 4.356160 2.974259 10.028015 4.252067 14 C 4.606271 5.853763 2.479595 10.053843 5.702870 15 C 5.699464 6.843740 3.168289 10.355974 6.710111 16 C 4.722618 6.413074 1.300666 8.886851 5.981883 17 C 6.062985 8.056228 2.307917 7.753811 7.380588 18 C 5.262735 7.371947 1.381134 6.861521 6.567230 19 C 8.257923 10.411294 6.490062 1.157518 9.128557 20 C 5.646145 7.875327 2.466388 5.387253 6.872062 21 C 6.556760 8.807325 3.730866 4.830889 7.746919 22 C 7.279028 9.533146 4.876362 3.507831 8.363885 23 C 7.197602 9.411581 5.083731 2.596176 8.185874 24 C 6.375807 8.542308 4.250996 3.510536 7.358308 25 C 5.544818 7.731822 2.869672 4.834194 6.657080 26 C 3.988886 4.265092 4.440782 11.390519 4.584001 27 C 4.333680 4.299252 5.228584 11.614023 4.653598 28 C 5.404167 4.840021 6.577390 12.945498 5.479043 29 C 6.098790 5.321201 7.231383 14.002407 6.168810 30 C 5.859199 5.289528 6.687666 13.825572 6.115612 31 C 4.871766 4.781376 5.350089 12.581145 5.372553 32 H 2.098720 2.151035 6.354860 9.693610 1.080432 33 H 3.230820 2.148826 6.125853 12.279287 3.148068 34 H 3.145727 4.894219 2.016433 8.195081 4.254637 35 H 5.106459 6.114420 3.321550 10.946517 6.145305 36 H 6.938822 8.957002 3.349986 7.703598 8.245734 37 H 6.922212 9.127491 4.066647 5.637191 8.139923 38 H 8.110598 10.349049 5.836238 3.483979 9.167637 39 H 6.634340 8.688182 4.894493 3.489082 7.492644 40 H 5.128692 7.204203 2.519700 5.651248 6.210583 41 H 4.121980 4.353692 4.999510 10.842402 4.442586 42 H 7.036551 6.029473 8.306982 15.014312 6.979267 43 H 6.656177 5.978976 7.432210 14.713277 6.893941 44 H 3.259955 3.978599 4.038746 10.910559 4.128325 45 H 2.506885 4.192597 2.724888 9.139358 3.744309 46 H 5.565099 6.844485 2.972853 9.620346 6.558382 47 H 6.612045 7.847646 3.467784 10.532199 7.686546 48 H 6.028851 6.828325 4.173126 11.315527 6.889989 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332643 1.550278 0.000000 14 C 4.757850 2.549513 1.560284 0.000000 15 C 5.823327 3.914570 2.549920 1.534528 0.000000 16 C 5.431435 2.956389 2.519684 1.506435 2.483362 17 C 7.213072 4.762412 4.813718 3.913962 4.678815 18 C 6.666184 4.352929 4.273117 3.670948 4.347263 19 C 10.383266 8.933400 8.947522 8.927208 9.260072 20 C 7.384671 5.330341 5.292964 4.938429 5.479206 21 C 8.370994 6.359982 6.527511 6.144263 6.769315 22 C 9.253986 7.440803 7.598711 7.344158 7.883437 23 C 9.254767 7.635158 7.637338 7.540663 7.923027 24 C 8.372368 6.804360 6.617728 6.603147 6.862503 25 C 7.391606 5.607082 5.360128 5.240019 5.551722 26 C 3.205169 2.505047 1.524031 2.531403 3.009774 27 C 3.568184 3.563119 2.535887 3.625758 3.681613 28 C 4.203050 4.693196 3.806574 4.771996 4.693533 29 C 4.523699 5.048763 4.346820 5.122780 5.147425 30 C 4.237498 4.365210 3.842853 4.415302 4.688997 31 C 3.584150 3.090219 2.554047 3.111838 3.649198 32 H 3.129567 4.454426 5.178354 6.606806 7.553479 33 H 1.081597 2.861584 3.525875 4.817423 5.837198 34 H 4.281840 2.622212 1.931532 2.536923 3.106732 35 H 4.895391 2.768315 2.165949 1.093334 2.160867 36 H 8.138458 5.720358 5.872013 4.950008 5.679400 37 H 8.606604 6.502831 6.806551 6.303108 7.046354 38 H 10.092296 8.299525 8.558212 8.276057 8.865650 39 H 8.626586 7.271498 6.969348 7.084830 7.205659 40 H 6.838682 5.127655 4.648721 4.614751 4.772555 41 H 3.859484 3.810868 2.736482 3.877214 3.825178 42 H 5.346917 6.093338 5.429672 6.175237 6.117888 43 H 4.902179 5.042143 4.687621 5.084947 5.405950 44 H 2.748660 1.091605 2.187454 2.818660 4.240886 45 H 3.314488 1.091668 2.179275 2.761071 4.184079 46 H 5.981092 4.192752 2.765394 2.163005 1.091741 47 H 6.787354 4.713555 3.502545 2.171211 1.092239 48 H 5.787576 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474387 4.229740 0.000000 21 C 4.715817 3.026316 2.502250 3.721980 1.400483 22 C 5.972771 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486618 3.724069 1.399826 26 C 3.861388 6.237270 5.764050 10.336348 6.786026 27 C 4.890335 7.259066 6.597025 10.623141 7.434021 28 C 6.140719 8.543342 7.946925 11.972656 8.815747 29 C 6.575366 8.973369 8.566075 12.990133 9.583937 30 C 5.852803 8.173542 7.947321 12.764372 9.096515 31 C 4.503732 6.807728 6.584546 11.501014 7.754051 32 H 6.771834 7.996009 7.091446 8.940677 7.186809 33 H 5.693866 7.604676 7.196163 11.288435 8.065640 34 H 2.522480 4.278923 3.262424 7.142191 3.856186 35 H 2.120273 4.255642 4.327229 9.806260 5.702959 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817353 2.737933 2.724185 4.589582 2.159709 38 H 6.862700 5.071778 4.650708 2.671082 3.405947 39 H 6.184732 5.877933 4.636272 2.673106 3.405342 40 H 3.772839 4.023319 2.683259 4.600322 2.149140 41 H 4.929959 7.191080 6.352625 9.895165 7.004766 42 H 7.641057 10.040347 9.644634 14.016556 10.657954 43 H 6.484416 8.709542 8.627260 13.634104 9.850249 44 H 3.351603 5.078095 4.946083 9.820973 6.065568 45 H 2.564226 3.917458 3.498398 8.054286 4.423325 46 H 2.756047 4.794577 4.179190 8.561113 5.074716 47 H 2.696661 4.495621 4.398067 9.428299 5.583281 48 H 3.437404 5.712068 5.401928 10.235694 6.524954 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789412 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043163 9.094183 9.062682 7.972182 6.755463 27 C 8.751705 9.673147 9.446133 8.242714 7.147615 28 C 10.133502 11.059486 10.815947 9.594853 8.519484 29 C 10.860035 11.885011 11.770826 10.608557 9.453295 30 C 10.304269 11.426026 11.472664 10.406423 9.166400 31 C 8.939909 10.082317 10.183427 9.165269 7.896525 32 H 7.977259 8.427346 8.140715 7.360341 6.849376 33 H 9.076984 10.046657 10.108093 9.211309 8.148999 34 H 5.175502 6.058439 5.889982 4.774804 3.598508 35 H 6.796184 8.068379 8.396180 7.547221 6.170880 36 H 2.926056 4.245386 5.259625 5.274994 4.279019 37 H 1.084880 2.136478 3.387538 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344028 9.150908 8.790042 7.531585 6.537541 42 H 11.939716 12.955285 12.815460 11.634114 10.498757 43 H 11.007169 12.180930 12.313809 11.297214 10.025324 44 H 7.008900 8.169818 8.492935 7.736986 6.502713 45 H 5.355576 6.449331 6.740514 6.029424 4.845732 46 H 6.432136 7.417506 7.287120 6.130105 4.898563 47 H 6.784378 7.936852 8.077425 7.109341 5.797400 48 H 7.829520 8.930541 8.921487 7.809967 6.527729 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555766 5.486426 6.282378 7.062414 7.116595 33 H 3.026023 3.484133 3.852074 3.854843 3.435922 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739864 4.020294 4.968303 5.018285 4.062166 36 H 7.288109 8.332776 9.610358 10.006592 9.160147 37 H 8.325697 9.172534 10.535564 11.145376 10.466049 38 H 10.066708 10.690403 12.076600 12.870372 12.364803 39 H 8.213284 8.302466 9.607628 10.716242 10.653849 40 H 5.948224 6.225159 7.577987 8.564202 8.370347 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734895 3.973919 4.898682 4.949042 4.018687 45 H 3.456499 4.470858 5.686999 6.109059 5.412056 46 H 3.350399 3.701924 4.812325 5.528513 5.299705 47 H 4.010669 4.736858 5.666153 6.000052 5.444447 48 H 2.669737 3.181400 3.947200 4.292495 3.923319 31 32 33 34 35 31 C 0.000000 32 H 6.411537 0.000000 33 H 2.987876 4.162497 0.000000 34 H 4.436404 4.881004 4.865402 0.000000 35 H 2.792148 7.124609 4.746486 3.537609 0.000000 36 H 7.798885 8.815364 8.533832 5.318134 5.198803 37 H 9.084041 8.440400 9.244463 5.702676 6.800871 38 H 11.008024 9.191793 10.887718 7.081059 8.937801 39 H 9.484284 7.399876 9.493962 5.053161 8.091925 40 H 7.156019 6.464202 7.559712 2.810598 5.629116 41 H 3.371464 5.128751 4.055785 3.180203 4.515088 42 H 3.388367 7.825357 4.616175 6.935453 6.025878 43 H 2.133800 7.914546 3.969328 6.558044 4.529358 44 H 2.787702 5.163009 2.714190 3.617899 2.592945 45 H 4.094693 4.590171 3.807010 2.510076 3.091217 46 H 4.293683 7.291113 6.156113 2.657906 3.062331 47 H 4.447391 8.528196 6.766044 3.933993 2.517888 48 H 3.119818 7.773027 5.643919 3.751426 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309966 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289123 4.958116 4.298251 0.000000 40 H 4.746977 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877823 10.191184 7.486506 5.567704 42 H 11.068914 12.228512 13.944780 11.703270 9.590515 43 H 9.643809 11.082708 13.086134 11.599318 9.274021 44 H 5.965995 7.004319 8.971536 8.267244 6.075402 45 H 4.824986 5.459907 7.269912 6.604375 4.538203 46 H 5.807189 6.867850 8.445877 6.358134 4.011350 47 H 5.388590 6.974387 8.872167 7.525480 5.128705 48 H 6.710521 8.108407 9.923097 8.076567 5.683620 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945765 4.491574 0.000000 45 H 4.550929 7.164021 6.059298 1.779292 0.000000 46 H 3.530799 6.493098 6.136213 4.755739 4.369446 47 H 4.902371 6.922401 6.029080 4.927150 4.844575 48 H 3.520049 5.196625 4.635348 4.446889 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216085254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000013 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2345 1313. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000062 -0.000004220 -0.000002111 2 9 -0.000001173 -0.000001861 -0.000000566 3 9 0.000001998 0.000004368 0.000001519 4 8 0.000000774 0.000001325 0.000000393 5 7 -0.000002860 0.000001098 0.000001422 6 7 -0.000003047 0.000002093 0.000001888 7 7 -0.000004022 0.000003214 0.000002845 8 7 0.000000692 -0.000001394 -0.000000967 9 7 0.000001174 0.000001549 0.000000350 10 6 -0.000003748 0.000003222 0.000002817 11 6 -0.000003517 0.000001701 0.000001991 12 6 -0.000002001 -0.000000429 0.000000415 13 6 -0.000000037 0.000000109 -0.000000033 14 6 0.000000883 -0.000001604 -0.000001033 15 6 0.000002901 -0.000001170 -0.000001452 16 6 0.000000582 -0.000002264 -0.000001294 17 6 -0.000000021 -0.000003861 -0.000001932 18 6 0.000000456 -0.000002258 -0.000001230 19 6 0.000000962 0.000001011 0.000000023 20 6 0.000000634 -0.000001449 -0.000000886 21 6 -0.000000119 -0.000002259 -0.000001023 22 6 0.000000194 -0.000001538 -0.000000797 23 6 0.000000916 0.000000099 -0.000000217 24 6 0.000001610 0.000000883 0.000000158 25 6 0.000001499 0.000000138 -0.000000355 26 6 0.000000230 0.000000634 0.000000262 27 6 0.000001038 0.000002263 0.000000798 28 6 0.000001152 0.000002810 0.000001096 29 6 0.000000612 0.000001867 0.000000697 30 6 -0.000000233 0.000000254 0.000000213 31 6 -0.000000379 -0.000000294 0.000000033 32 1 -0.000004071 0.000004242 0.000003341 33 1 -0.000003506 0.000001307 0.000001699 34 1 0.000000690 0.000000847 0.000000219 35 1 0.000000314 -0.000002475 -0.000001318 36 1 -0.000000261 -0.000004868 -0.000002315 37 1 -0.000000907 -0.000003429 -0.000001421 38 1 -0.000000577 -0.000002072 -0.000000886 39 1 0.000002292 0.000002156 0.000000337 40 1 0.000002042 0.000000757 -0.000000278 41 1 0.000001522 0.000003058 0.000001025 42 1 0.000000728 0.000002361 0.000000936 43 1 -0.000000731 -0.000000544 -0.000000053 44 1 -0.000002636 -0.000001262 0.000000168 45 1 -0.000002163 -0.000000858 0.000000256 46 1 0.000003425 -0.000000198 -0.000001184 47 1 0.000003499 -0.000002283 -0.000002209 48 1 0.000003126 -0.000000779 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004868 RMS 0.000001849 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 0.000000060 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 19 69 DE= 3.91D-11 DEPred=-8.39D-12 R=-4.66D+00 Trust test=-4.66D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00250 0.00353 0.00386 0.00684 Eigenvalues --- 0.00913 0.01001 0.01183 0.01340 0.01613 Eigenvalues --- 0.01704 0.01814 0.01920 0.02093 0.02102 Eigenvalues --- 0.02152 0.02161 0.02188 0.02195 0.02202 Eigenvalues --- 0.02210 0.02216 0.02223 0.02234 0.02241 Eigenvalues --- 0.02249 0.02265 0.02266 0.02296 0.02426 Eigenvalues --- 0.02486 0.02667 0.03280 0.03672 0.04553 Eigenvalues --- 0.04847 0.05033 0.05419 0.05558 0.05666 Eigenvalues --- 0.05677 0.05868 0.06531 0.06932 0.07302 Eigenvalues --- 0.08158 0.08258 0.08600 0.09603 0.12715 Eigenvalues --- 0.14621 0.15384 0.15844 0.15951 0.15985 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16017 Eigenvalues --- 0.16019 0.16035 0.16128 0.16803 0.17433 Eigenvalues --- 0.18810 0.19858 0.21390 0.21914 0.22029 Eigenvalues --- 0.22794 0.22927 0.23254 0.23733 0.24162 Eigenvalues --- 0.24590 0.24657 0.24799 0.24959 0.24991 Eigenvalues --- 0.25131 0.25488 0.25940 0.26497 0.27898 Eigenvalues --- 0.29084 0.29379 0.29507 0.30592 0.31649 Eigenvalues --- 0.33207 0.33637 0.34116 0.34549 0.34606 Eigenvalues --- 0.34662 0.34730 0.34993 0.35389 0.35485 Eigenvalues --- 0.35490 0.35536 0.35542 0.35578 0.35679 Eigenvalues --- 0.35747 0.35899 0.36227 0.36285 0.37622 Eigenvalues --- 0.38717 0.39016 0.40277 0.42430 0.42539 Eigenvalues --- 0.43027 0.43502 0.45802 0.45996 0.46532 Eigenvalues --- 0.46839 0.46970 0.47351 0.47494 0.47759 Eigenvalues --- 0.48065 0.48881 0.50212 0.50408 0.52433 Eigenvalues --- 0.53142 0.53891 0.54202 0.56467 0.60031 Eigenvalues --- 0.64744 0.67916 1.29731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-8.87500183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44146 0.55854 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 -0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 -0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 -0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 -0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.03509 D79 -0.01264 -0.00000 0.00000 0.00000 0.00000 -0.01264 D80 3.10867 0.00000 0.00000 0.00000 0.00000 3.10867 D81 -3.13019 0.00000 0.00000 -0.00000 -0.00000 -3.13019 D82 0.00449 0.00000 -0.00000 -0.00000 -0.00000 0.00449 D83 0.00927 0.00000 0.00000 -0.00000 -0.00000 0.00927 D84 -3.13924 -0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D85 0.00699 -0.00000 -0.00000 -0.00000 -0.00000 0.00699 D86 3.13873 0.00000 -0.00000 0.00000 0.00000 3.13873 D87 -3.11452 -0.00000 -0.00000 -0.00000 -0.00000 -3.11452 D88 0.01723 -0.00000 -0.00000 -0.00000 -0.00000 0.01723 D89 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D90 0.00214 0.00000 0.00000 -0.00000 0.00000 0.00214 D91 0.00833 0.00000 0.00000 -0.00000 -0.00000 0.00833 D92 -3.12969 -0.00000 -0.00000 -0.00000 -0.00000 -3.12969 D93 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D94 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D95 -0.00546 0.00000 0.00000 0.00000 0.00000 -0.00546 D96 3.13890 0.00000 0.00000 0.00000 0.00000 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-0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 0.00000 -0.00000 0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 -0.00000 0.00000 0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 -0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.202125D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963340 7.934019 6.651647 2 9 0 -2.033488 10.791882 2.892930 3 9 0 2.330442 9.570820 -0.073268 4 8 0 1.107542 8.410844 4.416130 5 7 0 1.139977 11.152635 5.064389 6 7 0 2.168729 10.875938 5.890127 7 7 0 2.738519 12.508549 4.434595 8 7 0 -0.478881 7.355810 6.488330 9 7 0 3.707004 4.241652 12.056707 10 6 0 3.100269 11.713544 5.476470 11 6 0 1.500068 12.121400 4.200875 12 6 0 -0.086708 10.387087 5.130326 13 6 0 -0.047050 9.169791 4.171170 14 6 0 -1.327769 8.298334 4.357738 15 6 0 -1.293598 7.068912 3.440061 16 6 0 -1.457883 7.852549 5.790808 17 6 0 -2.195266 7.250156 8.027597 18 6 0 -0.874472 7.014125 7.766724 19 6 0 2.936077 4.713974 11.333913 20 6 0 0.108864 6.431824 8.698280 21 6 0 -0.140703 6.388296 10.075659 22 6 0 0.780889 5.823541 10.942996 23 6 0 1.975857 5.299540 10.436790 24 6 0 2.241275 5.346959 9.064417 25 6 0 1.310559 5.910775 8.204368 26 6 0 0.048636 9.668730 2.734308 27 6 0 1.163741 9.371496 1.952156 28 6 0 1.248242 9.869672 0.660845 29 6 0 0.260979 10.664938 0.101220 30 6 0 -0.856146 10.968308 0.872956 31 6 0 -0.940072 10.468418 2.161386 32 1 0 4.072564 11.757397 5.945570 33 1 0 0.833762 12.504631 3.439939 34 1 0 1.010897 8.011563 5.298145 35 1 0 -2.196966 8.913805 4.110614 36 1 0 -2.752086 7.042127 8.928934 37 1 0 -1.053370 6.815297 10.477748 38 1 0 0.587748 5.792813 12.009293 39 1 0 3.170494 4.941028 8.680803 40 1 0 1.505587 5.945979 7.138818 41 1 0 1.961107 8.762112 2.357489 42 1 0 0.371490 11.034061 -0.911216 43 1 0 -1.661411 11.585854 0.492820 44 1 0 -0.929927 11.037474 4.890368 45 1 0 -0.180564 10.044679 6.162647 46 1 0 -0.400347 6.477148 3.649386 47 1 0 -2.176660 6.447440 3.604257 48 1 0 -1.273976 7.375084 2.391698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812479 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668724 4.225583 4.795386 0.000000 5 N 5.451246 3.862157 5.505893 2.817571 0.000000 6 N 5.964305 5.162256 6.106682 3.061939 1.347863 7 N 7.638903 5.300541 5.396073 4.410399 2.188717 8 N 2.556078 5.210595 7.473496 2.814933 4.366256 9 N 9.345681 12.642530 13.320332 9.083930 10.160897 10 C 7.241078 5.820619 5.998624 4.000388 2.080186 11 C 6.592606 3.995542 5.046115 3.737464 1.346784 12 C 4.075165 2.993285 5.795369 2.416991 1.447469 13 C 4.023015 2.865487 4.881449 1.403242 2.477608 14 C 2.840746 2.976824 5.885197 2.438608 3.838770 15 C 3.721657 3.835009 5.633533 2.918727 5.023696 16 C 1.736111 4.167577 7.189663 2.963586 4.262292 17 C 1.717803 6.239776 9.565120 5.029754 5.927376 18 C 2.540271 6.274443 8.847239 4.135902 5.337404 19 C 8.191180 11.527694 12.412877 8.053950 9.164566 20 C 3.985440 7.569800 9.577513 4.821896 6.046025 21 C 4.698979 8.635149 10.919512 6.138329 7.032204 22 C 6.073635 9.869584 11.738879 7.028571 7.942683 23 C 6.757474 10.156303 11.350369 6.832461 7.988749 24 C 6.293041 9.274052 10.067087 5.681488 7.135752 25 C 4.977014 7.951052 9.107983 4.543381 6.112746 26 C 5.237057 2.371049 3.619214 2.352039 2.970232 27 C 6.417504 3.622820 2.345904 2.645218 3.585946 28 C 7.574555 4.074608 1.341414 4.031147 4.587910 29 C 7.795014 3.615845 2.347386 4.941261 5.063944 30 C 6.858603 2.344686 3.605920 4.790696 4.646137 31 C 5.538884 1.354749 4.061481 3.675623 3.636232 32 H 8.038700 6.894541 6.636454 4.725458 3.121263 33 H 6.754521 3.384354 4.815592 4.217464 2.135532 34 H 4.199112 4.773209 5.746700 0.972994 3.152402 35 H 2.829162 2.244249 6.199513 3.356499 4.130040 36 H 2.454820 7.142156 10.642651 6.093892 6.854133 37 H 4.420246 8.619938 11.417838 6.630122 7.275144 38 H 6.774908 10.722390 12.778834 8.048627 8.790014 39 H 7.120350 9.737217 9.938532 5.872208 7.468969 40 H 4.915379 7.350877 8.113817 3.694188 5.616599 41 H 6.586024 4.512588 2.588242 2.256095 3.703533 42 H 8.827698 4.507116 2.584710 5.983616 6.025984 43 H 7.277504 2.555261 4.507296 5.756749 5.379098 44 H 4.107104 2.295196 6.117088 3.357882 2.080396 45 H 3.526734 3.831801 6.739164 2.716424 2.043909 46 H 4.207728 4.675073 5.557533 2.569204 5.122012 47 H 3.480713 4.404618 6.602550 3.911532 5.938933 48 H 4.616657 3.535901 4.887652 3.292833 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445108 6.412505 0.000000 9 N 9.187315 11.286104 7.630625 0.000000 10 C 1.319265 1.359560 5.729225 9.974809 0.000000 11 C 2.202693 1.318435 5.644426 11.343505 2.086656 12 C 2.429664 3.600910 3.344639 10.006666 3.469312 13 C 3.282594 4.356156 2.974262 10.028019 4.252070 14 C 4.606274 5.853761 2.479594 10.053842 5.702871 15 C 5.699472 6.843736 3.168283 10.355964 6.710114 16 C 4.722612 6.413069 1.300666 8.886851 5.981876 17 C 6.062964 8.056215 2.307917 7.753813 7.380567 18 C 5.262727 7.371940 1.381134 6.861522 6.567219 19 C 8.257931 10.411293 6.490062 1.157518 9.128558 20 C 5.646142 7.875322 2.466388 5.387254 6.872054 21 C 6.556759 8.807328 3.730868 4.830889 7.746916 22 C 7.279032 9.533150 4.876363 3.507831 8.363884 23 C 7.197608 9.411579 5.083731 2.596176 8.185873 24 C 6.375813 8.542299 4.250995 3.510536 7.358303 25 C 5.544819 7.731810 2.869670 4.834194 6.657073 26 C 3.988902 4.265093 4.440783 11.390521 4.584014 27 C 4.333700 4.299247 5.228583 11.614019 4.653613 28 C 5.404189 4.840020 6.577389 12.945493 5.479062 29 C 6.098809 5.321207 7.231383 14.002406 6.168830 30 C 5.859215 5.289539 6.687667 13.825575 6.115630 31 C 4.871779 4.781385 5.350091 12.581149 5.372567 32 H 2.098721 2.151035 6.354857 9.693609 1.080432 33 H 3.230820 2.148826 6.125853 12.279293 3.148068 34 H 3.145737 4.894209 2.016430 8.195082 4.254637 35 H 5.106459 6.114422 3.321551 10.946518 6.145307 36 H 6.938795 8.956986 3.349986 7.703601 8.245708 37 H 6.922210 9.127499 4.066650 5.637191 8.139921 38 H 8.110602 10.349058 5.836240 3.483979 9.167638 39 H 6.634347 8.688168 4.894491 3.489083 7.492639 40 H 5.128692 7.204184 2.519696 5.651248 6.210572 41 H 4.122002 4.353680 4.999508 10.842396 4.442599 42 H 7.036571 6.029480 8.306982 15.014310 6.979288 43 H 6.656191 5.978992 7.432213 14.713282 6.893959 44 H 3.259951 3.978604 4.038759 10.910579 4.128325 45 H 2.506878 4.192597 2.724900 9.139379 3.744304 46 H 5.565108 6.844475 2.972847 9.620334 6.558384 47 H 6.612050 7.847642 3.467776 10.532185 7.686548 48 H 6.028864 6.828324 4.173122 11.315518 6.889998 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332634 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823319 3.914571 2.549921 1.534528 0.000000 16 C 5.431432 2.956390 2.519684 1.506435 2.483362 17 C 7.213066 4.762408 4.813716 3.913962 4.678818 18 C 6.666182 4.352934 4.273117 3.670948 4.347261 19 C 10.383271 8.933416 8.947526 8.927207 9.260063 20 C 7.384672 5.330351 5.292966 4.938429 5.479201 21 C 8.371004 6.359997 6.527517 6.144265 6.769310 22 C 9.253996 7.440820 7.598717 7.344158 7.883430 23 C 9.254771 7.635173 7.637342 7.540662 7.923019 24 C 8.372364 6.804371 6.617729 6.603145 6.862494 25 C 7.391599 5.607090 5.360128 5.240017 5.551714 26 C 3.205162 2.505047 1.524031 2.531403 3.009773 27 C 3.568168 3.563118 2.535887 3.625758 3.681613 28 C 4.203036 4.693195 3.806573 4.771997 4.693533 29 C 4.523693 5.048762 4.346820 5.122780 5.147424 30 C 4.237500 4.365209 3.842852 4.415302 4.688996 31 C 3.584153 3.090219 2.554047 3.111838 3.649196 32 H 3.129567 4.454426 5.178360 6.606809 7.553486 33 H 1.081597 2.861585 3.525860 4.817417 5.837183 34 H 4.281828 2.622215 1.931532 2.536920 3.106729 35 H 4.895393 2.768314 2.165949 1.093334 2.160867 36 H 8.138450 5.720351 5.872009 4.950007 5.679404 37 H 8.606620 6.502848 6.806559 6.303112 7.046351 38 H 10.092311 8.299544 8.558220 8.276059 8.865643 39 H 8.626576 7.271506 6.969348 7.084826 7.205649 40 H 6.838667 5.127658 4.648717 4.614746 4.772548 41 H 3.859462 3.810868 2.736482 3.877214 3.825179 42 H 5.346912 6.093337 5.429671 6.175237 6.117887 43 H 4.902186 5.042142 4.687620 5.084948 5.405949 44 H 2.748667 1.091606 2.187455 2.818663 4.240888 45 H 3.314490 1.091668 2.179274 2.761069 4.184078 46 H 5.981079 4.192753 2.765394 2.163005 1.091741 47 H 6.787349 4.713555 3.502546 2.171211 1.092239 48 H 5.787569 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229740 0.000000 21 C 4.715819 3.026316 2.502251 3.721980 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937616 3.764482 2.456426 2.420365 25 C 4.154519 3.757126 2.486619 3.724069 1.399826 26 C 3.861387 6.237268 5.764050 10.336350 6.786026 27 C 4.890334 7.259063 6.597023 10.623138 7.434018 28 C 6.140719 8.543339 7.946923 11.972652 8.815744 29 C 6.575366 8.973368 8.566075 12.990131 9.583936 30 C 5.852804 8.173541 7.947323 12.764374 9.096517 31 C 4.503732 6.807728 6.584547 11.501018 7.754053 32 H 6.771826 7.995983 7.091431 8.940674 7.186797 33 H 5.693865 7.604678 7.196165 11.288441 8.065644 34 H 2.522475 4.278917 3.262419 7.142191 3.856184 35 H 2.120273 4.255641 4.327230 9.806261 5.702960 36 H 3.489925 1.079692 2.208382 6.599956 2.934400 37 H 4.817357 2.737931 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772836 4.023321 2.683260 4.600322 2.149140 41 H 4.929958 7.191076 6.352621 9.895159 7.004761 42 H 7.641057 10.040346 9.644634 14.016554 10.657953 43 H 6.484417 8.709543 8.627263 13.634109 9.850252 44 H 3.351609 5.078097 4.946094 9.820993 6.065583 45 H 2.564224 3.917451 3.498404 8.054306 4.423339 46 H 2.756048 4.794581 4.179188 8.561102 5.074710 47 H 2.696660 4.495624 4.398063 9.428285 5.583273 48 H 3.437404 5.712070 5.401926 10.235685 6.524949 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043167 9.094187 9.062684 7.972180 6.755460 27 C 8.751706 9.673147 9.446130 8.242708 7.147608 28 C 10.133503 11.059486 10.815944 9.594846 8.519477 29 C 10.860039 11.885013 11.770825 10.608552 9.453290 30 C 10.304276 11.426032 11.472667 10.406421 9.166398 31 C 8.939916 10.082324 10.183431 9.165269 7.896524 32 H 7.977249 8.427339 8.140710 7.360335 6.849367 33 H 9.077000 10.046672 10.108098 9.211304 8.148992 34 H 5.175501 6.058439 5.889982 4.774803 3.598505 35 H 6.796188 8.068382 8.396182 7.547220 6.170878 36 H 2.926054 4.245386 5.259627 5.274998 4.279023 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344025 9.150904 8.790036 7.531577 6.537533 42 H 11.939719 12.955287 12.815458 11.634108 10.498752 43 H 11.007178 12.180938 12.313813 11.297214 10.025323 44 H 7.008921 8.169840 8.492954 7.737000 6.502724 45 H 5.355594 6.449351 6.740533 6.029440 4.845744 46 H 6.432130 7.417498 7.287110 6.130094 4.898555 47 H 6.784369 7.936841 8.077412 7.109329 5.797390 48 H 7.829516 8.930535 8.921480 7.809959 6.527722 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555783 5.486449 6.282406 7.062441 7.116617 33 H 3.026000 3.484095 3.852035 3.854815 3.435910 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020296 4.968305 5.018287 4.062168 36 H 7.288106 8.332773 9.610356 10.006591 9.160146 37 H 8.325705 9.172538 10.535569 11.145384 10.466060 38 H 10.066714 10.690405 12.076602 12.870377 12.364812 39 H 8.213280 8.302457 9.607617 10.716234 10.653844 40 H 5.948217 6.225149 7.577976 8.564193 8.370339 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973917 4.898679 4.949038 4.018684 45 H 3.456499 4.470858 5.686998 6.109058 5.412054 46 H 3.350396 3.701921 4.812322 5.528510 5.299701 47 H 4.010669 4.736858 5.666154 6.000053 5.444447 48 H 2.669737 3.181402 3.947202 4.292495 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411555 0.000000 33 H 2.987867 4.162497 0.000000 34 H 4.436404 4.881007 4.865385 0.000000 35 H 2.792149 7.124611 4.746488 3.537606 0.000000 36 H 7.798883 8.815332 8.533834 5.318127 5.198802 37 H 9.084052 8.440390 9.244487 5.702677 6.800878 38 H 11.008033 9.191787 10.887739 7.081060 8.937805 39 H 9.484281 7.399872 9.493949 5.053158 8.091922 40 H 7.156013 6.464192 7.559694 2.810592 5.629112 41 H 3.371465 5.128773 4.055743 3.180202 4.515089 42 H 3.388367 7.825386 4.616148 6.935453 6.025880 43 H 2.133801 7.914567 3.969327 6.558044 4.529360 44 H 2.787700 5.163008 2.714202 3.617903 2.592947 45 H 4.094692 4.590165 3.807015 2.510081 3.091212 46 H 4.293679 7.291120 6.156091 2.657903 3.062331 47 H 4.447391 8.528200 6.766033 3.933988 2.517889 48 H 3.119815 7.773040 5.643901 3.751425 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309959 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289128 4.958116 4.298251 0.000000 40 H 4.746982 4.295629 4.958571 2.481846 0.000000 41 H 8.267795 8.877824 10.191182 7.486495 5.567693 42 H 11.068913 12.228520 13.944784 11.703260 9.590505 43 H 9.643809 11.082721 13.086145 11.599314 9.274015 44 H 5.965994 7.004344 8.971561 8.267255 6.075407 45 H 4.824976 5.459926 7.269934 6.604388 4.538210 46 H 5.807194 6.867846 8.445869 6.358123 4.011342 47 H 5.388595 6.974380 8.872155 7.525467 5.128697 48 H 6.710524 8.108405 9.923091 8.076557 5.683613 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945761 4.491572 0.000000 45 H 4.550930 7.164020 6.059296 1.779293 0.000000 46 H 3.530797 6.493095 6.136210 4.755741 4.369447 47 H 4.902372 6.922403 6.029081 4.927153 4.844573 48 H 3.520053 5.196625 4.635345 4.446889 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722977 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216834782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000021 0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3182. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 960. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2414 612. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000013 -0.000004335 -0.000002141 2 9 -0.000001164 -0.000001835 -0.000000532 3 9 0.000001999 0.000004332 0.000001517 4 8 0.000000727 0.000001201 0.000000398 5 7 -0.000002826 0.000001267 0.000001360 6 7 -0.000002927 0.000001697 0.000001871 7 7 -0.000004187 0.000003314 0.000002897 8 7 0.000000873 -0.000001284 -0.000000771 9 7 0.000001263 0.000001536 0.000000454 10 6 -0.000003732 0.000003264 0.000002666 11 6 -0.000003614 0.000001811 0.000002003 12 6 -0.000001978 -0.000000350 0.000000457 13 6 -0.000000050 -0.000000051 0.000000137 14 6 0.000000967 -0.000001484 -0.000001064 15 6 0.000002834 -0.000001182 -0.000001477 16 6 0.000000545 -0.000002189 -0.000001270 17 6 0.000000026 -0.000003985 -0.000001908 18 6 0.000000432 -0.000002218 -0.000001303 19 6 0.000001112 0.000000895 0.000000110 20 6 0.000000517 -0.000001438 -0.000000852 21 6 -0.000000204 -0.000002173 -0.000001095 22 6 -0.000000108 -0.000001425 -0.000000637 23 6 0.000000887 0.000000127 -0.000000181 24 6 0.000001661 0.000000949 -0.000000281 25 6 0.000001504 0.000000091 -0.000000418 26 6 0.000000250 0.000000719 0.000000239 27 6 0.000001074 0.000002226 0.000000774 28 6 0.000001138 0.000002858 0.000000994 29 6 0.000000573 0.000001866 0.000000754 30 6 -0.000000186 0.000000280 0.000000199 31 6 -0.000000403 -0.000000285 -0.000000119 32 1 -0.000004059 0.000004171 0.000003339 33 1 -0.000003461 0.000001352 0.000001830 34 1 0.000000713 0.000000873 0.000000167 35 1 0.000000317 -0.000002512 -0.000001317 36 1 -0.000000262 -0.000004918 -0.000002313 37 1 -0.000000877 -0.000003450 -0.000001427 38 1 -0.000000577 -0.000002075 -0.000000817 39 1 0.000002376 0.000002135 0.000000334 40 1 0.000002055 0.000000755 -0.000000249 41 1 0.000001498 0.000003020 0.000001024 42 1 0.000000739 0.000002363 0.000000944 43 1 -0.000000719 -0.000000532 -0.000000019 44 1 -0.000002604 -0.000001323 0.000000190 45 1 -0.000002257 -0.000000824 0.000000271 46 1 0.000003477 -0.000000207 -0.000001153 47 1 0.000003525 -0.000002255 -0.000002215 48 1 0.000003126 -0.000000772 -0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004918 RMS 0.000001851 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 0.000000072 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 70 DE= -3.82D-11 DEPred=-1.20D-11 R= 3.18D+00 Trust test= 3.18D+00 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00278 0.00359 0.00412 0.00697 Eigenvalues --- 0.00962 0.01009 0.01216 0.01350 0.01615 Eigenvalues --- 0.01654 0.01812 0.01898 0.02087 0.02102 Eigenvalues --- 0.02151 0.02161 0.02187 0.02195 0.02200 Eigenvalues --- 0.02210 0.02216 0.02222 0.02234 0.02240 Eigenvalues --- 0.02255 0.02265 0.02266 0.02295 0.02416 Eigenvalues --- 0.02486 0.02606 0.03279 0.03709 0.04502 Eigenvalues --- 0.04891 0.04965 0.05450 0.05551 0.05656 Eigenvalues --- 0.05671 0.05885 0.06519 0.06792 0.07270 Eigenvalues --- 0.08117 0.08254 0.08544 0.09562 0.12765 Eigenvalues --- 0.14656 0.15240 0.15847 0.15941 0.15984 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16022 0.16030 0.16111 0.16742 0.17549 Eigenvalues --- 0.18818 0.19839 0.21379 0.21895 0.22021 Eigenvalues --- 0.22827 0.22903 0.23220 0.23730 0.24185 Eigenvalues --- 0.24566 0.24665 0.24780 0.24982 0.24992 Eigenvalues --- 0.25133 0.25560 0.25931 0.26305 0.27715 Eigenvalues --- 0.29083 0.29225 0.29508 0.30571 0.31528 Eigenvalues --- 0.33190 0.33642 0.34055 0.34544 0.34565 Eigenvalues --- 0.34657 0.34721 0.34991 0.35389 0.35485 Eigenvalues --- 0.35500 0.35530 0.35544 0.35578 0.35681 Eigenvalues --- 0.35764 0.35893 0.36167 0.36327 0.37529 Eigenvalues --- 0.38517 0.38916 0.40152 0.42426 0.42526 Eigenvalues --- 0.43004 0.43568 0.45799 0.46028 0.46523 Eigenvalues --- 0.46882 0.47004 0.47321 0.47497 0.47756 Eigenvalues --- 0.48058 0.48824 0.50127 0.50312 0.52383 Eigenvalues --- 0.53049 0.53825 0.54183 0.56440 0.60042 Eigenvalues --- 0.64728 0.68113 1.29728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.28011377D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66049744D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 -0.00000 -0.00000 1.93095 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92530 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 -0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 -0.00000 0.00000 -0.00000 -0.00000 2.24516 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 -0.00000 0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 0.00000 0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12997 A68 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 -0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 -0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 0.00000 0.00000 0.00000 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-0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.563561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963354 7.933967 6.651623 2 9 0 -2.033475 10.791900 2.892953 3 9 0 2.330436 9.570836 -0.073272 4 8 0 1.107540 8.410812 4.416111 5 7 0 1.139993 11.152610 5.064388 6 7 0 2.168777 10.875885 5.890077 7 7 0 2.738503 12.508563 4.434595 8 7 0 -0.478883 7.355802 6.488326 9 7 0 3.707009 4.241719 12.056741 10 6 0 3.100296 11.713515 5.476423 11 6 0 1.500046 12.121416 4.200904 12 6 0 -0.086688 10.387058 5.130339 13 6 0 -0.047046 9.169774 4.171168 14 6 0 -1.327771 8.298325 4.357731 15 6 0 -1.293611 7.068911 3.440044 16 6 0 -1.457888 7.852529 5.790798 17 6 0 -2.195280 7.250109 8.027576 18 6 0 -0.874480 7.014104 7.766715 19 6 0 2.936079 4.714024 11.333938 20 6 0 0.108858 6.431820 8.698278 21 6 0 -0.140708 6.388315 10.075658 22 6 0 0.780887 5.823579 10.943005 23 6 0 1.975856 5.299572 10.436807 24 6 0 2.241272 5.346967 9.064432 25 6 0 1.310553 5.910765 8.204374 26 6 0 0.048639 9.668731 2.734311 27 6 0 1.163739 9.371497 1.952152 28 6 0 1.248240 9.869688 0.660847 29 6 0 0.260982 10.664969 0.101234 30 6 0 -0.856137 10.968339 0.872978 31 6 0 -0.940064 10.468434 2.161402 32 1 0 4.072608 11.757354 5.945489 33 1 0 0.833710 12.504676 3.440009 34 1 0 1.010901 8.011534 5.298128 35 1 0 -2.196964 8.913805 4.110614 36 1 0 -2.752104 7.042066 8.928908 37 1 0 -1.053374 6.815324 10.477740 38 1 0 0.587749 5.792870 12.009303 39 1 0 3.170491 4.941032 8.680824 40 1 0 1.505580 5.945953 7.138823 41 1 0 1.961101 8.762101 2.357475 42 1 0 0.371493 11.034103 -0.911197 43 1 0 -1.661399 11.585897 0.492852 44 1 0 -0.929911 11.037448 4.890401 45 1 0 -0.180527 10.044640 6.162658 46 1 0 -0.400364 6.477139 3.649360 47 1 0 -2.176677 6.447444 3.604236 48 1 0 -1.273990 7.375092 2.391683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812490 0.000000 3 F 8.713654 5.416015 0.000000 4 O 4.668733 4.225584 4.795383 0.000000 5 N 5.451279 3.862142 5.505880 2.817583 0.000000 6 N 5.964361 5.162241 6.106621 3.061925 1.347863 7 N 7.638935 5.300507 5.396075 4.410436 2.188717 8 N 2.556078 5.210588 7.473501 2.814935 4.366247 9 N 9.345680 12.642509 13.320347 9.083931 10.160856 10 C 7.241128 5.820593 5.998573 4.000398 2.080186 11 C 6.592625 3.995513 5.046146 3.737507 1.346784 12 C 4.075190 2.993288 5.795367 2.416992 1.447469 13 C 4.023025 2.865489 4.881449 1.403242 2.477608 14 C 2.840745 2.976828 5.885198 2.438606 3.838772 15 C 3.721640 3.835017 5.633537 2.918721 5.023696 16 C 1.736111 4.167578 7.189666 2.963589 4.262299 17 C 1.717803 6.239777 9.565126 5.029764 5.927398 18 C 2.540270 6.274437 8.847246 4.135908 5.337407 19 C 8.191179 11.527674 12.412892 8.053951 9.164529 20 C 3.985440 7.569788 9.577522 4.821902 6.046012 21 C 4.698978 8.635125 10.919514 6.138330 7.032179 22 C 6.073635 9.869558 11.738884 7.028572 7.942649 23 C 6.757473 10.156285 11.350382 6.832464 7.988718 24 C 6.293040 9.274045 10.067108 5.681495 7.135731 25 C 4.977014 7.951050 9.108002 4.543389 6.112736 26 C 5.237064 2.371049 3.619214 2.352038 2.970221 27 C 6.417508 3.622820 2.345904 2.645216 3.585936 28 C 7.574559 4.074608 1.341414 4.031144 4.587895 29 C 7.795018 3.615845 2.347386 4.941259 5.063926 30 C 6.858609 2.344686 3.605920 4.790695 4.646117 31 C 5.538891 1.354749 4.061481 3.675623 3.636215 32 H 8.038761 6.894514 6.636378 4.725459 3.121263 33 H 6.754520 3.384320 4.815678 4.217520 2.135532 34 H 4.199127 4.773210 5.746698 0.972994 3.152406 35 H 2.829163 2.244252 6.199512 3.356498 4.130039 36 H 2.454820 7.142159 10.642657 6.093903 6.854161 37 H 4.420245 8.619905 11.417832 6.630119 7.275115 38 H 6.774907 10.722358 12.778835 8.048625 8.789974 39 H 7.120350 9.737216 9.938560 5.872216 7.468952 40 H 4.915378 7.350886 8.113845 3.694202 5.616602 41 H 6.586028 4.512589 2.588241 2.256093 3.703529 42 H 8.827701 4.507116 2.584710 5.983614 6.025965 43 H 7.277509 2.555261 4.507296 5.756748 5.379077 44 H 4.107115 2.295201 6.117097 3.357882 2.080394 45 H 3.526777 3.831812 6.739158 2.716420 2.043911 46 H 4.207713 4.675079 5.557537 2.569197 5.122015 47 H 3.480686 4.404626 6.602554 3.911526 5.938934 48 H 4.616642 3.535911 4.887656 3.292826 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445108 6.412514 0.000000 9 N 9.187277 11.286090 7.630626 0.000000 10 C 1.319266 1.359559 5.729235 9.974789 0.000000 11 C 2.202693 1.318435 5.644425 11.343478 2.086656 12 C 2.429666 3.600909 3.344616 10.006616 3.469313 13 C 3.282580 4.356167 2.974256 10.028007 4.252067 14 C 4.606272 5.853768 2.479596 10.053846 5.702874 15 C 5.699460 6.843748 3.168298 10.355997 6.710112 16 C 4.722630 6.413084 1.300666 8.886852 5.981897 17 C 6.063015 8.056244 2.307917 7.753812 7.380617 18 C 5.262750 7.371957 1.381134 6.861522 6.567248 19 C 8.257900 10.411283 6.490063 1.157518 9.128545 20 C 5.646147 7.875331 2.466389 5.387254 6.872071 21 C 6.556759 8.807320 3.730864 4.830889 7.746923 22 C 7.279019 9.533136 4.876361 3.507831 8.363882 23 C 7.197586 9.411575 5.083732 2.596176 8.185868 24 C 6.375791 8.542312 4.250998 3.510537 7.358306 25 C 5.544811 7.731831 2.869675 4.834195 6.657086 26 C 3.988867 4.265089 4.440782 11.390515 4.583987 27 C 4.333651 4.299254 5.228585 11.614024 4.653577 28 C 5.404134 4.840012 6.577392 12.945500 5.479013 29 C 6.098759 5.321181 7.231384 14.002406 6.168777 30 C 5.859175 5.289503 6.687666 13.825566 6.115583 31 C 4.871748 4.781359 5.350087 12.581137 5.372532 32 H 2.098721 2.151035 6.354872 9.693597 1.080432 33 H 3.230820 2.148826 6.125850 12.279266 3.148068 34 H 3.145725 4.894239 2.016435 8.195080 4.254648 35 H 5.106461 6.114416 3.321549 10.946516 6.145305 36 H 6.938857 8.957020 3.349986 7.703598 8.245767 37 H 6.922216 9.127481 4.066643 5.637192 8.139928 38 H 8.110587 10.349033 5.836236 3.483978 9.167631 39 H 6.634319 8.688188 4.894497 3.489083 7.492639 40 H 5.128686 7.204221 2.519706 5.651249 6.210593 41 H 4.121951 4.353706 4.999513 10.842408 4.442572 42 H 7.036518 6.029449 8.306984 15.014312 6.979230 43 H 6.656155 5.978945 7.432210 14.713269 6.893911 44 H 3.259957 3.978593 4.038726 10.910517 4.128324 45 H 2.506890 4.192596 2.724871 9.139313 3.744311 46 H 5.565093 6.844498 2.972867 9.620377 6.558385 47 H 6.612044 7.847653 3.467794 10.532227 7.686549 48 H 6.028843 6.828331 4.173134 11.315552 6.889986 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332652 1.550278 0.000000 14 C 4.757853 2.549513 1.560284 0.000000 15 C 5.823336 3.914570 2.549920 1.534528 0.000000 16 C 5.431440 2.956389 2.519685 1.506435 2.483362 17 C 7.213078 4.762415 4.813721 3.913962 4.678813 18 C 6.666185 4.352920 4.273116 3.670949 4.347270 19 C 10.383248 8.933369 8.947515 8.927211 9.260094 20 C 7.384666 5.330323 5.292961 4.938431 5.479218 21 C 8.370977 6.359956 6.527503 6.144262 6.769326 22 C 9.253965 7.440774 7.598702 7.344157 7.883452 23 C 9.254752 7.635129 7.637331 7.540665 7.923046 24 C 8.372364 6.804337 6.617725 6.603152 6.862524 25 C 7.391608 5.607064 5.360128 5.240025 5.551740 26 C 3.205175 2.505047 1.524031 2.531404 3.009777 27 C 3.568198 3.563117 2.535887 3.625759 3.681616 28 C 4.203057 4.693193 3.806573 4.771998 4.693537 29 C 4.523694 5.048763 4.346820 5.122782 5.147430 30 C 4.237485 4.365210 3.842853 4.415304 4.689003 31 C 3.584139 3.090220 2.554047 3.111840 3.649202 32 H 3.129567 4.454427 5.178352 6.606810 7.553480 33 H 1.081597 2.861582 3.525889 4.817426 5.837211 34 H 4.281857 2.622207 1.931531 2.536924 3.106733 35 H 4.895386 2.768317 2.165949 1.093334 2.160867 36 H 8.138465 5.720362 5.872016 4.950008 5.679397 37 H 8.606582 6.502804 6.806540 6.303103 7.046360 38 H 10.092269 8.299492 8.558202 8.276055 8.865664 39 H 8.626587 7.271476 6.969348 7.084837 7.205682 40 H 6.838695 5.127645 4.648726 4.614760 4.772575 41 H 3.859507 3.810866 2.736482 3.877214 3.825180 42 H 5.346911 6.093337 5.429671 6.175239 6.117894 43 H 4.902159 5.042144 4.687621 5.084950 5.405957 44 H 2.748651 1.091606 2.187454 2.818657 4.240885 45 H 3.314485 1.091668 2.179275 2.761077 4.184082 46 H 5.981106 4.192751 2.765393 2.163005 1.091741 47 H 6.787361 4.713556 3.502545 2.171211 1.092239 48 H 5.787585 4.240502 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738447 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229741 0.000000 21 C 4.715815 3.026317 2.502250 3.721980 1.400482 22 C 5.972770 4.403667 3.774441 2.455360 2.420821 23 C 6.316137 5.196861 4.265375 1.438659 2.791084 24 C 5.538800 4.937613 3.764482 2.456427 2.420365 25 C 4.154523 3.757122 2.486618 3.724070 1.399825 26 C 3.861389 6.237272 5.764050 10.336344 6.786024 27 C 4.890336 7.259068 6.597028 10.623142 7.434023 28 C 6.140721 8.543344 7.946927 11.972658 8.815749 29 C 6.575368 8.973371 8.566077 12.990132 9.583938 30 C 5.852805 8.173543 7.947321 12.764366 9.096513 31 C 4.503734 6.807730 6.584545 11.501006 7.754047 32 H 6.771851 7.996047 7.091471 8.940670 7.186827 33 H 5.693865 7.604671 7.196157 11.288416 8.065630 34 H 2.522483 4.278931 3.262429 7.142190 3.856190 35 H 2.120273 4.255641 4.327228 9.806259 5.702958 36 H 3.489926 1.079692 2.208381 6.599952 2.934398 37 H 4.817349 2.737936 2.724184 4.589583 2.159709 38 H 6.862699 5.071779 4.650708 2.671082 3.405947 39 H 6.184736 5.877931 4.636272 2.673106 3.405342 40 H 3.772843 4.023316 2.683259 4.600323 2.149140 41 H 4.929960 7.191083 6.352628 9.895171 7.004770 42 H 7.641059 10.040349 9.644636 14.016556 10.657955 43 H 6.484418 8.709544 8.627260 13.634097 9.850246 44 H 3.351595 5.078087 4.946064 9.820934 6.065541 45 H 2.564231 3.917467 3.498387 8.054243 4.423300 46 H 2.756049 4.794579 4.179201 8.561143 5.074735 47 H 2.696660 4.495615 4.398073 9.428325 5.583295 48 H 3.437404 5.712065 5.401934 10.235717 6.524966 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043156 9.094176 9.062679 7.972184 6.755466 27 C 8.751703 9.673145 9.446135 8.242721 7.147622 28 C 10.133499 11.059484 10.815950 9.594861 8.519492 29 C 10.860030 11.885005 11.770825 10.608563 9.453302 30 C 10.304260 11.426016 11.472660 10.406425 9.166404 31 C 8.939899 10.082306 10.183420 9.165269 7.896527 32 H 7.977274 8.427353 8.140716 7.360343 6.849387 33 H 9.076960 10.046631 10.108076 9.211306 8.149001 34 H 5.175503 6.058439 5.889982 4.774806 3.598511 35 H 6.796179 8.068374 8.396179 7.547224 6.170883 36 H 2.926058 4.245388 5.259624 5.274991 4.279015 37 H 1.084880 2.136479 3.387538 3.874043 3.402142 38 H 2.150392 1.084084 2.154745 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395725 3.874527 3.393474 2.146624 1.083824 41 H 8.344029 9.150909 8.790047 7.531594 6.537550 42 H 11.939711 12.955280 12.815460 11.634121 10.498765 43 H 11.007158 12.180918 12.313803 11.297215 10.025327 44 H 7.008864 8.169778 8.492898 7.736958 6.502690 45 H 5.355545 6.449293 6.740475 6.029389 4.845703 46 H 6.432155 7.417530 7.287147 6.130133 4.898589 47 H 6.784392 7.936871 8.077447 7.109364 5.797419 48 H 7.829530 8.930555 8.921507 7.809990 6.527748 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720080 2.392786 1.384552 32 H 5.555748 5.486398 6.282338 7.062373 7.116561 33 H 3.026042 3.484170 3.852108 3.854861 3.435922 34 H 3.200845 3.615026 5.001344 5.883095 5.640078 35 H 2.739864 4.020294 4.968303 5.018286 4.062168 36 H 7.288111 8.332779 9.610361 10.006595 9.160149 37 H 8.325687 9.172528 10.535557 11.145365 10.466035 38 H 10.066698 10.690398 12.076595 12.870362 12.364790 39 H 8.213289 8.302476 9.607639 10.716252 10.653855 40 H 5.948233 6.225172 7.578000 8.564216 8.370357 41 H 2.149766 1.082329 2.147897 3.406160 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734899 3.973924 4.898687 4.949049 4.018695 45 H 3.456499 4.470853 5.686995 6.109059 5.412059 46 H 3.350399 3.701924 4.812327 5.528516 5.299708 47 H 4.010672 4.736861 5.666159 6.000060 5.444455 48 H 2.669741 3.181406 3.947207 4.292503 3.923326 31 32 33 34 35 31 C 0.000000 32 H 6.411514 0.000000 33 H 2.987874 4.162497 0.000000 34 H 4.436404 4.881014 4.865422 0.000000 35 H 2.792149 7.124610 4.746478 3.537610 0.000000 36 H 7.798887 8.815408 8.533826 5.318142 5.198803 37 H 9.084027 8.440418 9.244430 5.702677 6.800862 38 H 11.008009 9.191798 10.887683 7.081059 8.937794 39 H 9.484288 7.399873 9.493967 5.053162 8.091930 40 H 7.156028 6.464213 7.559728 2.810603 5.629124 41 H 3.371465 5.128727 4.055829 3.180200 4.515087 42 H 3.388367 7.825310 4.616191 6.935452 6.025880 43 H 2.133801 7.914511 3.969314 6.558044 4.529360 44 H 2.787708 5.163009 2.714176 3.617893 2.592943 45 H 4.094698 4.590175 3.807003 2.510066 3.091228 46 H 4.293685 7.291114 6.156132 2.657907 3.062331 47 H 4.447398 8.528199 6.766052 3.933993 2.517889 48 H 3.119824 7.773021 5.643936 3.751427 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309973 0.000000 38 H 4.712105 2.466654 0.000000 39 H 6.289119 4.958116 4.298250 0.000000 40 H 4.746972 4.295628 4.958571 2.481847 0.000000 41 H 8.267802 8.877821 10.191183 7.486518 5.567718 42 H 11.068916 12.228501 13.944770 11.703281 9.590529 43 H 9.643811 11.082692 13.086118 11.599322 9.274031 44 H 5.965988 7.004280 8.971491 8.267218 6.075388 45 H 4.824997 5.459879 7.269873 6.604339 4.538181 46 H 5.807190 6.867865 8.445900 6.358165 4.011375 47 H 5.388583 6.974396 8.872185 7.525506 5.128725 48 H 6.710517 8.108411 9.923110 8.076593 5.683642 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957130 2.531498 0.000000 44 H 4.466639 5.945772 4.491582 0.000000 45 H 4.550922 7.164021 6.059303 1.779293 0.000000 46 H 3.530798 6.493102 6.136217 4.755736 4.369446 47 H 4.902373 6.922410 6.029090 4.927148 4.844580 48 H 3.520053 5.196633 4.635355 4.446890 4.747883 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216897529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000059 -0.000011 0.000006 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2397 623. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000014 -0.000004259 -0.000002035 2 9 -0.000001158 -0.000001889 -0.000000390 3 9 0.000001839 0.000004368 0.000001632 4 8 0.000000803 0.000001207 0.000000754 5 7 -0.000003035 0.000001114 0.000001574 6 7 -0.000003078 0.000002195 0.000002217 7 7 -0.000004160 0.000003342 0.000002842 8 7 0.000000998 -0.000001344 -0.000001130 9 7 0.000001251 0.000001474 0.000000406 10 6 -0.000003730 0.000003040 0.000002554 11 6 -0.000003234 0.000001707 0.000001668 12 6 -0.000001811 -0.000000202 0.000000400 13 6 0.000000094 -0.000000175 0.000000082 14 6 0.000000777 -0.000001541 -0.000001049 15 6 0.000002816 -0.000001254 -0.000001623 16 6 0.000000559 -0.000002120 -0.000001142 17 6 -0.000000075 -0.000003835 -0.000001834 18 6 0.000000404 -0.000002187 -0.000001402 19 6 0.000000818 0.000001151 -0.000000120 20 6 0.000000492 -0.000001404 -0.000000972 21 6 -0.000000145 -0.000002237 -0.000000733 22 6 -0.000000145 -0.000001440 -0.000000723 23 6 0.000001108 -0.000000034 -0.000000114 24 6 0.000001613 0.000000999 -0.000000148 25 6 0.000001801 -0.000000002 -0.000000424 26 6 0.000000201 0.000000746 0.000000134 27 6 0.000000892 0.000002293 0.000000918 28 6 0.000001461 0.000002796 0.000000737 29 6 0.000000466 0.000001885 0.000000847 30 6 -0.000000267 0.000000280 0.000000190 31 6 -0.000000267 -0.000000431 -0.000000104 32 1 -0.000004114 0.000004209 0.000003386 33 1 -0.000003478 0.000001352 0.000001755 34 1 0.000000785 0.000000898 0.000000155 35 1 0.000000294 -0.000002530 -0.000001302 36 1 -0.000000329 -0.000004932 -0.000002298 37 1 -0.000000918 -0.000003492 -0.000001400 38 1 -0.000000641 -0.000002091 -0.000000866 39 1 0.000002358 0.000002159 0.000000290 40 1 0.000002079 0.000000764 -0.000000265 41 1 0.000001495 0.000003061 0.000001019 42 1 0.000000759 0.000002366 0.000000892 43 1 -0.000000749 -0.000000530 -0.000000032 44 1 -0.000002642 -0.000001329 0.000000200 45 1 -0.000002321 -0.000000963 0.000000164 46 1 0.000003424 -0.000000196 -0.000001134 47 1 0.000003559 -0.000002214 -0.000002222 48 1 0.000003136 -0.000000773 -0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004932 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000535 RMS 0.000000111 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 19 71 DE= 4.23D-11 DEPred=-4.56D-11 R=-9.27D-01 Trust test=-9.27D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00261 0.00385 0.00391 0.00694 Eigenvalues --- 0.00996 0.01034 0.01200 0.01339 0.01613 Eigenvalues --- 0.01705 0.01813 0.01905 0.02090 0.02102 Eigenvalues --- 0.02151 0.02161 0.02188 0.02197 0.02201 Eigenvalues --- 0.02210 0.02216 0.02223 0.02234 0.02241 Eigenvalues --- 0.02252 0.02265 0.02267 0.02296 0.02427 Eigenvalues --- 0.02486 0.02666 0.03272 0.03703 0.04533 Eigenvalues --- 0.04899 0.05003 0.05412 0.05565 0.05670 Eigenvalues --- 0.05728 0.05889 0.06527 0.06866 0.07480 Eigenvalues --- 0.08103 0.08256 0.08566 0.09560 0.12757 Eigenvalues --- 0.14907 0.15393 0.15844 0.15949 0.15985 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16021 0.16032 0.16108 0.16805 0.17573 Eigenvalues --- 0.18831 0.19871 0.21489 0.21932 0.22034 Eigenvalues --- 0.22853 0.22933 0.23234 0.23758 0.24151 Eigenvalues --- 0.24593 0.24666 0.24790 0.24959 0.24991 Eigenvalues --- 0.25171 0.25512 0.25932 0.26429 0.27775 Eigenvalues --- 0.29103 0.29355 0.29524 0.30587 0.31519 Eigenvalues --- 0.33229 0.33638 0.34165 0.34532 0.34583 Eigenvalues --- 0.34659 0.34727 0.34990 0.35390 0.35488 Eigenvalues --- 0.35493 0.35534 0.35544 0.35581 0.35687 Eigenvalues --- 0.35744 0.35910 0.36230 0.36301 0.37671 Eigenvalues --- 0.38545 0.39067 0.40139 0.42421 0.42531 Eigenvalues --- 0.43001 0.43524 0.45797 0.46000 0.46528 Eigenvalues --- 0.46808 0.46971 0.47292 0.47442 0.47760 Eigenvalues --- 0.48066 0.48510 0.50231 0.50520 0.52475 Eigenvalues --- 0.53117 0.53851 0.54194 0.56576 0.60114 Eigenvalues --- 0.64763 0.68659 1.29721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.83842761D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57369 0.42631 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 -0.00000 0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 -0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 0.00000 2.94851 R22 2.88000 0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.436658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963349 7.933985 6.651632 2 9 0 -2.033481 10.791892 2.892943 3 9 0 2.330434 9.570823 -0.073274 4 8 0 1.107542 8.410830 4.416121 5 7 0 1.139987 11.152623 5.064390 6 7 0 2.168754 10.875908 5.890103 7 7 0 2.738517 12.508551 4.434596 8 7 0 -0.478881 7.355811 6.488329 9 7 0 3.707006 4.241687 12.056724 10 6 0 3.100287 11.713522 5.476448 11 6 0 1.500062 12.121407 4.200891 12 6 0 -0.086697 10.387075 5.130332 13 6 0 -0.047047 9.169784 4.171170 14 6 0 -1.327769 8.298332 4.357735 15 6 0 -1.293605 7.068914 3.440053 16 6 0 -1.457885 7.852541 5.790803 17 6 0 -2.195275 7.250125 8.027584 18 6 0 -0.874476 7.014115 7.766719 19 6 0 2.936078 4.714001 11.333926 20 6 0 0.108861 6.431823 8.698279 21 6 0 -0.140708 6.388302 10.075658 22 6 0 0.780885 5.823557 10.943000 23 6 0 1.975856 5.299559 10.436799 24 6 0 2.241277 5.346971 9.064425 25 6 0 1.310559 5.910777 8.204372 26 6 0 0.048638 9.668731 2.734309 27 6 0 1.163739 9.371497 1.952153 28 6 0 1.248238 9.869677 0.660843 29 6 0 0.260976 10.664951 0.101225 30 6 0 -0.856144 10.968322 0.872967 31 6 0 -0.940068 10.468426 2.161394 32 1 0 4.072590 11.757365 5.945530 33 1 0 0.833742 12.504656 3.439977 34 1 0 1.010902 8.011553 5.298139 35 1 0 -2.196965 8.913808 4.110615 36 1 0 -2.752098 7.042084 8.928917 37 1 0 -1.053377 6.815303 10.477743 38 1 0 0.587743 5.792834 12.009297 39 1 0 3.170498 4.941042 8.680816 40 1 0 1.505589 5.945977 7.138822 41 1 0 1.961103 8.762106 2.357480 42 1 0 0.371486 11.034078 -0.911209 43 1 0 -1.661408 11.585874 0.492837 44 1 0 -0.929917 11.037464 4.890382 45 1 0 -0.180549 10.044663 6.162652 46 1 0 -0.400357 6.477144 3.649375 47 1 0 -2.176670 6.447446 3.604245 48 1 0 -1.273981 7.375091 2.391691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812487 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668730 4.225583 4.795386 0.000000 5 N 5.451269 3.862150 5.505892 2.817576 0.000000 6 N 5.964337 5.162248 6.106656 3.061928 1.347863 7 N 7.638925 5.300526 5.396080 4.410414 2.188717 8 N 2.556078 5.210589 7.473498 2.814933 4.366247 9 N 9.345679 12.642518 13.320341 9.083929 10.160874 10 C 7.241107 5.820607 5.998603 4.000388 2.080186 11 C 6.592623 3.995530 5.046136 3.737484 1.346784 12 C 4.075184 2.993285 5.795370 2.416992 1.447469 13 C 4.023023 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885196 2.438607 3.838771 15 C 3.721644 3.835012 5.633532 2.918724 5.023696 16 C 1.736111 4.167576 7.189664 2.963588 4.262295 17 C 1.717803 6.239778 9.565123 5.029761 5.927392 18 C 2.540270 6.274439 8.847243 4.135905 5.337405 19 C 8.191179 11.527682 12.412886 8.053949 9.164544 20 C 3.985440 7.569792 9.577518 4.821898 6.046017 21 C 4.698978 8.635137 10.919515 6.138330 7.032193 22 C 6.073634 9.869571 11.738885 7.028572 7.942667 23 C 6.757473 10.156292 11.350377 6.832462 7.988731 24 C 6.293040 9.274045 10.067096 5.681489 7.135735 25 C 4.977014 7.951048 9.107992 4.543382 6.112735 26 C 5.237063 2.371049 3.619214 2.352039 2.970228 27 C 6.417507 3.622820 2.345904 2.645218 3.585944 28 C 7.574557 4.074608 1.341414 4.031147 4.587907 29 C 7.795016 3.615845 2.347386 4.941261 5.063940 30 C 6.858607 2.344686 3.605920 4.790697 4.646131 31 C 5.538889 1.354749 4.061480 3.675623 3.636226 32 H 8.038734 6.894528 6.636420 4.725452 3.121263 33 H 6.754529 3.384342 4.815641 4.217492 2.135532 34 H 4.199122 4.773208 5.746701 0.972994 3.152400 35 H 2.829163 2.244249 6.199511 3.356499 4.130039 36 H 2.454820 7.142160 10.642655 6.093899 6.854154 37 H 4.420245 8.619922 11.417838 6.630123 7.275134 38 H 6.774907 10.722374 12.778838 8.048628 8.789997 39 H 7.120349 9.737213 9.938544 5.872208 7.468952 40 H 4.915378 7.350877 8.113828 3.694189 5.616591 41 H 6.586027 4.512588 2.588241 2.256096 3.703534 42 H 8.827699 4.507116 2.584710 5.983616 6.025980 43 H 7.277507 2.555261 4.507296 5.756749 5.379091 44 H 4.107120 2.295195 6.117091 3.357882 2.080395 45 H 3.526760 3.831802 6.739165 2.716424 2.043911 46 H 4.207715 4.675076 5.557534 2.569202 5.122014 47 H 3.480694 4.404619 6.602547 3.911530 5.938933 48 H 4.616647 3.535906 4.887648 3.292829 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445101 6.412503 0.000000 9 N 9.187291 11.286091 7.630625 0.000000 10 C 1.319266 1.359560 5.729222 9.974792 0.000000 11 C 2.202693 1.318435 5.644422 11.343488 2.086656 12 C 2.429665 3.600909 3.344626 10.006642 3.469312 13 C 3.282585 4.356160 2.974258 10.028012 4.252066 14 C 4.606270 5.853763 2.479595 10.053843 5.702870 15 C 5.699463 6.843740 3.168292 10.355981 6.710110 16 C 4.722618 6.413075 1.300666 8.886851 5.981883 17 C 6.062992 8.056234 2.307917 7.753811 7.380595 18 C 5.262735 7.371947 1.381134 6.861521 6.567230 19 C 8.257910 10.411282 6.490062 1.157518 9.128544 20 C 5.646140 7.875323 2.466388 5.387253 6.872057 21 C 6.556759 8.807325 3.730866 4.830889 7.746919 22 C 7.279025 9.533142 4.876362 3.507831 8.363881 23 C 7.197591 9.411571 5.083731 2.596176 8.185863 24 C 6.375792 8.542295 4.250996 3.510536 7.358292 25 C 5.544805 7.731811 2.869673 4.834194 6.657067 26 C 3.988885 4.265092 4.440782 11.390517 4.584000 27 C 4.333678 4.299252 5.228583 11.614022 4.653596 28 C 5.404166 4.840021 6.577390 12.945498 5.479041 29 C 6.098789 5.321201 7.231382 14.002406 6.168809 30 C 5.859198 5.289527 6.687665 13.825570 6.115611 31 C 4.871764 4.781375 5.350087 12.581142 5.372552 32 H 2.098721 2.151035 6.354855 9.693593 1.080432 33 H 3.230820 2.148826 6.125850 12.279277 3.148068 34 H 3.145723 4.894217 2.016433 8.195080 4.254633 35 H 5.106458 6.114420 3.321549 10.946517 6.145305 36 H 6.938831 8.957011 3.349986 7.703598 8.245743 37 H 6.922217 9.127495 4.066646 5.637191 8.139928 38 H 8.110596 10.349048 5.836238 3.483979 9.167636 39 H 6.634319 8.688163 4.894494 3.489082 7.492622 40 H 5.128674 7.204188 2.519701 5.651248 6.210565 41 H 4.121978 4.353693 4.999510 10.842403 4.442585 42 H 7.036550 6.029473 8.306981 15.014312 6.979266 43 H 6.656176 5.978976 7.432209 14.713274 6.893940 44 H 3.259955 3.978599 4.038742 10.910550 4.128325 45 H 2.506886 4.192597 2.724883 9.139349 3.744309 46 H 5.565098 6.844485 2.972858 9.620354 6.558381 47 H 6.612044 7.847646 3.467789 10.532209 7.686545 48 H 6.028850 6.828325 4.173129 11.315534 6.889987 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332643 1.550278 0.000000 14 C 4.757850 2.549513 1.560284 0.000000 15 C 5.823327 3.914571 2.549920 1.534528 0.000000 16 C 5.431436 2.956390 2.519684 1.506435 2.483362 17 C 7.213077 4.762417 4.813721 3.913962 4.678813 18 C 6.666183 4.352929 4.273117 3.670948 4.347265 19 C 10.383255 8.933393 8.947520 8.927209 9.260079 20 C 7.384667 5.330338 5.292963 4.938430 5.479210 21 C 8.370992 6.359980 6.527511 6.144264 6.769317 22 C 9.253982 7.440800 7.598710 7.344158 7.883441 23 C 9.254758 7.635151 7.637336 7.540664 7.923033 24 C 8.372357 6.804352 6.617725 6.603148 6.862510 25 C 7.391597 5.607075 5.360125 5.240020 5.551728 26 C 3.205170 2.505047 1.524031 2.531403 3.009774 27 C 3.568185 3.563119 2.535887 3.625758 3.681613 28 C 4.203051 4.693196 3.806574 4.771996 4.693532 29 C 4.523700 5.048763 4.346820 5.122779 5.147424 30 C 4.237498 4.365210 3.842853 4.415301 4.688997 31 C 3.584150 3.090219 2.554047 3.111838 3.649197 32 H 3.129567 4.454426 5.178352 6.606805 7.553478 33 H 1.081597 2.861584 3.525876 4.817424 5.837200 34 H 4.281838 2.622210 1.931532 2.536924 3.106735 35 H 4.895391 2.768315 2.165949 1.093334 2.160867 36 H 8.138466 5.720365 5.872016 4.950008 5.679397 37 H 8.606606 6.502832 6.806552 6.303107 7.046354 38 H 10.092293 8.299523 8.558212 8.276057 8.865653 39 H 8.626571 7.271487 6.969344 7.084831 7.205668 40 H 6.838670 5.127646 4.648717 4.614752 4.772564 41 H 3.859485 3.810869 2.736482 3.877214 3.825178 42 H 5.346918 6.093338 5.429672 6.175237 6.117887 43 H 4.902179 5.042143 4.687620 5.084947 5.405950 44 H 2.748659 1.091605 2.187454 2.818660 4.240886 45 H 3.314488 1.091668 2.179275 2.761071 4.184079 46 H 5.981093 4.192753 2.765395 2.163005 1.091741 47 H 6.787355 4.713555 3.502545 2.171211 1.092239 48 H 5.787576 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026316 2.502250 3.721980 1.400483 22 C 5.972771 4.403666 3.774441 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538798 4.937614 3.764482 2.456426 2.420365 25 C 4.154521 3.757124 2.486619 3.724069 1.399826 26 C 3.861388 6.237271 5.764050 10.336347 6.786025 27 C 4.890335 7.259067 6.597026 10.623141 7.434021 28 C 6.140719 8.543342 7.946925 11.972656 8.815747 29 C 6.575366 8.973370 8.566075 12.990132 9.583937 30 C 5.852803 8.173543 7.947321 12.764370 9.096514 31 C 4.503732 6.807730 6.584545 11.501011 7.754049 32 H 6.771834 7.996016 7.091446 8.940662 7.186805 33 H 5.693867 7.604681 7.196163 11.288426 8.065637 34 H 2.522481 4.278926 3.262425 7.142190 3.856187 35 H 2.120273 4.255642 4.327228 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599952 2.934399 37 H 4.817353 2.737933 2.724185 4.589582 2.159709 38 H 6.862700 5.071777 4.650708 2.671082 3.405947 39 H 6.184733 5.877933 4.636272 2.673106 3.405342 40 H 3.772839 4.023319 2.683260 4.600322 2.149140 41 H 4.929959 7.191081 6.352625 9.895166 7.004767 42 H 7.641057 10.040348 9.644634 14.016556 10.657954 43 H 6.484416 8.709544 8.627260 13.634102 9.850248 44 H 3.351604 5.078101 4.946083 9.820965 6.065565 45 H 2.564227 3.917464 3.498398 8.054277 4.423321 46 H 2.756047 4.794574 4.179192 8.561121 5.074721 47 H 2.696661 4.495616 4.398069 9.428308 5.583286 48 H 3.437404 5.712066 5.401929 10.235700 6.524957 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043163 9.094183 9.062681 7.972180 6.755461 27 C 8.751707 9.673148 9.446133 8.242713 7.147614 28 C 10.133503 11.059487 10.815948 9.594852 8.519484 29 C 10.860036 11.885011 11.770825 10.608556 9.453294 30 C 10.304269 11.426025 11.472663 10.406421 9.166399 31 C 8.939909 10.082316 10.183425 9.165266 7.896523 32 H 7.977259 8.427342 8.140703 7.360323 6.849362 33 H 9.076982 10.046653 10.108085 9.211300 8.148991 34 H 5.175503 6.058440 5.889981 4.774802 3.598506 35 H 6.796183 8.068378 8.396180 7.547221 6.170880 36 H 2.926055 4.245386 5.259625 5.274994 4.279019 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344030 9.150910 8.790043 7.531585 6.537540 42 H 11.939716 12.955285 12.815460 11.634113 10.498757 43 H 11.007168 12.180928 12.313807 11.297212 10.025323 44 H 7.008898 8.169814 8.492928 7.736978 6.502706 45 H 5.355574 6.449327 6.740506 6.029414 4.845723 46 H 6.432140 7.417512 7.287127 6.130114 4.898572 47 H 6.784381 7.936857 8.077432 7.109351 5.797409 48 H 7.829522 8.930544 8.921493 7.809974 6.527735 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555764 5.486424 6.282376 7.062412 7.116593 33 H 3.026025 3.484137 3.852078 3.854846 3.435924 34 H 3.200846 3.615028 5.001347 5.883096 5.640079 35 H 2.739864 4.020294 4.968303 5.018285 4.062166 36 H 7.288111 8.332777 9.610360 10.006594 9.160148 37 H 8.325698 9.172536 10.535566 11.145377 10.466049 38 H 10.066708 10.690405 12.076602 12.870372 12.364803 39 H 8.213281 8.302464 9.607626 10.716241 10.653847 40 H 5.948221 6.225157 7.577985 8.564201 8.370345 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734895 3.973919 4.898682 4.949042 4.018687 45 H 3.456499 4.470858 5.686999 6.109059 5.412056 46 H 3.350398 3.701923 4.812324 5.528512 5.299704 47 H 4.010669 4.736857 5.666152 6.000051 5.444446 48 H 2.669737 3.181400 3.947199 4.292494 3.923318 31 32 33 34 35 31 C 0.000000 32 H 6.411536 0.000000 33 H 2.987877 4.162497 0.000000 34 H 4.436404 4.880999 4.865401 0.000000 35 H 2.792148 7.124608 4.746486 3.537610 0.000000 36 H 7.798887 8.815374 8.533839 5.318137 5.198803 37 H 9.084041 8.440406 9.244464 5.702679 6.800870 38 H 11.008023 9.191793 10.887715 7.081061 8.937799 39 H 9.484281 7.399852 9.493950 5.053157 8.091925 40 H 7.156017 6.464183 7.559703 2.810593 5.629117 41 H 3.371464 5.128748 4.055789 3.180203 4.515088 42 H 3.388367 7.825355 4.616178 6.935454 6.025878 43 H 2.133801 7.914544 3.969329 6.558044 4.529358 44 H 2.787702 5.163010 2.714189 3.617898 2.592945 45 H 4.094693 4.590172 3.807009 2.510074 3.091217 46 H 4.293682 7.291112 6.156115 2.657910 3.062331 47 H 4.447391 8.528195 6.766045 3.933996 2.517888 48 H 3.119817 7.773025 5.643921 3.751428 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309966 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289123 4.958116 4.298251 0.000000 40 H 4.746977 4.295629 4.958571 2.481846 0.000000 41 H 8.267800 8.877826 10.191186 7.486504 5.567702 42 H 11.068915 12.228513 13.944780 11.703268 9.590514 43 H 9.643811 11.082707 13.086132 11.599315 9.274019 44 H 5.966002 7.004320 8.971533 8.267234 6.075394 45 H 4.824994 5.459908 7.269909 6.604362 4.538192 46 H 5.807185 6.867852 8.445882 6.358145 4.011360 47 H 5.388584 6.974387 8.872170 7.525492 5.128717 48 H 6.710518 8.108407 9.923100 8.076576 5.683628 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945765 4.491574 0.000000 45 H 4.550930 7.164021 6.059298 1.779292 0.000000 46 H 3.530798 6.493097 6.136212 4.755739 4.369447 47 H 4.902371 6.922400 6.029080 4.927150 4.844576 48 H 3.520049 5.196624 4.635347 4.446889 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216845241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000031 0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3153. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3506 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3153. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000004 -0.000004298 -0.000002123 2 9 -0.000001154 -0.000001854 -0.000000546 3 9 0.000001930 0.000004369 0.000001567 4 8 0.000000775 0.000001319 0.000000323 5 7 -0.000002880 0.000001207 0.000001264 6 7 -0.000002875 0.000001802 0.000001929 7 7 -0.000004354 0.000003154 0.000002847 8 7 0.000000813 -0.000001382 -0.000000783 9 7 0.000001263 0.000001571 0.000000445 10 6 -0.000003708 0.000003298 0.000002760 11 6 -0.000003337 0.000001977 0.000002023 12 6 -0.000002052 -0.000000452 0.000000408 13 6 -0.000000033 0.000000032 0.000000071 14 6 0.000000905 -0.000001585 -0.000001051 15 6 0.000002887 -0.000001153 -0.000001436 16 6 0.000000508 -0.000002200 -0.000001355 17 6 0.000000092 -0.000003920 -0.000001973 18 6 0.000000439 -0.000002283 -0.000001169 19 6 0.000000875 0.000001000 -0.000000072 20 6 0.000000575 -0.000001434 -0.000000911 21 6 -0.000000137 -0.000002241 -0.000001128 22 6 0.000000131 -0.000001501 -0.000000772 23 6 0.000001001 0.000000074 -0.000000194 24 6 0.000001621 0.000000897 0.000000106 25 6 0.000001422 0.000000153 -0.000000324 26 6 0.000000168 0.000000630 0.000000331 27 6 0.000001158 0.000002205 0.000000671 28 6 0.000001169 0.000002850 0.000000972 29 6 0.000000581 0.000001862 0.000000789 30 6 -0.000000141 0.000000254 0.000000176 31 6 -0.000000530 -0.000000176 -0.000000093 32 1 -0.000004064 0.000004194 0.000003329 33 1 -0.000003494 0.000001298 0.000001811 34 1 0.000000669 0.000000822 0.000000265 35 1 0.000000313 -0.000002457 -0.000001334 36 1 -0.000000260 -0.000004877 -0.000002347 37 1 -0.000000887 -0.000003448 -0.000001417 38 1 -0.000000575 -0.000002064 -0.000000860 39 1 0.000002308 0.000002163 0.000000333 40 1 0.000002051 0.000000746 -0.000000279 41 1 0.000001525 0.000003012 0.000001051 42 1 0.000000737 0.000002359 0.000000973 43 1 -0.000000694 -0.000000542 -0.000000018 44 1 -0.000002649 -0.000001249 0.000000162 45 1 -0.000002170 -0.000000888 0.000000314 46 1 0.000003458 -0.000000213 -0.000001173 47 1 0.000003501 -0.000002273 -0.000002201 48 1 0.000003122 -0.000000758 -0.000001365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004877 RMS 0.000001851 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 0.000000063 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 19 72 DE= -9.37D-11 DEPred=-3.44D-11 R= 2.73D+00 Trust test= 2.73D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00265 0.00302 0.00391 0.00690 Eigenvalues --- 0.00956 0.00998 0.01209 0.01343 0.01614 Eigenvalues --- 0.01632 0.01808 0.01891 0.02083 0.02102 Eigenvalues --- 0.02151 0.02161 0.02186 0.02196 0.02200 Eigenvalues --- 0.02210 0.02215 0.02223 0.02234 0.02240 Eigenvalues --- 0.02256 0.02265 0.02268 0.02295 0.02417 Eigenvalues --- 0.02483 0.02581 0.03259 0.03708 0.04525 Eigenvalues --- 0.04907 0.04973 0.05444 0.05554 0.05650 Eigenvalues --- 0.05673 0.05883 0.06523 0.06832 0.07213 Eigenvalues --- 0.08107 0.08253 0.08566 0.09609 0.12737 Eigenvalues --- 0.14624 0.15315 0.15840 0.15944 0.15986 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16020 0.16033 0.16128 0.16767 0.17587 Eigenvalues --- 0.18812 0.19850 0.21473 0.21894 0.22027 Eigenvalues --- 0.22799 0.22912 0.23257 0.23754 0.24177 Eigenvalues --- 0.24589 0.24658 0.24816 0.24962 0.24989 Eigenvalues --- 0.25151 0.25548 0.25934 0.26437 0.27742 Eigenvalues --- 0.29102 0.29245 0.29515 0.30550 0.31621 Eigenvalues --- 0.33203 0.33713 0.34135 0.34558 0.34578 Eigenvalues --- 0.34659 0.34721 0.34995 0.35389 0.35486 Eigenvalues --- 0.35498 0.35535 0.35544 0.35579 0.35692 Eigenvalues --- 0.35752 0.35914 0.36215 0.36313 0.37766 Eigenvalues --- 0.38774 0.39086 0.40284 0.42415 0.42531 Eigenvalues --- 0.43018 0.43509 0.45801 0.46003 0.46526 Eigenvalues --- 0.46868 0.46978 0.47308 0.47467 0.47759 Eigenvalues --- 0.48062 0.49000 0.50149 0.50386 0.52327 Eigenvalues --- 0.53059 0.53844 0.54280 0.56571 0.60074 Eigenvalues --- 0.64727 0.68363 1.29783 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-8.23157214D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62216 0.37784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 -0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 -0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 -0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 0.00000 -0.00000 2.62039 R46 2.04531 0.00000 -0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 -0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 -0.00000 0.00000 0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 -0.00000 0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 -0.00000 0.00000 2.12359 A11 2.15129 0.00000 -0.00000 0.00000 -0.00000 2.15129 A12 1.92699 0.00000 -0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 -0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 -0.00000 -0.00000 -0.00000 1.90657 A17 1.85650 0.00000 -0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 -0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 -0.00000 0.00000 1.91875 A20 1.90534 0.00000 0.00000 -0.00000 0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 -0.00000 0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 -0.00000 0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 -0.00000 0.00000 1.92529 A27 1.93659 0.00000 -0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 0.00000 -0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 -0.00000 0.00000 0.00000 1.91085 A32 1.88908 -0.00000 -0.00000 0.00000 0.00000 1.88908 A33 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 -0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 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0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 -0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 -0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 0.00000 0.00000 -0.00000 0.00000 2.09327 A59 2.09930 -0.00000 -0.00000 0.00000 0.00000 2.09930 A60 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 0.00000 -0.00000 0.00000 0.00000 2.09112 A62 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 0.00000 -0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 -0.00000 -0.00000 0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 -0.00000 0.00000 2.12996 A68 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 -0.00000 -0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 -0.00000 0.00000 -0.00000 0.00000 2.09347 A71 2.10149 0.00000 -0.00000 0.00000 0.00000 2.10149 A72 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 A73 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0.00000 -0.00000 -0.94345 D7 -3.03979 -0.00000 -0.00000 0.00000 -0.00000 -3.03979 D8 0.00775 0.00000 -0.00000 0.00000 -0.00000 0.00775 D9 3.08010 0.00000 0.00000 -0.00000 0.00000 3.08010 D10 -0.00969 -0.00000 0.00000 -0.00000 0.00000 -0.00969 D11 3.13775 0.00000 -0.00000 0.00000 -0.00000 3.13775 D12 -3.07408 -0.00000 -0.00000 0.00000 -0.00000 -3.07409 D13 0.07335 0.00000 -0.00000 0.00000 -0.00000 0.07335 D14 -1.58554 0.00000 0.00000 0.00000 0.00001 -1.58554 D15 2.55990 0.00000 0.00000 0.00000 0.00001 2.55990 D16 0.50551 0.00000 0.00000 0.00000 0.00001 0.50552 D17 1.47150 0.00000 0.00001 0.00000 0.00001 1.47151 D18 -0.66625 0.00000 0.00001 0.00000 0.00001 -0.66624 D19 -2.72064 0.00000 0.00001 0.00000 0.00001 -2.72063 D20 -0.00359 0.00000 -0.00000 0.00000 -0.00000 -0.00359 D21 3.13136 0.00000 0.00000 -0.00000 0.00000 3.13136 D22 -0.00196 -0.00000 0.00000 -0.00000 0.00000 -0.00196 D23 -3.13679 -0.00000 -0.00000 0.00000 0.00000 -3.13679 D24 0.00687 0.00000 -0.00000 0.00000 -0.00000 0.00687 D25 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D26 -0.00592 -0.00000 -0.00000 0.00000 -0.00000 -0.00592 D27 -3.12793 -0.00000 -0.00000 -0.00000 -0.00000 -3.12793 D28 0.01200 0.00000 0.00000 -0.00000 0.00000 0.01200 D29 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D30 0.92584 0.00000 0.00000 0.00000 0.00001 0.92585 D31 3.05520 -0.00000 0.00000 0.00000 0.00001 3.05521 D32 -1.11243 0.00000 0.00000 0.00000 0.00001 -1.11242 D33 3.05002 0.00000 0.00000 0.00000 0.00000 3.05002 D34 -1.10381 0.00000 0.00000 0.00000 0.00000 -1.10380 D35 1.01175 0.00000 0.00000 0.00000 0.00001 1.01175 D36 -1.12798 0.00000 0.00000 0.00000 0.00001 -1.12798 D37 1.00138 -0.00000 0.00000 0.00000 0.00000 1.00138 D38 3.11693 0.00000 0.00000 0.00000 0.00001 3.11694 D39 -0.99848 0.00000 0.00000 0.00000 0.00000 -0.99847 D40 1.12454 0.00000 0.00000 0.00000 0.00000 1.12454 D41 -3.09427 0.00000 0.00000 0.00000 0.00000 -3.09427 D42 -3.11853 0.00000 0.00000 0.00000 0.00000 -3.11852 D43 -0.99551 0.00000 0.00000 0.00000 0.00000 -0.99551 D44 1.06887 0.00000 0.00000 0.00000 0.00000 1.06887 D45 1.06139 0.00000 0.00000 0.00000 0.00000 1.06139 D46 -3.09879 0.00000 0.00000 0.00000 0.00000 -3.09878 D47 -1.03441 0.00000 0.00000 0.00000 0.00000 -1.03440 D48 -0.02944 0.00000 -0.00000 0.00000 -0.00000 -0.02944 D49 -3.13481 0.00000 -0.00000 0.00000 0.00000 -3.13481 D50 2.04052 0.00000 -0.00000 0.00000 -0.00000 2.04052 D51 -1.06485 0.00000 -0.00000 0.00000 0.00000 -1.06485 D52 -2.12941 -0.00000 -0.00000 0.00000 -0.00000 -2.12941 D53 1.04841 0.00000 0.00000 0.00000 0.00000 1.04841 D54 1.01096 -0.00000 -0.00000 0.00000 0.00000 1.01096 D55 3.10616 -0.00000 -0.00000 0.00000 0.00000 3.10616 D56 -1.08152 -0.00000 -0.00000 0.00000 0.00000 -1.08152 D57 -1.12211 0.00000 -0.00000 0.00000 0.00000 -1.12211 D58 0.97308 0.00000 -0.00000 0.00000 0.00000 0.97309 D59 3.06860 0.00000 -0.00000 0.00000 0.00000 3.06860 D60 3.09260 0.00000 -0.00000 0.00000 0.00000 3.09260 D61 -1.09539 0.00000 -0.00000 0.00000 0.00000 -1.09539 D62 1.00012 0.00000 -0.00000 0.00000 0.00000 1.00012 D63 2.35239 -0.00000 0.00000 -0.00001 -0.00001 2.35239 D64 -0.81036 0.00000 0.00000 -0.00001 -0.00001 -0.81037 D65 -1.79276 -0.00000 0.00000 -0.00001 -0.00001 -1.79277 D66 1.32767 0.00000 0.00000 -0.00001 -0.00001 1.32766 D67 0.28919 -0.00000 0.00000 -0.00001 -0.00001 0.28918 D68 -2.87357 0.00000 0.00000 -0.00001 -0.00000 -2.87357 D69 -0.01244 -0.00000 -0.00000 -0.00000 -0.00000 -0.01244 D70 -3.13869 -0.00000 -0.00000 -0.00000 -0.00000 -3.13869 D71 3.10266 0.00000 0.00000 -0.00000 -0.00000 3.10265 D72 -0.02360 -0.00000 -0.00000 -0.00000 -0.00000 -0.02360 D73 2.85446 -0.00000 -0.00001 -0.00000 -0.00001 2.85445 D74 -0.28932 -0.00000 -0.00001 -0.00000 -0.00001 -0.28932 D75 -0.30320 -0.00000 -0.00000 -0.00000 -0.00001 -0.30320 D76 2.83622 -0.00000 -0.00000 -0.00000 -0.00001 2.83621 D77 3.12678 0.00000 0.00000 0.00000 0.00000 3.12679 D78 -0.03509 0.00000 -0.00000 0.00000 0.00000 -0.03509 D79 -0.01264 0.00000 0.00000 0.00000 0.00000 -0.01264 D80 3.10867 -0.00000 -0.00000 -0.00000 -0.00000 3.10867 D81 -3.13019 -0.00000 -0.00000 -0.00000 -0.00000 -3.13019 D82 0.00449 -0.00000 -0.00000 -0.00000 -0.00000 0.00449 D83 0.00927 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D84 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13924 D85 0.00699 -0.00000 -0.00000 0.00000 -0.00000 0.00699 D86 3.13873 -0.00000 -0.00000 -0.00000 -0.00000 3.13873 D87 -3.11452 0.00000 0.00000 0.00000 0.00000 -3.11451 D88 0.01723 0.00000 0.00000 -0.00000 0.00000 0.01723 D89 3.14015 -0.00000 -0.00000 -0.00000 -0.00000 3.14015 D90 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D91 0.00833 -0.00000 0.00000 -0.00000 -0.00000 0.00833 D92 -3.12969 0.00000 0.00000 0.00000 0.00000 -3.12969 D93 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D94 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D95 -0.00546 0.00000 0.00000 0.00000 0.00000 -0.00546 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00031 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 D98 -3.13493 -0.00000 -0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D100 0.00387 0.00000 -0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 0.00000 0.00000 0.00000 -3.10764 D102 0.02451 0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 -0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 -0.00000 0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 -0.00000 0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 -0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 0.00000 -0.00000 0.00000 -0.00000 0.00205 D111 0.00938 0.00000 -0.00000 0.00000 -0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D118 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.386566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963347 7.933992 6.651632 2 9 0 -2.033480 10.791891 2.892947 3 9 0 2.330438 9.570833 -0.073272 4 8 0 1.107543 8.410824 4.416119 5 7 0 1.139985 11.152621 5.064389 6 7 0 2.168761 10.875903 5.890091 7 7 0 2.738503 12.508564 4.434595 8 7 0 -0.478882 7.355803 6.488327 9 7 0 3.707003 4.241690 12.056728 10 6 0 3.100285 11.713527 5.476436 11 6 0 1.500048 12.121416 4.200896 12 6 0 -0.086696 10.387067 5.130335 13 6 0 -0.047045 9.169779 4.171169 14 6 0 -1.327767 8.298326 4.357732 15 6 0 -1.293600 7.068908 3.440051 16 6 0 -1.457885 7.852536 5.790801 17 6 0 -2.195273 7.250132 8.027585 18 6 0 -0.874476 7.014113 7.766718 19 6 0 2.936075 4.714002 11.333928 20 6 0 0.108859 6.431821 8.698279 21 6 0 -0.140704 6.388315 10.075659 22 6 0 0.780889 5.823570 10.943002 23 6 0 1.975854 5.299558 10.436800 24 6 0 2.241268 5.346955 9.064425 25 6 0 1.310551 5.910761 8.204371 26 6 0 0.048639 9.668730 2.734310 27 6 0 1.163741 9.371498 1.952153 28 6 0 1.248241 9.869684 0.660846 29 6 0 0.260979 10.664959 0.101230 30 6 0 -0.856142 10.968327 0.872972 31 6 0 -0.940067 10.468427 2.161397 32 1 0 4.072592 11.757370 5.945511 33 1 0 0.833720 12.504668 3.439991 34 1 0 1.010904 8.011545 5.298136 35 1 0 -2.196963 8.913801 4.110610 36 1 0 -2.752096 7.042096 8.928919 37 1 0 -1.053367 6.815327 10.477744 38 1 0 0.587752 5.792859 12.009301 39 1 0 3.170484 4.941015 8.680815 40 1 0 1.505576 5.945950 7.138819 41 1 0 1.961105 8.762107 2.357479 42 1 0 0.371490 11.034090 -0.911203 43 1 0 -1.661406 11.585880 0.492843 44 1 0 -0.929919 11.037455 4.890389 45 1 0 -0.180542 10.044653 6.162654 46 1 0 -0.400353 6.477138 3.649375 47 1 0 -2.176666 6.447440 3.604240 48 1 0 -1.273972 7.375084 2.391688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812479 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668729 4.225584 4.795386 0.000000 5 N 5.451261 3.862145 5.505887 2.817580 0.000000 6 N 5.964337 5.162243 6.106639 3.061926 1.347864 7 N 7.638917 5.300515 5.396078 4.410424 2.188717 8 N 2.556078 5.210588 7.473501 2.814935 4.366251 9 N 9.345679 12.642514 13.320345 9.083930 10.160874 10 C 7.241105 5.820599 5.998588 4.000392 2.080186 11 C 6.592611 3.995521 5.046141 3.737495 1.346784 12 C 4.075174 2.993285 5.795369 2.416992 1.447469 13 C 4.023019 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976826 5.885197 2.438607 3.838771 15 C 3.721650 3.835016 5.633535 2.918722 5.023696 16 C 1.736111 4.167574 7.189665 2.963589 4.262296 17 C 1.717803 6.239771 9.565124 5.029761 5.927386 18 C 2.540270 6.274435 8.847245 4.135906 5.337404 19 C 8.191178 11.527678 12.412890 8.053950 9.164545 20 C 3.985440 7.569789 9.577521 4.821900 6.046018 21 C 4.698978 8.635128 10.919513 6.138328 7.032184 22 C 6.073635 9.869563 11.738883 7.028570 7.942659 23 C 6.757473 10.156289 11.350381 6.832463 7.988732 24 C 6.293040 9.274047 10.067105 5.681495 7.135746 25 C 4.977014 7.951050 9.108001 4.543389 6.112747 26 C 5.237059 2.371049 3.619214 2.352039 2.970224 27 C 6.417506 3.622820 2.345904 2.645218 3.585941 28 C 7.574556 4.074608 1.341414 4.031147 4.587901 29 C 7.795013 3.615845 2.347386 4.941261 5.063933 30 C 6.858602 2.344686 3.605920 4.790696 4.646123 31 C 5.538884 1.354749 4.061480 3.675623 3.636220 32 H 8.038735 6.894520 6.636399 4.725455 3.121263 33 H 6.754512 3.384331 4.815659 4.217507 2.135532 34 H 4.199123 4.773209 5.746701 0.972994 3.152405 35 H 2.829162 2.244249 6.199510 3.356498 4.130040 36 H 2.454820 7.142152 10.642655 6.093899 6.854145 37 H 4.420245 8.619909 11.417832 6.630117 7.275117 38 H 6.774907 10.722364 12.778834 8.048623 8.789984 39 H 7.120349 9.737217 9.938558 5.872217 7.468970 40 H 4.915377 7.350884 8.113843 3.694203 5.616613 41 H 6.586027 4.512588 2.588241 2.256095 3.703533 42 H 8.827696 4.507116 2.584710 5.983616 6.025972 43 H 7.277501 2.555261 4.507296 5.756749 5.379083 44 H 4.107103 2.295195 6.117094 3.357882 2.080394 45 H 3.526753 3.831805 6.739162 2.716422 2.043911 46 H 4.207719 4.675080 5.557542 2.569200 5.122016 47 H 3.480704 4.404622 6.602550 3.911529 5.938934 48 H 4.616653 3.535912 4.887649 3.292824 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445109 6.412513 0.000000 9 N 9.187295 11.286102 7.630624 0.000000 10 C 1.319266 1.359560 5.729233 9.974803 0.000000 11 C 2.202693 1.318435 5.644427 11.343492 2.086656 12 C 2.429665 3.600909 3.344625 10.006635 3.469312 13 C 3.282582 4.356163 2.974258 10.028010 4.252066 14 C 4.606271 5.853765 2.479595 10.053842 5.702872 15 C 5.699460 6.843744 3.168290 10.355980 6.710110 16 C 4.722623 6.413077 1.300666 8.886851 5.981888 17 C 6.062994 8.056229 2.307917 7.753811 7.380596 18 C 5.262741 7.371950 1.381134 6.861521 6.567238 19 C 8.257915 10.411293 6.490061 1.157518 9.128556 20 C 5.646147 7.875330 2.466388 5.387253 6.872068 21 C 6.556757 8.807320 3.730865 4.830888 7.746919 22 C 7.279023 9.533140 4.876361 3.507831 8.363883 23 C 7.197597 9.411582 5.083731 2.596176 8.185876 24 C 6.375808 8.542319 4.250997 3.510536 7.358316 25 C 5.544822 7.731834 2.869673 4.834194 6.657092 26 C 3.988876 4.265090 4.440782 11.390516 4.583992 27 C 4.333665 4.299253 5.228585 11.614024 4.653587 28 C 5.404150 4.840016 6.577392 12.945499 5.479027 29 C 6.098774 5.321190 7.231384 14.002407 6.168792 30 C 5.859186 5.289514 6.687665 13.825568 6.115596 31 C 4.871755 4.781366 5.350088 12.581140 5.372541 32 H 2.098721 2.151035 6.354868 9.693610 1.080432 33 H 3.230820 2.148826 6.125854 12.279280 3.148068 34 H 3.145725 4.894229 2.016435 8.195080 4.254641 35 H 5.106460 6.114418 3.321550 10.946516 6.145306 36 H 6.938832 8.957003 3.349986 7.703598 8.245743 37 H 6.922207 9.127479 4.066645 5.637191 8.139919 38 H 8.110589 10.349038 5.836237 3.483978 9.167631 39 H 6.634341 8.688198 4.894495 3.489082 7.492655 40 H 5.128701 7.204224 2.519703 5.651248 6.210601 41 H 4.121966 4.353700 4.999513 10.842406 4.442578 42 H 7.036534 6.029460 8.306983 15.014313 6.979247 43 H 6.656164 5.978959 7.432210 14.713272 6.893924 44 H 3.259956 3.978596 4.038737 10.910540 4.128325 45 H 2.506889 4.192597 2.724882 9.139337 3.744311 46 H 5.565095 6.844493 2.972854 9.620352 6.558383 47 H 6.612044 7.847649 3.467787 10.532210 7.686547 48 H 6.028844 6.828326 4.173126 11.315532 6.889984 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332647 1.550278 0.000000 14 C 4.757852 2.549513 1.560284 0.000000 15 C 5.823332 3.914570 2.549920 1.534528 0.000000 16 C 5.431436 2.956387 2.519684 1.506435 2.483362 17 C 7.213068 4.762407 4.813717 3.913962 4.678817 18 C 6.666183 4.352923 4.273115 3.670948 4.347265 19 C 10.383260 8.933386 8.947518 8.927208 9.260077 20 C 7.384670 5.330332 5.292962 4.938429 5.479209 21 C 8.370983 6.359967 6.527505 6.144262 6.769319 22 C 9.253974 7.440787 7.598705 7.344156 7.883442 23 C 9.254763 7.635145 7.637334 7.540663 7.923032 24 C 8.372374 6.804353 6.617728 6.603148 6.862507 25 C 7.391614 5.607078 5.360130 5.240021 5.551725 26 C 3.205172 2.505047 1.524031 2.531403 3.009776 27 C 3.568192 3.563118 2.535887 3.625758 3.681615 28 C 4.203054 4.693195 3.806573 4.771997 4.693536 29 C 4.523696 5.048762 4.346820 5.122780 5.147429 30 C 4.237490 4.365209 3.842853 4.415302 4.689002 31 C 3.584144 3.090219 2.554047 3.111838 3.649202 32 H 3.129567 4.454426 5.178352 6.606808 7.553477 33 H 1.081597 2.861583 3.525883 4.817426 5.837207 34 H 4.281849 2.622210 1.931532 2.536924 3.106732 35 H 4.895389 2.768317 2.165950 1.093334 2.160867 36 H 8.138453 5.720353 5.872012 4.950008 5.679402 37 H 8.606586 6.502813 6.806543 6.303105 7.046357 38 H 10.092279 8.299506 8.558205 8.276055 8.865655 39 H 8.626597 7.271493 6.969351 7.084832 7.205663 40 H 6.838699 5.127657 4.648727 4.614754 4.772558 41 H 3.859497 3.810868 2.736482 3.877214 3.825178 42 H 5.346913 6.093337 5.429671 6.175238 6.117892 43 H 4.902168 5.042142 4.687620 5.084948 5.405955 44 H 2.748656 1.091606 2.187454 2.818658 4.240885 45 H 3.314487 1.091668 2.179275 2.761074 4.184080 46 H 5.981101 4.192752 2.765395 2.163005 1.091741 47 H 6.787358 4.713555 3.502545 2.171211 1.092239 48 H 5.787580 4.240501 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474387 4.229740 0.000000 21 C 4.715816 3.026317 2.502250 3.721979 1.400482 22 C 5.972771 4.403666 3.774441 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791083 24 C 5.538798 4.937613 3.764482 2.456426 2.420365 25 C 4.154521 3.757123 2.486618 3.724069 1.399826 26 C 3.861387 6.237269 5.764049 10.336346 6.786025 27 C 4.890336 7.259066 6.597027 10.623142 7.434023 28 C 6.140720 8.543342 7.946926 11.972658 8.815749 29 C 6.575366 8.973367 8.566075 12.990132 9.583937 30 C 5.852802 8.173539 7.947319 12.764368 9.096513 31 C 4.503731 6.807725 6.584543 11.501009 7.754048 32 H 6.771841 7.996021 7.091457 8.940679 7.186820 33 H 5.693865 7.604668 7.196158 11.288429 8.065636 34 H 2.522483 4.278927 3.262427 7.142189 3.856188 35 H 2.120273 4.255641 4.327228 9.806258 5.702959 36 H 3.489926 1.079692 2.208382 6.599952 2.934398 37 H 4.817351 2.737935 2.724184 4.589582 2.159709 38 H 6.862699 5.071778 4.650708 2.671082 3.405947 39 H 6.184734 5.877932 4.636271 2.673106 3.405342 40 H 3.772841 4.023318 2.683259 4.600322 2.149140 41 H 4.929961 7.191082 6.352627 9.895169 7.004769 42 H 7.641057 10.040346 9.644634 14.016556 10.657955 43 H 6.484415 8.709539 8.627258 13.634099 9.850246 44 H 3.351596 5.078084 4.946071 9.820955 6.065554 45 H 2.564226 3.917455 3.498390 8.054267 4.423313 46 H 2.756047 4.794578 4.179192 8.561119 5.074719 47 H 2.696662 4.495624 4.398072 9.428309 5.583288 48 H 3.437404 5.712069 5.401929 10.235698 6.524956 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043158 9.094178 9.062681 7.972184 6.755466 27 C 8.751703 9.673145 9.446135 8.242720 7.147621 28 C 10.133500 11.059485 10.815950 9.594860 8.519491 29 C 10.860031 11.885007 11.770826 10.608562 9.453301 30 C 10.304263 11.426019 11.472662 10.406425 9.166404 31 C 8.939902 10.082310 10.183423 9.165270 7.896527 32 H 7.977264 8.427349 8.140720 7.360353 6.849391 33 H 9.076969 10.046643 10.108087 9.211314 8.149006 34 H 5.175501 6.058437 5.889982 4.774807 3.598512 35 H 6.796182 8.068377 8.396179 7.547222 6.170881 36 H 2.926057 4.245387 5.259624 5.274993 4.279017 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344028 9.150909 8.790046 7.531593 6.537549 42 H 11.939712 12.955281 12.815461 11.634120 10.498763 43 H 11.007161 12.180922 12.313805 11.297215 10.025327 44 H 7.008880 8.169797 8.492918 7.736976 6.502705 45 H 5.355558 6.449311 6.740497 6.029412 4.845723 46 H 6.432140 7.417511 7.287125 6.130110 4.898567 47 H 6.784387 7.936862 8.077434 7.109348 5.797406 48 H 7.829522 8.930544 8.921491 7.809971 6.527732 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555755 5.486411 6.282357 7.062392 7.116576 33 H 3.026034 3.484154 3.852093 3.854853 3.435922 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739863 4.020293 4.968301 5.018283 4.062165 36 H 7.288107 8.332776 9.610358 10.006591 9.160144 37 H 8.325689 9.172529 10.535558 11.145368 10.466039 38 H 10.066701 10.690399 12.076596 12.870365 12.364794 39 H 8.213289 8.302475 9.607638 10.716251 10.653855 40 H 5.948232 6.225170 7.577998 8.564213 8.370355 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734896 3.973921 4.898684 4.949044 4.018689 45 H 3.456499 4.470856 5.686997 6.109058 5.412056 46 H 3.350403 3.701929 4.812332 5.528521 5.299712 47 H 4.010670 4.736859 5.666155 6.000055 5.444450 48 H 2.669738 3.181400 3.947201 4.292499 3.923325 31 32 33 34 35 31 C 0.000000 32 H 6.411524 0.000000 33 H 2.987875 4.162497 0.000000 34 H 4.436404 4.881007 4.865413 0.000000 35 H 2.792147 7.124609 4.746483 3.537610 0.000000 36 H 7.798882 8.815378 8.533821 5.318137 5.198803 37 H 9.084030 8.440402 9.244440 5.702674 6.800867 38 H 11.008014 9.191792 10.887697 7.081057 8.937797 39 H 9.484288 7.399890 9.493974 5.053164 8.091927 40 H 7.156026 6.464221 7.559730 2.810606 5.629119 41 H 3.371465 5.128738 4.055810 3.180203 4.515087 42 H 3.388367 7.825332 4.616183 6.935453 6.025877 43 H 2.133800 7.914526 3.969320 6.558044 4.529357 44 H 2.787703 5.163010 2.714183 3.617897 2.592945 45 H 4.094694 4.590174 3.807007 2.510072 3.091223 46 H 4.293688 7.291113 6.156127 2.657905 3.062331 47 H 4.447394 8.528196 6.766049 3.933994 2.517887 48 H 3.119823 7.773019 5.643929 3.751423 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309970 0.000000 38 H 4.712104 2.466653 0.000000 39 H 6.289121 4.958116 4.298251 0.000000 40 H 4.746974 4.295629 4.958571 2.481846 0.000000 41 H 8.267801 8.877821 10.191182 7.486516 5.567717 42 H 11.068912 12.228504 13.944773 11.703279 9.590526 43 H 9.643805 11.082696 13.086123 11.599322 9.274028 44 H 5.965983 7.004295 8.971511 8.267237 6.075401 45 H 4.824983 5.459887 7.269890 6.604364 4.538200 46 H 5.807190 6.867854 8.445883 6.358139 4.011352 47 H 5.388594 6.974396 8.872177 7.525486 5.128709 48 H 6.710523 8.108409 9.923100 8.076571 5.683623 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466638 5.945767 4.491576 0.000000 45 H 4.550927 7.164020 6.059299 1.779292 0.000000 46 H 3.530802 6.493106 6.136220 4.755738 4.369445 47 H 4.902372 6.922405 6.029084 4.927148 4.844578 48 H 3.520046 5.196630 4.635355 4.446890 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367501 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218591347 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000007 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1278 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3100 1636. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000015 -0.000004315 -0.000002117 2 9 -0.000001193 -0.000001841 -0.000000544 3 9 0.000001955 0.000004358 0.000001535 4 8 0.000000720 0.000001314 0.000000459 5 7 -0.000002881 0.000000982 0.000001541 6 7 -0.000003092 0.000002173 0.000001920 7 7 -0.000003968 0.000003194 0.000002803 8 7 0.000000757 -0.000001275 -0.000000981 9 7 0.000001182 0.000001556 0.000000352 10 6 -0.000003783 0.000003193 0.000002793 11 6 -0.000003484 0.000001755 0.000001960 12 6 -0.000001947 -0.000000312 0.000000426 13 6 0.000000019 -0.000000002 -0.000000067 14 6 0.000000876 -0.000001548 -0.000001028 15 6 0.000002870 -0.000001184 -0.000001490 16 6 0.000000629 -0.000002265 -0.000001244 17 6 -0.000000032 -0.000003888 -0.000001923 18 6 0.000000439 -0.000002253 -0.000001263 19 6 0.000001113 0.000000910 0.000000164 20 6 0.000000609 -0.000001436 -0.000000923 21 6 -0.000000155 -0.000002269 -0.000000965 22 6 -0.000000007 -0.000001484 -0.000000748 23 6 0.000000917 0.000000102 -0.000000231 24 6 0.000001648 0.000000942 -0.000000020 25 6 0.000001524 0.000000159 -0.000000409 26 6 0.000000263 0.000000639 0.000000208 27 6 0.000000939 0.000002280 0.000000871 28 6 0.000001264 0.000002789 0.000001021 29 6 0.000000590 0.000001862 0.000000708 30 6 -0.000000286 0.000000289 0.000000227 31 6 -0.000000300 -0.000000356 0.000000025 32 1 -0.000004079 0.000004223 0.000003339 33 1 -0.000003527 0.000001329 0.000001685 34 1 0.000000703 0.000000858 0.000000197 35 1 0.000000334 -0.000002480 -0.000001313 36 1 -0.000000286 -0.000004892 -0.000002317 37 1 -0.000000916 -0.000003472 -0.000001429 38 1 -0.000000594 -0.000002106 -0.000000863 39 1 0.000002341 0.000002172 0.000000328 40 1 0.000002056 0.000000776 -0.000000262 41 1 0.000001504 0.000003058 0.000001013 42 1 0.000000736 0.000002367 0.000000907 43 1 -0.000000737 -0.000000528 -0.000000056 44 1 -0.000002635 -0.000001268 0.000000197 45 1 -0.000002170 -0.000000864 0.000000218 46 1 0.000003436 -0.000000198 -0.000001169 47 1 0.000003513 -0.000002274 -0.000002208 48 1 0.000003121 -0.000000772 -0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004892 RMS 0.000001851 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 0.000000051 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 19 73 DE= 3.05D-11 DEPred=-1.39D-11 R=-2.20D+00 Trust test=-2.20D+00 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00265 0.00371 0.00405 0.00696 Eigenvalues --- 0.00996 0.01042 0.01221 0.01350 0.01611 Eigenvalues --- 0.01682 0.01809 0.01890 0.02081 0.02102 Eigenvalues --- 0.02151 0.02161 0.02188 0.02196 0.02200 Eigenvalues --- 0.02210 0.02216 0.02223 0.02234 0.02241 Eigenvalues --- 0.02256 0.02265 0.02270 0.02297 0.02422 Eigenvalues --- 0.02485 0.02611 0.03256 0.03730 0.04533 Eigenvalues --- 0.04889 0.04990 0.05410 0.05565 0.05669 Eigenvalues --- 0.05724 0.05904 0.06523 0.06833 0.07505 Eigenvalues --- 0.08080 0.08253 0.08573 0.09550 0.12738 Eigenvalues --- 0.14907 0.15394 0.15842 0.15946 0.15985 Eigenvalues --- 0.15995 0.15999 0.16001 0.16005 0.16012 Eigenvalues --- 0.16019 0.16029 0.16102 0.16798 0.17546 Eigenvalues --- 0.18821 0.19848 0.21615 0.21922 0.22037 Eigenvalues --- 0.22853 0.22950 0.23233 0.23780 0.24135 Eigenvalues --- 0.24606 0.24661 0.24843 0.24954 0.24990 Eigenvalues --- 0.25194 0.25484 0.25928 0.26425 0.27698 Eigenvalues --- 0.29110 0.29318 0.29528 0.30609 0.31535 Eigenvalues --- 0.33220 0.33654 0.34208 0.34533 0.34610 Eigenvalues --- 0.34659 0.34724 0.35003 0.35392 0.35488 Eigenvalues --- 0.35493 0.35535 0.35544 0.35583 0.35691 Eigenvalues --- 0.35738 0.35910 0.36232 0.36304 0.37806 Eigenvalues --- 0.38631 0.39039 0.40122 0.42397 0.42532 Eigenvalues --- 0.42994 0.43550 0.45799 0.46005 0.46520 Eigenvalues --- 0.46774 0.46970 0.47249 0.47429 0.47760 Eigenvalues --- 0.48085 0.48482 0.50242 0.50521 0.52606 Eigenvalues --- 0.53071 0.53859 0.54223 0.56577 0.60099 Eigenvalues --- 0.64750 0.68594 1.29728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-5.86834077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56798413D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 -0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 -0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 -0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 -0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 0.00000 0.00000 2.10563 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 -0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 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D102 0.02451 -0.00000 0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000023 0.000004 NO Predicted change in Energy=-1.887983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963351 7.933985 6.651634 2 9 0 -2.033483 10.791894 2.892941 3 9 0 2.330431 9.570815 -0.073275 4 8 0 1.107539 8.410834 4.416124 5 7 0 1.139989 11.152623 5.064391 6 7 0 2.168745 10.875914 5.890121 7 7 0 2.738534 12.508533 4.434598 8 7 0 -0.478882 7.355815 6.488330 9 7 0 3.707013 4.241692 12.056720 10 6 0 3.100287 11.713517 5.476465 11 6 0 1.500080 12.121392 4.200882 12 6 0 -0.086699 10.387080 5.130330 13 6 0 -0.047050 9.169787 4.171169 14 6 0 -1.327773 8.298336 4.357737 15 6 0 -1.293612 7.068919 3.440054 16 6 0 -1.457887 7.852544 5.790805 17 6 0 -2.195276 7.250124 8.027585 18 6 0 -0.874476 7.014116 7.766719 19 6 0 2.936083 4.714006 11.333922 20 6 0 0.108862 6.431825 8.698279 21 6 0 -0.140714 6.388286 10.075656 22 6 0 0.780881 5.823542 10.942997 23 6 0 1.975860 5.299562 10.436796 24 6 0 2.241287 5.346991 9.064425 25 6 0 1.310568 5.910796 8.204373 26 6 0 0.048635 9.668731 2.734308 27 6 0 1.163735 9.371493 1.952152 28 6 0 1.248235 9.869672 0.660842 29 6 0 0.260974 10.664945 0.101223 30 6 0 -0.856146 10.968320 0.872964 31 6 0 -0.940071 10.468426 2.161392 32 1 0 4.072584 11.757361 5.945559 33 1 0 0.833771 12.504633 3.439954 34 1 0 1.010897 8.011557 5.298141 35 1 0 -2.196968 8.913813 4.110619 36 1 0 -2.752099 7.042081 8.928917 37 1 0 -1.053389 6.815272 10.477741 38 1 0 0.587734 5.792806 12.009292 39 1 0 3.170514 4.941075 8.680815 40 1 0 1.505603 5.946008 7.138823 41 1 0 1.961099 8.762103 2.357480 42 1 0 0.371485 11.034071 -0.911212 43 1 0 -1.661409 11.585872 0.492832 44 1 0 -0.929916 11.037473 4.890376 45 1 0 -0.180554 10.044669 6.162650 46 1 0 -0.400363 6.477149 3.649373 47 1 0 -2.176677 6.447451 3.604249 48 1 0 -1.273991 7.375096 2.391692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812491 0.000000 3 F 8.713653 5.416015 0.000000 4 O 4.668729 4.225583 4.795386 0.000000 5 N 5.451272 3.862156 5.505895 2.817572 0.000000 6 N 5.964332 5.162254 6.106678 3.061935 1.347863 7 N 7.638929 5.300538 5.396077 4.410400 2.188717 8 N 2.556078 5.210590 7.473495 2.814931 4.366244 9 N 9.345680 12.642519 13.320334 9.083926 10.160868 10 C 7.241104 5.820616 5.998622 4.000386 2.080186 11 C 6.592631 3.995541 5.046122 3.737467 1.346784 12 C 4.075189 2.993284 5.795370 2.416991 1.447469 13 C 4.023024 2.865487 4.881449 1.403242 2.477608 14 C 2.840745 2.976825 5.885195 2.438608 3.838770 15 C 3.721642 3.835009 5.633529 2.918728 5.023696 16 C 1.736111 4.167578 7.189662 2.963587 4.262294 17 C 1.717803 6.239782 9.565122 5.029759 5.927394 18 C 2.540271 6.274442 8.847240 4.135903 5.337405 19 C 8.191180 11.527684 12.412879 8.053946 9.164538 20 C 3.985440 7.569795 9.577515 4.821896 6.046015 21 C 4.698978 8.635145 10.919517 6.138333 7.032202 22 C 6.073635 9.869578 11.738884 7.028574 7.942673 23 C 6.757474 10.156294 11.350371 6.832459 7.988726 24 C 6.293041 9.274042 10.067085 5.681481 7.135719 25 C 4.977015 7.951044 9.107981 4.543373 6.112718 26 C 5.237064 2.371049 3.619213 2.352039 2.970231 27 C 6.417507 3.622820 2.345904 2.645219 3.585947 28 C 7.574558 4.074608 1.341414 4.031147 4.587911 29 C 7.795018 3.615845 2.347386 4.941261 5.063945 30 C 6.858610 2.344686 3.605920 4.790696 4.646136 31 C 5.538892 1.354749 4.061481 3.675623 3.636231 32 H 8.038727 6.894538 6.636448 4.725454 3.121263 33 H 6.754543 3.384353 4.815606 4.217470 2.135532 34 H 4.199120 4.773208 5.746701 0.972994 3.152395 35 H 2.829163 2.244249 6.199513 3.356499 4.130040 36 H 2.454819 7.142165 10.642653 6.093898 6.854156 37 H 4.420245 8.619936 11.417845 6.630130 7.275154 38 H 6.774907 10.722385 12.778841 8.048632 8.790010 39 H 7.120351 9.737205 9.938528 5.872196 7.468927 40 H 4.915380 7.350868 8.113811 3.694173 5.616563 41 H 6.586026 4.512588 2.588241 2.256096 3.703535 42 H 8.827701 4.507116 2.584710 5.983616 6.025985 43 H 7.277511 2.555261 4.507296 5.756749 5.379097 44 H 4.107131 2.295194 6.117089 3.357882 2.080396 45 H 3.526762 3.831800 6.739165 2.716423 2.043910 46 H 4.207713 4.675072 5.557528 2.569205 5.122013 47 H 3.480689 4.404617 6.602546 3.911532 5.938933 48 H 4.616644 3.535900 4.887648 3.292834 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445095 6.412495 0.000000 9 N 9.187280 11.286069 7.630625 0.000000 10 C 1.319265 1.359560 5.729213 9.974770 0.000000 11 C 2.202693 1.318435 5.644416 11.343474 2.086656 12 C 2.429664 3.600910 3.344628 10.006644 3.469312 13 C 3.282591 4.356156 2.974258 10.028011 4.252068 14 C 4.606272 5.853761 2.479595 10.053844 5.702870 15 C 5.699469 6.843736 3.168293 10.355983 6.710112 16 C 4.722614 6.413072 1.300666 8.886852 5.981879 17 C 6.062984 8.056234 2.307917 7.753812 7.380587 18 C 5.262728 7.371941 1.381134 6.861522 6.567220 19 C 8.257899 10.411262 6.490062 1.157518 9.128523 20 C 5.646131 7.875312 2.466389 5.387254 6.872043 21 C 6.556760 8.807328 3.730868 4.830888 7.746917 22 C 7.279023 9.533140 4.876363 3.507831 8.363876 23 C 7.197581 9.411553 5.083731 2.596176 8.185845 24 C 6.375771 8.542262 4.250995 3.510536 7.358261 25 C 5.544783 7.731780 2.869671 4.834194 6.657037 26 C 3.988898 4.265093 4.440781 11.390515 4.584011 27 C 4.333696 4.299250 5.228581 11.614018 4.653610 28 C 5.404185 4.840022 6.577388 12.945492 5.479059 29 C 6.098806 5.321208 7.231381 14.002402 6.168827 30 C 5.859212 5.289538 6.687664 13.825568 6.115627 31 C 4.871776 4.781384 5.350088 12.581141 5.372564 32 H 2.098721 2.151035 6.354845 9.693565 1.080432 33 H 3.230820 2.148826 6.125845 12.279266 3.148068 34 H 3.145726 4.894204 2.016429 8.195078 4.254628 35 H 5.106458 6.114422 3.321549 10.946517 6.145306 36 H 6.938822 8.957012 3.349986 7.703600 8.245736 37 H 6.922226 9.127512 4.066650 5.637191 8.139938 38 H 8.110600 10.349055 5.836239 3.483978 9.167637 39 H 6.634292 8.688118 4.894492 3.489083 7.492581 40 H 5.128644 7.204144 2.519698 5.651248 6.210525 41 H 4.121997 4.353684 4.999507 10.842397 4.442596 42 H 7.036568 6.029481 8.306980 15.014307 6.979285 43 H 6.656188 5.978990 7.432210 14.713274 6.893956 44 H 3.259952 3.978603 4.038749 10.910556 4.128325 45 H 2.506880 4.192597 2.724886 9.139354 3.744305 46 H 5.565106 6.844476 2.972861 9.620358 6.558382 47 H 6.612048 7.847643 3.467789 10.532209 7.686546 48 H 6.028860 6.828323 4.173130 11.315537 6.889994 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332636 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823321 3.914571 2.549921 1.534528 0.000000 16 C 5.431435 2.956393 2.519685 1.506435 2.483362 17 C 7.213082 4.762423 4.813722 3.913961 4.678811 18 C 6.666182 4.352934 4.273118 3.670949 4.347265 19 C 10.383243 8.933395 8.947520 8.927209 9.260080 20 C 7.384663 5.330342 5.292964 4.938430 5.479210 21 C 8.371002 6.359994 6.527517 6.144266 6.769316 22 C 9.253987 7.440811 7.598715 7.344159 7.883440 23 C 9.254748 7.635155 7.637336 7.540664 7.923034 24 C 8.372333 6.804346 6.617720 6.603147 6.862514 25 C 7.391573 5.607068 5.360119 5.240019 5.551732 26 C 3.205165 2.505047 1.524031 2.531403 3.009772 27 C 3.568173 3.563119 2.535887 3.625757 3.681611 28 C 4.203041 4.693195 3.806573 4.771996 4.693530 29 C 4.523696 5.048763 4.346820 5.122779 5.147421 30 C 4.237501 4.365209 3.842852 4.415301 4.688993 31 C 3.584153 3.090219 2.554047 3.111838 3.649194 32 H 3.129567 4.454426 5.178357 6.606806 7.553483 33 H 1.081597 2.861585 3.525864 4.817420 5.837187 34 H 4.281825 2.622211 1.931532 2.536923 3.106737 35 H 4.895393 2.768314 2.165949 1.093334 2.160867 36 H 8.138473 5.720370 5.872017 4.950007 5.679394 37 H 8.606629 6.502853 6.806563 6.303111 7.046352 38 H 10.092306 8.299539 8.558220 8.276059 8.865651 39 H 8.626535 7.271476 6.969335 7.084829 7.205672 40 H 6.838633 5.127631 4.648705 4.614749 4.772570 41 H 3.859468 3.810869 2.736482 3.877213 3.825177 42 H 5.346916 6.093337 5.429671 6.175236 6.117884 43 H 4.902186 5.042142 4.687620 5.084947 5.405947 44 H 2.748666 1.091606 2.187455 2.818664 4.240888 45 H 3.314490 1.091668 2.179274 2.761069 4.184079 46 H 5.981081 4.192754 2.765394 2.163005 1.091741 47 H 6.787350 4.713556 3.502546 2.171211 1.092239 48 H 5.787570 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764483 2.456426 2.420365 25 C 4.154520 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237272 5.764050 10.336345 6.786025 27 C 4.890334 7.259066 6.597024 10.623136 7.434018 28 C 6.140718 8.543342 7.946924 11.972651 8.815744 29 C 6.575365 8.973370 8.566075 12.990128 9.583935 30 C 5.852804 8.173545 7.947322 12.764368 9.096514 31 C 4.503733 6.807732 6.584547 11.501010 7.754050 32 H 6.771828 7.996004 7.091432 8.940635 7.186786 33 H 5.693868 7.604692 7.196165 11.288416 8.065635 34 H 2.522478 4.278923 3.262422 7.142187 3.856184 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817356 2.737931 2.724185 4.589582 2.159709 38 H 6.862702 5.071776 4.650708 2.671082 3.405947 39 H 6.184732 5.877935 4.636272 2.673106 3.405342 40 H 3.772838 4.023322 2.683260 4.600322 2.149140 41 H 4.929957 7.191078 6.352623 9.895160 7.004763 42 H 7.641057 10.040349 9.644634 14.016552 10.657953 43 H 6.484418 8.709547 8.627262 13.634101 9.850249 44 H 3.351611 5.078112 4.946092 9.820971 6.065573 45 H 2.564227 3.917469 3.498403 8.054283 4.423327 46 H 2.756048 4.794574 4.179194 8.561124 5.074723 47 H 2.696659 4.495612 4.398067 9.428308 5.583284 48 H 3.437404 5.712063 5.401929 10.235703 6.524958 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043168 9.094186 9.062680 7.972173 6.755454 27 C 8.751710 9.673149 9.446130 8.242704 7.147604 28 C 10.133506 11.059489 10.815943 9.594843 8.519474 29 C 10.860040 11.885014 11.770822 10.608547 9.453286 30 C 10.304275 11.426030 11.472662 10.406415 9.166392 31 C 8.939915 10.082321 10.183425 9.165261 7.896517 32 H 7.977252 8.427331 8.140678 7.360287 6.849328 33 H 9.076996 10.046662 10.108077 9.211277 8.148970 34 H 5.175505 6.058441 5.889979 4.774795 3.598497 35 H 6.796185 8.068379 8.396180 7.547220 6.170878 36 H 2.926054 4.245386 5.259627 5.274998 4.279022 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344031 9.150909 8.790038 7.531574 6.537529 42 H 11.939721 12.955288 12.815456 11.634104 10.498748 43 H 11.007176 12.180934 12.313807 11.297207 10.025317 44 H 7.008916 8.169830 8.492935 7.736976 6.502704 45 H 5.355589 6.449340 6.740512 6.029411 4.845718 46 H 6.432140 7.417512 7.287130 6.130119 4.898578 47 H 6.784375 7.936852 8.077432 7.109356 5.797414 48 H 7.829522 8.930545 8.921495 7.809978 6.527739 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555779 5.486444 6.282400 7.062436 7.116613 33 H 3.026007 3.484106 3.852047 3.854825 3.435916 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288112 8.332776 9.610359 10.006595 9.160151 37 H 8.325709 9.172544 10.535574 11.145387 10.466061 38 H 10.066715 10.690409 12.076606 12.870378 12.364811 39 H 8.213270 8.302450 9.607611 10.716227 10.653835 40 H 5.948208 6.225141 7.577969 8.564187 8.370333 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973918 4.898679 4.949039 4.018684 45 H 3.456499 4.470858 5.686999 6.109058 5.412054 46 H 3.350394 3.701918 4.812318 5.528506 5.299698 47 H 4.010667 4.736856 5.666151 6.000050 5.444445 48 H 2.669735 3.181400 3.947198 4.292491 3.923313 31 32 33 34 35 31 C 0.000000 32 H 6.411551 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.880997 4.865385 0.000000 35 H 2.792149 7.124609 4.746489 3.537608 0.000000 36 H 7.798890 8.815361 8.533853 5.318134 5.198803 37 H 9.084053 8.440410 9.244493 5.702685 6.800874 38 H 11.008031 9.191788 10.887733 7.081064 8.937802 39 H 9.484271 7.399805 9.493914 5.053146 8.091922 40 H 7.156005 6.464140 7.559667 2.810576 5.629114 41 H 3.371465 5.128767 4.055755 3.180203 4.515089 42 H 3.388367 7.825382 4.616158 6.935453 6.025880 43 H 2.133801 7.914563 3.969329 6.558044 4.529360 44 H 2.787700 5.163009 2.714199 3.617899 2.592947 45 H 4.094692 4.590167 3.807013 2.510075 3.091212 46 H 4.293678 7.291116 6.156096 2.657913 3.062331 47 H 4.447390 8.528197 6.766037 3.933996 2.517889 48 H 3.119813 7.773036 5.643905 3.751432 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309959 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746982 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877833 10.191189 7.486488 5.567684 42 H 11.068916 12.228523 13.944786 11.703254 9.590500 43 H 9.643815 11.082721 13.086142 11.599305 9.274008 44 H 5.966013 7.004346 8.971553 8.267226 6.075383 45 H 4.824998 5.459932 7.269927 6.604354 4.538179 46 H 5.807185 6.867851 8.445882 6.358152 4.011369 47 H 5.388579 6.974378 8.872163 7.525499 5.128727 48 H 6.710515 8.108406 9.923099 8.076580 5.683633 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945762 4.491572 0.000000 45 H 4.550931 7.164020 6.059296 1.779293 0.000000 46 H 3.530794 6.493091 6.136207 4.755741 4.369449 47 H 4.902370 6.922399 6.029079 4.927153 4.844574 48 H 3.520051 5.196621 4.635342 4.446888 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218014065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000017 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2909 2774. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000091 -0.000004286 -0.000002100 2 9 -0.000001153 -0.000001857 -0.000000556 3 9 0.000002008 0.000004358 0.000001537 4 8 0.000000770 0.000001204 0.000000309 5 7 -0.000002944 0.000001323 0.000001141 6 7 -0.000002764 0.000001597 0.000001993 7 7 -0.000004375 0.000003136 0.000002909 8 7 0.000000914 -0.000001479 -0.000000773 9 7 0.000001281 0.000001513 0.000000472 10 6 -0.000003661 0.000003438 0.000002683 11 6 -0.000003489 0.000001960 0.000001990 12 6 -0.000002031 -0.000000464 0.000000450 13 6 -0.000000105 -0.000000035 0.000000226 14 6 0.000001003 -0.000001507 -0.000001050 15 6 0.000002799 -0.000001156 -0.000001453 16 6 0.000000379 -0.000002128 -0.000001368 17 6 0.000000070 -0.000003925 -0.000001903 18 6 0.000000371 -0.000002247 -0.000001163 19 6 0.000001147 0.000000873 0.000000141 20 6 0.000000500 -0.000001426 -0.000000849 21 6 -0.000000205 -0.000002129 -0.000001170 22 6 -0.000000174 -0.000001361 -0.000000622 23 6 0.000000893 0.000000120 -0.000000199 24 6 0.000001644 0.000000908 -0.000000346 25 6 0.000001458 0.000000084 -0.000000404 26 6 0.000000214 0.000000740 0.000000285 27 6 0.000001208 0.000002198 0.000000681 28 6 0.000001077 0.000002884 0.000000957 29 6 0.000000561 0.000001874 0.000000783 30 6 -0.000000117 0.000000233 0.000000179 31 6 -0.000000526 -0.000000185 -0.000000183 32 1 -0.000004077 0.000004170 0.000003358 33 1 -0.000003448 0.000001306 0.000001853 34 1 0.000000680 0.000000857 0.000000201 35 1 0.000000331 -0.000002505 -0.000001332 36 1 -0.000000231 -0.000004877 -0.000002322 37 1 -0.000000837 -0.000003420 -0.000001415 38 1 -0.000000559 -0.000002049 -0.000000780 39 1 0.000002385 0.000002090 0.000000326 40 1 0.000002059 0.000000730 -0.000000265 41 1 0.000001517 0.000003015 0.000001058 42 1 0.000000737 0.000002353 0.000000976 43 1 -0.000000711 -0.000000555 -0.000000005 44 1 -0.000002609 -0.000001307 0.000000167 45 1 -0.000002267 -0.000000824 0.000000346 46 1 0.000003514 -0.000000220 -0.000001150 47 1 0.000003542 -0.000002244 -0.000002215 48 1 0.000003131 -0.000000780 -0.000001398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004877 RMS 0.000001850 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 0.000000109 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 19 74 DE= -1.41D-11 DEPred=-1.89D-11 R= 7.47D-01 Trust test= 7.47D-01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00259 0.00316 0.00391 0.00694 Eigenvalues --- 0.00960 0.00999 0.01203 0.01342 0.01616 Eigenvalues --- 0.01657 0.01809 0.01895 0.02081 0.02102 Eigenvalues --- 0.02151 0.02160 0.02186 0.02196 0.02201 Eigenvalues --- 0.02209 0.02215 0.02224 0.02234 0.02241 Eigenvalues --- 0.02256 0.02265 0.02268 0.02296 0.02423 Eigenvalues --- 0.02484 0.02583 0.03239 0.03692 0.04535 Eigenvalues --- 0.04866 0.04998 0.05439 0.05558 0.05652 Eigenvalues --- 0.05672 0.05881 0.06534 0.06908 0.07204 Eigenvalues --- 0.08180 0.08255 0.08631 0.09691 0.12774 Eigenvalues --- 0.14622 0.15382 0.15837 0.15939 0.15985 Eigenvalues --- 0.15995 0.16000 0.16001 0.16006 0.16015 Eigenvalues --- 0.16019 0.16040 0.16137 0.16782 0.17630 Eigenvalues --- 0.18836 0.19969 0.21500 0.21962 0.22030 Eigenvalues --- 0.22815 0.22932 0.23262 0.23745 0.24276 Eigenvalues --- 0.24598 0.24667 0.24876 0.24973 0.24989 Eigenvalues --- 0.25164 0.25583 0.25940 0.26516 0.27633 Eigenvalues --- 0.29081 0.29235 0.29511 0.30555 0.31546 Eigenvalues --- 0.33190 0.33839 0.34216 0.34585 0.34596 Eigenvalues --- 0.34676 0.34721 0.35001 0.35396 0.35484 Eigenvalues --- 0.35505 0.35540 0.35550 0.35590 0.35690 Eigenvalues --- 0.35740 0.35928 0.36201 0.36324 0.37871 Eigenvalues --- 0.39006 0.39296 0.40172 0.42425 0.42537 Eigenvalues --- 0.43107 0.43502 0.45801 0.46016 0.46510 Eigenvalues --- 0.46896 0.47038 0.47304 0.47698 0.47751 Eigenvalues --- 0.48070 0.49725 0.50134 0.50478 0.52408 Eigenvalues --- 0.53144 0.53865 0.54462 0.56648 0.60169 Eigenvalues --- 0.64714 0.68659 1.29965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.63893391D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26770 0.73230 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 -0.00000 2.54505 R9 2.73532 0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 0.00000 -0.00000 2.04392 R18 2.92960 0.00000 -0.00000 0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00164 D116 3.13847 -0.00000 -0.00000 0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 -0.00000 0.00000 -3.14027 D120 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D121 3.13041 -0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.530862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963342 7.934008 6.651640 2 9 0 -2.033484 10.791885 2.892937 3 9 0 2.330440 9.570824 -0.073271 4 8 0 1.107544 8.410837 4.416126 5 7 0 1.139980 11.152632 5.064388 6 7 0 2.168745 10.875924 5.890107 7 7 0 2.738509 12.508561 4.434593 8 7 0 -0.478880 7.355809 6.488330 9 7 0 3.707000 4.241661 12.056716 10 6 0 3.100276 11.713539 5.476451 11 6 0 1.500056 12.121412 4.200885 12 6 0 -0.086702 10.387080 5.130330 13 6 0 -0.047046 9.169787 4.171170 14 6 0 -1.327766 8.298331 4.357736 15 6 0 -1.293596 7.068910 3.440058 16 6 0 -1.457883 7.852544 5.790806 17 6 0 -2.195268 7.250146 8.027592 18 6 0 -0.874473 7.014121 7.766722 19 6 0 2.936073 4.713981 11.333920 20 6 0 0.108862 6.431823 8.698280 21 6 0 -0.140703 6.388305 10.075660 22 6 0 0.780888 5.823554 10.943000 23 6 0 1.975854 5.299545 10.436795 24 6 0 2.241270 5.346953 9.064421 25 6 0 1.310554 5.910766 8.204370 26 6 0 0.048639 9.668731 2.734309 27 6 0 1.163742 9.371498 1.952155 28 6 0 1.248242 9.869676 0.660845 29 6 0 0.260978 10.664945 0.101223 30 6 0 -0.856144 10.968314 0.872962 31 6 0 -0.940069 10.468421 2.161391 32 1 0 4.072577 11.757387 5.945537 33 1 0 0.833738 12.504654 3.439966 34 1 0 1.010902 8.011558 5.298143 35 1 0 -2.196963 8.913803 4.110612 36 1 0 -2.752090 7.042113 8.928928 37 1 0 -1.053367 6.815313 10.477747 38 1 0 0.587750 5.792834 12.009297 39 1 0 3.170487 4.941016 8.680808 40 1 0 1.505581 5.945963 7.138819 41 1 0 1.961107 8.762111 2.357485 42 1 0 0.371489 11.034070 -0.911212 43 1 0 -1.661410 11.585862 0.492829 44 1 0 -0.929924 11.037466 4.890377 45 1 0 -0.180554 10.044669 6.162651 46 1 0 -0.400347 6.477143 3.649384 47 1 0 -2.176660 6.447440 3.604250 48 1 0 -1.273969 7.375083 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812478 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668726 4.225583 4.795386 0.000000 5 N 5.451253 3.862151 5.505892 2.817576 0.000000 6 N 5.964320 5.162249 6.106660 3.061931 1.347864 7 N 7.638909 5.300528 5.396077 4.410411 2.188717 8 N 2.556078 5.210591 7.473498 2.814934 4.366255 9 N 9.345680 12.642525 13.320340 9.083931 10.160893 10 C 7.241091 5.820608 5.998606 4.000389 2.080186 11 C 6.592608 3.995531 5.046131 3.737480 1.346784 12 C 4.075169 2.993285 5.795370 2.416991 1.447469 13 C 4.023017 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438607 3.838771 15 C 3.721654 3.835012 5.633533 2.918724 5.023696 16 C 1.736111 4.167575 7.189664 2.963588 4.262294 17 C 1.717803 6.239773 9.565122 5.029758 5.927381 18 C 2.540270 6.274439 8.847242 4.135904 5.337406 19 C 8.191179 11.527688 12.412885 8.053951 9.164562 20 C 3.985440 7.569795 9.577517 4.821899 6.046024 21 C 4.698978 8.635140 10.919513 6.138328 7.032197 22 C 6.073635 9.869575 11.738882 7.028571 7.942675 23 C 6.757473 10.156298 11.350376 6.832463 7.988746 24 C 6.293040 9.274051 10.067097 5.681493 7.135755 25 C 4.977014 7.951052 9.107992 4.543386 6.112752 26 C 5.237058 2.371049 3.619214 2.352039 2.970228 27 C 6.417505 3.622820 2.345904 2.645219 3.585945 28 C 7.574555 4.074608 1.341414 4.031147 4.587907 29 C 7.795013 3.615845 2.347386 4.941261 5.063940 30 C 6.858602 2.344686 3.605920 4.790697 4.646131 31 C 5.538883 1.354749 4.061480 3.675623 3.636226 32 H 8.038717 6.894530 6.636426 4.725454 3.121263 33 H 6.754515 3.384343 4.815631 4.217487 2.135532 34 H 4.199118 4.773209 5.746701 0.972994 3.152403 35 H 2.829162 2.244248 6.199511 3.356499 4.130040 36 H 2.454820 7.142154 10.642653 6.093895 6.854140 37 H 4.420246 8.619924 11.417835 6.630119 7.275132 38 H 6.774907 10.722379 12.778835 8.048626 8.790003 39 H 7.120349 9.737218 9.938546 5.872214 7.468977 40 H 4.915378 7.350881 8.113830 3.694197 5.616612 41 H 6.586025 4.512588 2.588242 2.256096 3.703534 42 H 8.827696 4.507116 2.584710 5.983616 6.025980 43 H 7.277501 2.555261 4.507296 5.756749 5.379091 44 H 4.107103 2.295195 6.117091 3.357882 2.080395 45 H 3.526742 3.831802 6.739164 2.716423 2.043910 46 H 4.207723 4.675077 5.557537 2.569202 5.122014 47 H 3.480710 4.404619 6.602548 3.911530 5.938933 48 H 4.616656 3.535907 4.887648 3.292828 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445110 6.412510 0.000000 9 N 9.187314 11.286113 7.630624 0.000000 10 C 1.319266 1.359560 5.729230 9.974816 0.000000 11 C 2.202693 1.318435 5.644428 11.343507 2.086656 12 C 2.429665 3.600909 3.344633 10.006656 3.469312 13 C 3.282587 4.356159 2.974260 10.028016 4.252067 14 C 4.606272 5.853763 2.479594 10.053842 5.702870 15 C 5.699465 6.843740 3.168285 10.355969 6.710111 16 C 4.722617 6.413073 1.300666 8.886851 5.981882 17 C 6.062979 8.056223 2.307917 7.753812 7.380582 18 C 5.262735 7.371947 1.381134 6.861521 6.567230 19 C 8.257931 10.411302 6.490062 1.157518 9.128566 20 C 5.646148 7.875330 2.466388 5.387253 6.872065 21 C 6.556762 8.807328 3.730866 4.830888 7.746921 22 C 7.279032 9.533150 4.876362 3.507831 8.363889 23 C 7.197610 9.411588 5.083731 2.596176 8.185882 24 C 6.375817 8.542317 4.250995 3.510536 7.358317 25 C 5.544826 7.731828 2.869672 4.834194 6.657088 26 C 3.988888 4.265091 4.440783 11.390520 4.584002 27 C 4.333681 4.299251 5.228584 11.614023 4.653599 28 C 5.404169 4.840020 6.577390 12.945498 5.479044 29 C 6.098792 5.321200 7.231383 14.002408 6.168811 30 C 5.859200 5.289528 6.687666 13.825574 6.115613 31 C 4.871767 4.781376 5.350089 12.581147 5.372554 32 H 2.098721 2.151035 6.354863 9.693621 1.080432 33 H 3.230820 2.148826 6.125855 12.279295 3.148068 34 H 3.145729 4.894219 2.016433 8.195082 4.254638 35 H 5.106459 6.114420 3.321550 10.946518 6.145306 36 H 6.938815 8.956996 3.349986 7.703599 8.245727 37 H 6.922211 9.127491 4.066647 5.637191 8.139922 38 H 8.110601 10.349053 5.836238 3.483979 9.167640 39 H 6.634352 8.688192 4.894493 3.489082 7.492657 40 H 5.128702 7.204210 2.519699 5.651248 6.210592 41 H 4.121982 4.353690 4.999511 10.842402 4.442587 42 H 7.036553 6.029472 8.306982 15.014313 6.979269 43 H 6.656178 5.978977 7.432211 14.713279 6.893942 44 H 3.259954 3.978600 4.038749 10.910565 4.128325 45 H 2.506884 4.192597 2.724892 9.139365 3.744308 46 H 5.565100 6.844484 2.972849 9.620338 6.558382 47 H 6.612046 7.847645 3.467781 10.532193 7.686546 48 H 6.028852 6.828324 4.173123 11.315521 6.889988 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332641 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823326 3.914571 2.549920 1.534528 0.000000 16 C 5.431434 2.956389 2.519684 1.506435 2.483362 17 C 7.213067 4.762408 4.813717 3.913962 4.678817 18 C 6.666184 4.352930 4.273117 3.670948 4.347262 19 C 10.383273 8.933406 8.947524 8.927207 9.260067 20 C 7.384674 5.330344 5.292965 4.938429 5.479203 21 C 8.370996 6.359984 6.527512 6.144263 6.769313 22 C 9.253990 7.440807 7.598712 7.344157 7.883434 23 C 9.254773 7.635163 7.637339 7.540662 7.923022 24 C 8.372375 6.804366 6.617730 6.603146 6.862497 25 C 7.391612 5.607087 5.360130 5.240019 5.551717 26 C 3.205168 2.505047 1.524031 2.531403 3.009775 27 C 3.568182 3.563119 2.535887 3.625758 3.681613 28 C 4.203048 4.693195 3.806574 4.771996 4.693534 29 C 4.523697 5.048763 4.346820 5.122779 5.147425 30 C 4.237497 4.365210 3.842853 4.415301 4.688998 31 C 3.584149 3.090219 2.554047 3.111838 3.649198 32 H 3.129567 4.454426 5.178354 6.606807 7.553480 33 H 1.081597 2.861584 3.525873 4.817422 5.837197 34 H 4.281839 2.622213 1.931532 2.536923 3.106731 35 H 4.895391 2.768315 2.165950 1.093334 2.160867 36 H 8.138453 5.720353 5.872011 4.950008 5.679403 37 H 8.606605 6.502832 6.806551 6.303108 7.046353 38 H 10.092300 8.299528 8.558213 8.276057 8.865647 39 H 8.626594 7.271505 6.969351 7.084829 7.205652 40 H 6.838688 5.127661 4.648723 4.614750 4.772550 41 H 3.859481 3.810868 2.736482 3.877214 3.825178 42 H 5.346916 6.093338 5.429671 6.175237 6.117888 43 H 4.902179 5.042142 4.687620 5.084947 5.405951 44 H 2.748661 1.091606 2.187454 2.818660 4.240887 45 H 3.314489 1.091668 2.179275 2.761071 4.184079 46 H 5.981091 4.192753 2.765395 2.163005 1.091741 47 H 6.787353 4.713555 3.502545 2.171211 1.092239 48 H 5.787574 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486618 3.724069 1.399826 26 C 3.861387 6.237268 5.764050 10.336350 6.786026 27 C 4.890335 7.259065 6.597025 10.623141 7.434021 28 C 6.140719 8.543341 7.946925 11.972656 8.815747 29 C 6.575365 8.973367 8.566075 12.990134 9.583937 30 C 5.852802 8.173540 7.947321 12.764373 9.096515 31 C 4.503731 6.807726 6.584545 11.501015 7.754051 32 H 6.771833 7.996003 7.091445 8.940687 7.186812 33 H 5.693865 7.604673 7.196163 11.288442 8.065643 34 H 2.522479 4.278922 3.262423 7.142191 3.856187 35 H 2.120273 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737933 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184732 5.877933 4.636271 2.673106 3.405342 40 H 3.772838 4.023319 2.683259 4.600322 2.149140 41 H 4.929959 7.191079 6.352625 9.895166 7.004766 42 H 7.641057 10.040346 9.644634 14.016557 10.657954 43 H 6.484415 8.709540 8.627260 13.634106 9.850249 44 H 3.351602 5.078091 4.946084 9.820979 6.065571 45 H 2.564225 3.917453 3.498399 8.054292 4.423329 46 H 2.756047 4.794578 4.179188 8.561105 5.074711 47 H 2.696662 4.495624 4.398067 9.428293 5.583278 48 H 3.437404 5.712069 5.401926 10.235688 6.524951 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043163 9.094184 9.062684 7.972183 6.755464 27 C 8.751705 9.673147 9.446134 8.242715 7.147616 28 C 10.133502 11.059486 10.815948 9.594854 8.519485 29 C 10.860036 11.885011 11.770827 10.608558 9.453296 30 C 10.304270 11.426027 11.472666 10.406424 9.166401 31 C 8.939910 10.082318 10.183428 9.165270 7.896526 32 H 7.977260 8.427350 8.140723 7.360352 6.849385 33 H 9.076987 10.046662 10.108098 9.211315 8.149004 34 H 5.175501 6.058439 5.889983 4.774806 3.598510 35 H 6.796185 8.068380 8.396181 7.547221 6.170880 36 H 2.926056 4.245387 5.259626 5.274995 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344027 9.150907 8.790042 7.531586 6.537542 42 H 11.939716 12.955285 12.815461 11.634115 10.498758 43 H 11.007170 12.180931 12.313811 11.297216 10.025325 44 H 7.008903 8.169822 8.492940 7.736992 6.502718 45 H 5.355579 6.449335 6.740520 6.029431 4.845738 46 H 6.432132 7.417501 7.287113 6.130097 4.898557 47 H 6.784376 7.936849 8.077420 7.109335 5.797395 48 H 7.829517 8.930537 8.921483 7.809961 6.527724 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555767 5.486428 6.282380 7.062416 7.116597 33 H 3.026020 3.484129 3.852069 3.854839 3.435920 34 H 3.200846 3.615028 5.001347 5.883096 5.640079 35 H 2.739864 4.020294 4.968302 5.018284 4.062166 36 H 7.288107 8.332775 9.610357 10.006591 9.160144 37 H 8.325697 9.172534 10.535564 11.145376 10.466050 38 H 10.066709 10.690403 12.076600 12.870372 12.364804 39 H 8.213286 8.302467 9.607629 10.716243 10.653851 40 H 5.948225 6.225161 7.577988 8.564203 8.370347 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734895 3.973919 4.898682 4.949042 4.018687 45 H 3.456499 4.470858 5.686998 6.109058 5.412056 46 H 3.350400 3.701925 4.812327 5.528515 5.299706 47 H 4.010669 4.736857 5.666153 6.000052 5.444446 48 H 2.669737 3.181400 3.947200 4.292495 3.923319 31 32 33 34 35 31 C 0.000000 32 H 6.411538 0.000000 33 H 2.987874 4.162497 0.000000 34 H 4.436404 4.881005 4.865401 0.000000 35 H 2.792147 7.124609 4.746486 3.537609 0.000000 36 H 7.798882 8.815357 8.533828 5.318133 5.198803 37 H 9.084042 8.440398 9.244465 5.702676 6.800873 38 H 11.008025 9.191796 10.887722 7.081059 8.937802 39 H 9.484286 7.399891 9.493969 5.053163 8.091924 40 H 7.156020 6.464212 7.559717 2.810601 5.629115 41 H 3.371464 5.128752 4.055780 3.180203 4.515088 42 H 3.388367 7.825359 4.616171 6.935454 6.025877 43 H 2.133800 7.914547 3.969327 6.558044 4.529357 44 H 2.787702 5.163009 2.714192 3.617900 2.592945 45 H 4.094693 4.590171 3.807010 2.510077 3.091218 46 H 4.293684 7.291114 6.156111 2.657905 3.062331 47 H 4.447391 8.528196 6.766042 3.933992 2.517888 48 H 3.119818 7.773026 5.643917 3.751423 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309965 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289124 4.958116 4.298251 0.000000 40 H 4.746978 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877823 10.191183 7.486507 5.567706 42 H 11.068912 12.228512 13.944780 11.703271 9.590516 43 H 9.643806 11.082709 13.086135 11.599319 9.274021 44 H 5.965989 7.004321 8.971540 8.267251 6.075408 45 H 4.824980 5.459908 7.269916 6.604382 4.538210 46 H 5.807191 6.867848 8.445872 6.358126 4.011342 47 H 5.388594 6.974387 8.872164 7.525472 5.128699 48 H 6.710523 8.108406 9.923094 8.076560 5.683614 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945765 4.491574 0.000000 45 H 4.550929 7.164021 6.059298 1.779292 0.000000 46 H 3.530800 6.493100 6.136215 4.755739 4.369446 47 H 4.902372 6.922401 6.029080 4.927150 4.844575 48 H 3.520048 5.196625 4.635349 4.446889 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216420552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000005 0.000008 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1282 695. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3227 384. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000031 -0.000004317 -0.000002124 2 9 -0.000001188 -0.000001825 -0.000000566 3 9 0.000002012 0.000004350 0.000001501 4 8 0.000000708 0.000001290 0.000000390 5 7 -0.000002737 0.000000989 0.000001502 6 7 -0.000003110 0.000002125 0.000001841 7 7 -0.000003895 0.000003188 0.000002820 8 7 0.000000717 -0.000001266 -0.000000914 9 7 0.000001193 0.000001589 0.000000367 10 6 -0.000003791 0.000003210 0.000002811 11 6 -0.000003636 0.000001778 0.000002030 12 6 -0.000002007 -0.000000356 0.000000468 13 6 -0.000000029 0.000000053 -0.000000049 14 6 0.000000896 -0.000001529 -0.000001045 15 6 0.000002890 -0.000001166 -0.000001454 16 6 0.000000716 -0.000002288 -0.000001247 17 6 -0.000000035 -0.000003937 -0.000001924 18 6 0.000000465 -0.000002243 -0.000001301 19 6 0.000001151 0.000000851 0.000000187 20 6 0.000000599 -0.000001466 -0.000000863 21 6 -0.000000170 -0.000002254 -0.000001043 22 6 -0.000000008 -0.000001494 -0.000000719 23 6 0.000000850 0.000000157 -0.000000269 24 6 0.000001679 0.000000930 -0.000000046 25 6 0.000001462 0.000000167 -0.000000411 26 6 0.000000263 0.000000654 0.000000248 27 6 0.000000990 0.000002263 0.000000805 28 6 0.000001153 0.000002799 0.000001106 29 6 0.000000610 0.000001870 0.000000701 30 6 -0.000000243 0.000000284 0.000000214 31 6 -0.000000323 -0.000000344 0.000000022 32 1 -0.000004077 0.000004228 0.000003328 33 1 -0.000003528 0.000001322 0.000001674 34 1 0.000000692 0.000000851 0.000000191 35 1 0.000000326 -0.000002488 -0.000001318 36 1 -0.000000262 -0.000004884 -0.000002312 37 1 -0.000000906 -0.000003466 -0.000001431 38 1 -0.000000583 -0.000002104 -0.000000847 39 1 0.000002356 0.000002178 0.000000340 40 1 0.000002063 0.000000787 -0.000000253 41 1 0.000001510 0.000003040 0.000001011 42 1 0.000000729 0.000002367 0.000000924 43 1 -0.000000729 -0.000000524 -0.000000051 44 1 -0.000002618 -0.000001281 0.000000186 45 1 -0.000002185 -0.000000836 0.000000242 46 1 0.000003441 -0.000000200 -0.000001175 47 1 0.000003506 -0.000002280 -0.000002208 48 1 0.000003115 -0.000000775 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004884 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000043 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 19 75 DE= 5.23D-11 DEPred=-4.53D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00270 0.00370 0.00402 0.00703 Eigenvalues --- 0.00998 0.01097 0.01232 0.01359 0.01613 Eigenvalues --- 0.01678 0.01809 0.01887 0.02078 0.02102 Eigenvalues --- 0.02151 0.02161 0.02187 0.02195 0.02200 Eigenvalues --- 0.02210 0.02216 0.02224 0.02234 0.02241 Eigenvalues --- 0.02256 0.02265 0.02270 0.02298 0.02421 Eigenvalues --- 0.02484 0.02596 0.03262 0.03740 0.04521 Eigenvalues --- 0.04887 0.04987 0.05402 0.05564 0.05667 Eigenvalues --- 0.05742 0.05912 0.06521 0.06817 0.07551 Eigenvalues --- 0.08080 0.08254 0.08580 0.09523 0.12730 Eigenvalues --- 0.15020 0.15409 0.15845 0.15945 0.15983 Eigenvalues --- 0.15995 0.15998 0.16001 0.16004 0.16010 Eigenvalues --- 0.16017 0.16025 0.16097 0.16769 0.17490 Eigenvalues --- 0.18832 0.19793 0.21549 0.21935 0.22036 Eigenvalues --- 0.22872 0.22937 0.23227 0.23770 0.24082 Eigenvalues --- 0.24600 0.24652 0.24830 0.24948 0.24990 Eigenvalues --- 0.25188 0.25431 0.25925 0.26381 0.27731 Eigenvalues --- 0.29103 0.29270 0.29548 0.30611 0.31587 Eigenvalues --- 0.33223 0.33583 0.34252 0.34528 0.34622 Eigenvalues --- 0.34660 0.34726 0.35002 0.35389 0.35487 Eigenvalues --- 0.35492 0.35535 0.35543 0.35583 0.35695 Eigenvalues --- 0.35734 0.35910 0.36254 0.36300 0.37748 Eigenvalues --- 0.38479 0.39066 0.40122 0.42428 0.42536 Eigenvalues --- 0.42981 0.43591 0.45799 0.46048 0.46511 Eigenvalues --- 0.46702 0.46953 0.47231 0.47445 0.47759 Eigenvalues --- 0.48092 0.48405 0.50272 0.50525 0.52685 Eigenvalues --- 0.53085 0.53904 0.54261 0.56599 0.60092 Eigenvalues --- 0.64741 0.68627 1.29683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.65640629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69606 0.30394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 -0.00000 0.00000 -0.00000 3.24618 R3 2.56010 0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 -0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 -0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 -0.00000 0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.00000 -0.01264 D80 3.10867 0.00000 0.00000 -0.00000 -0.00000 3.10867 D81 -3.13019 -0.00000 -0.00000 -0.00000 -0.00000 -3.13019 D82 0.00449 0.00000 -0.00000 -0.00000 -0.00000 0.00449 D83 0.00927 -0.00000 -0.00000 0.00000 -0.00000 0.00927 D84 -3.13925 0.00000 -0.00000 0.00000 0.00000 -3.13925 D85 0.00699 0.00000 -0.00000 0.00000 0.00000 0.00699 D86 3.13873 0.00000 0.00000 -0.00000 -0.00000 3.13873 D87 -3.11452 0.00000 -0.00000 0.00000 0.00000 -3.11452 D88 0.01723 -0.00000 -0.00000 0.00000 0.00000 0.01723 D89 3.14015 -0.00000 -0.00000 -0.00000 -0.00000 3.14015 D90 0.00214 -0.00000 -0.00000 -0.00000 -0.00000 0.00214 D91 0.00833 -0.00000 -0.00000 -0.00000 -0.00000 0.00833 D92 -3.12969 -0.00000 -0.00000 0.00000 0.00000 -3.12969 D93 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D94 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D95 -0.00546 -0.00000 0.00000 -0.00000 0.00000 -0.00546 D96 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00031 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 0.00000 0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.031282D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963348 7.933993 6.651635 2 9 0 -2.033482 10.791891 2.892941 3 9 0 2.330437 9.570824 -0.073272 4 8 0 1.107541 8.410831 4.416123 5 7 0 1.139985 11.152624 5.064389 6 7 0 2.168751 10.875913 5.890106 7 7 0 2.738516 12.508552 4.434595 8 7 0 -0.478881 7.355810 6.488329 9 7 0 3.707007 4.241683 12.056721 10 6 0 3.100283 11.713527 5.476450 11 6 0 1.500062 12.121406 4.200888 12 6 0 -0.086699 10.387076 5.130332 13 6 0 -0.047048 9.169784 4.171170 14 6 0 -1.327770 8.298331 4.357735 15 6 0 -1.293604 7.068913 3.440054 16 6 0 -1.457885 7.852541 5.790804 17 6 0 -2.195273 7.250132 8.027587 18 6 0 -0.874476 7.014116 7.766720 19 6 0 2.936078 4.713998 11.333924 20 6 0 0.108861 6.431823 8.698279 21 6 0 -0.140707 6.388302 10.075658 22 6 0 0.780886 5.823556 10.943000 23 6 0 1.975857 5.299556 10.436797 24 6 0 2.241276 5.346968 9.064424 25 6 0 1.310558 5.910775 8.204371 26 6 0 0.048638 9.668731 2.734309 27 6 0 1.163739 9.371496 1.952154 28 6 0 1.248240 9.869677 0.660844 29 6 0 0.260978 10.664950 0.101226 30 6 0 -0.856143 10.968321 0.872966 31 6 0 -0.940069 10.468425 2.161393 32 1 0 4.072585 11.757372 5.945535 33 1 0 0.833743 12.504651 3.439970 34 1 0 1.010900 8.011553 5.298140 35 1 0 -2.196965 8.913806 4.110615 36 1 0 -2.752096 7.042094 8.928921 37 1 0 -1.053375 6.815303 10.477744 38 1 0 0.587745 5.792833 12.009297 39 1 0 3.170496 4.941038 8.680813 40 1 0 1.505587 5.945975 7.138820 41 1 0 1.961103 8.762107 2.357482 42 1 0 0.371489 11.034078 -0.911209 43 1 0 -1.661407 11.585872 0.492835 44 1 0 -0.929919 11.037465 4.890381 45 1 0 -0.180550 10.044664 6.162652 46 1 0 -0.400356 6.477144 3.649376 47 1 0 -2.176669 6.447444 3.604247 48 1 0 -1.273980 7.375089 2.391692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812485 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668729 4.225583 4.795385 0.000000 5 N 5.451264 3.862151 5.505891 2.817576 0.000000 6 N 5.964332 5.162249 6.106658 3.061931 1.347863 7 N 7.638920 5.300527 5.396076 4.410412 2.188717 8 N 2.556078 5.210590 7.473498 2.814933 4.366250 9 N 9.345680 12.642519 13.320338 9.083929 10.160877 10 C 7.241102 5.820608 5.998604 4.000389 2.080186 11 C 6.592618 3.995531 5.046130 3.737481 1.346784 12 C 4.075179 2.993285 5.795369 2.416992 1.447469 13 C 4.023021 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438607 3.838771 15 C 3.721647 3.835012 5.633533 2.918725 5.023696 16 C 1.736111 4.167577 7.189664 2.963587 4.262295 17 C 1.717803 6.239777 9.565123 5.029759 5.927388 18 C 2.540270 6.274440 8.847242 4.135904 5.337405 19 C 8.191179 11.527684 12.412883 8.053949 9.164547 20 C 3.985440 7.569793 9.577517 4.821898 6.046018 21 C 4.698978 8.635138 10.919514 6.138330 7.032194 22 C 6.073635 9.869572 11.738883 7.028572 7.942669 23 C 6.757473 10.156294 11.350375 6.832461 7.988733 24 C 6.293040 9.274046 10.067094 5.681489 7.135739 25 C 4.977014 7.951049 9.107990 4.543382 6.112738 26 C 5.237061 2.371049 3.619214 2.352039 2.970228 27 C 6.417506 3.622820 2.345904 2.645218 3.585944 28 C 7.574557 4.074608 1.341414 4.031147 4.587906 29 C 7.795016 3.615845 2.347386 4.941261 5.063939 30 C 6.858606 2.344686 3.605920 4.790696 4.646130 31 C 5.538888 1.354749 4.061480 3.675623 3.636226 32 H 8.038728 6.894530 6.636423 4.725455 3.121263 33 H 6.754525 3.384342 4.815631 4.217488 2.135532 34 H 4.199120 4.773209 5.746701 0.972994 3.152401 35 H 2.829163 2.244249 6.199512 3.356499 4.130040 36 H 2.454820 7.142159 10.642654 6.093897 6.854149 37 H 4.420245 8.619924 11.417837 6.630122 7.275135 38 H 6.774907 10.722376 12.778836 8.048627 8.789999 39 H 7.120350 9.737213 9.938542 5.872208 7.468956 40 H 4.915378 7.350877 8.113827 3.694190 5.616594 41 H 6.586026 4.512588 2.588241 2.256095 3.703533 42 H 8.827699 4.507116 2.584710 5.983616 6.025978 43 H 7.277506 2.555261 4.507296 5.756749 5.379090 44 H 4.107114 2.295195 6.117091 3.357882 2.080395 45 H 3.526755 3.831803 6.739164 2.716423 2.043911 46 H 4.207718 4.675076 5.557535 2.569202 5.122014 47 H 3.480699 4.404619 6.602549 3.911530 5.938933 48 H 4.616650 3.535905 4.887650 3.292829 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445104 6.412505 0.000000 9 N 9.187295 11.286093 7.630625 0.000000 10 C 1.319266 1.359560 5.729225 9.974795 0.000000 11 C 2.202693 1.318435 5.644423 11.343490 2.086656 12 C 2.429665 3.600910 3.344628 10.006644 3.469312 13 C 3.282587 4.356160 2.974258 10.028012 4.252067 14 C 4.606272 5.853763 2.479595 10.053843 5.702871 15 C 5.699465 6.843740 3.168290 10.355978 6.710111 16 C 4.722618 6.413074 1.300666 8.886851 5.981883 17 C 6.062987 8.056230 2.307917 7.753812 7.380590 18 C 5.262735 7.371946 1.381134 6.861521 6.567230 19 C 8.257914 10.411284 6.490062 1.157518 9.128547 20 C 5.646142 7.875324 2.466388 5.387253 6.872058 21 C 6.556759 8.807325 3.730866 4.830889 7.746919 22 C 7.279026 9.533143 4.876362 3.507831 8.363882 23 C 7.197595 9.411573 5.083731 2.596176 8.185866 24 C 6.375797 8.542298 4.250996 3.510536 7.358296 25 C 5.544809 7.731813 2.869672 4.834194 6.657071 26 C 3.988887 4.265091 4.440782 11.390517 4.584001 27 C 4.333680 4.299250 5.228583 11.614021 4.653598 28 C 5.404167 4.840018 6.577390 12.945496 5.479042 29 C 6.098790 5.321198 7.231383 14.002405 6.168809 30 C 5.859199 5.289526 6.687665 13.825570 6.115612 31 C 4.871766 4.781375 5.350088 12.581142 5.372553 32 H 2.098721 2.151035 6.354858 9.693597 1.080432 33 H 3.230820 2.148826 6.125851 12.279279 3.148068 34 H 3.145727 4.894218 2.016432 8.195080 4.254636 35 H 5.106459 6.114420 3.321550 10.946517 6.145305 36 H 6.938825 8.957005 3.349986 7.703599 8.245737 37 H 6.922215 9.127495 4.066647 5.637191 8.139927 38 H 8.110597 10.349048 5.836238 3.483979 9.167636 39 H 6.634326 8.688167 4.894493 3.489083 7.492628 40 H 5.128680 7.204191 2.519700 5.651248 6.210571 41 H 4.121981 4.353691 4.999510 10.842401 4.442587 42 H 7.036551 6.029470 8.306982 15.014310 6.979266 43 H 6.656177 5.978974 7.432210 14.713275 6.893940 44 H 3.259954 3.978599 4.038745 10.910553 4.128325 45 H 2.506885 4.192597 2.724886 9.139351 3.744308 46 H 5.565100 6.844484 2.972856 9.620351 6.558382 47 H 6.612046 7.847646 3.467786 10.532205 7.686546 48 H 6.028852 6.828325 4.173127 11.315532 6.889989 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332642 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823326 3.914571 2.549920 1.534528 0.000000 16 C 5.431435 2.956390 2.519684 1.506435 2.483362 17 C 7.213074 4.762414 4.813719 3.913962 4.678814 18 C 6.666183 4.352929 4.273117 3.670948 4.347264 19 C 10.383258 8.933395 8.947520 8.927208 9.260076 20 C 7.384668 5.330339 5.292963 4.938429 5.479208 21 C 8.370993 6.359981 6.527511 6.144264 6.769316 22 C 9.253983 7.440801 7.598710 7.344158 7.883439 23 C 9.254760 7.635154 7.637336 7.540663 7.923031 24 C 8.372359 6.804354 6.617725 6.603147 6.862507 25 C 7.391598 5.607077 5.360126 5.240020 5.551726 26 C 3.205168 2.505047 1.524031 2.531403 3.009774 27 C 3.568182 3.563118 2.535887 3.625758 3.681613 28 C 4.203047 4.693195 3.806573 4.771997 4.693533 29 C 4.523696 5.048763 4.346820 5.122780 5.147425 30 C 4.237496 4.365209 3.842853 4.415302 4.688997 31 C 3.584148 3.090219 2.554047 3.111838 3.649198 32 H 3.129567 4.454426 5.178354 6.606807 7.553480 33 H 1.081597 2.861584 3.525873 4.817422 5.837196 34 H 4.281838 2.622211 1.931532 2.536923 3.106733 35 H 4.895391 2.768315 2.165949 1.093334 2.160867 36 H 8.138461 5.720360 5.872014 4.950008 5.679399 37 H 8.606607 6.502833 6.806552 6.303108 7.046354 38 H 10.092295 8.299524 8.558213 8.276057 8.865652 39 H 8.626573 7.271490 6.969345 7.084830 7.205664 40 H 6.838672 5.127648 4.648717 4.614751 4.772560 41 H 3.859482 3.810868 2.736482 3.877214 3.825178 42 H 5.346914 6.093337 5.429671 6.175237 6.117888 43 H 4.902177 5.042142 4.687620 5.084948 5.405951 44 H 2.748661 1.091606 2.187454 2.818660 4.240886 45 H 3.314488 1.091668 2.179275 2.761071 4.184080 46 H 5.981091 4.192752 2.765394 2.163005 1.091741 47 H 6.787354 4.713555 3.502545 2.171211 1.092239 48 H 5.787575 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026316 2.502250 3.721980 1.400483 22 C 5.972771 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538798 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486618 3.724069 1.399826 26 C 3.861388 6.237270 5.764050 10.336346 6.786025 27 C 4.890335 7.259066 6.597025 10.623139 7.434020 28 C 6.140719 8.543342 7.946925 11.972654 8.815746 29 C 6.575366 8.973369 8.566075 12.990131 9.583936 30 C 5.852803 8.173543 7.947321 12.764370 9.096514 31 C 4.503732 6.807729 6.584546 11.501011 7.754050 32 H 6.771835 7.996011 7.091445 8.940665 7.186806 33 H 5.693866 7.604679 7.196162 11.288428 8.065638 34 H 2.522480 4.278924 3.262424 7.142189 3.856186 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817354 2.737933 2.724185 4.589582 2.159709 38 H 6.862700 5.071778 4.650708 2.671082 3.405947 39 H 6.184733 5.877933 4.636272 2.673106 3.405342 40 H 3.772839 4.023319 2.683260 4.600322 2.149140 41 H 4.929959 7.191080 6.352625 9.895164 7.004765 42 H 7.641058 10.040348 9.644634 14.016554 10.657954 43 H 6.484417 8.709543 8.627260 13.634102 9.850248 44 H 3.351604 5.078097 4.946083 9.820968 6.065566 45 H 2.564226 3.917461 3.498398 8.054280 4.423323 46 H 2.756047 4.794576 4.179192 8.561118 5.074719 47 H 2.696661 4.495619 4.398068 9.428304 5.583284 48 H 3.437404 5.712067 5.401929 10.235698 6.524956 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043163 9.094182 9.062681 7.972179 6.755461 27 C 8.751706 9.673147 9.446132 8.242712 7.147613 28 C 10.133502 11.059486 10.815946 9.594851 8.519482 29 C 10.860036 11.885010 11.770824 10.608555 9.453294 30 C 10.304269 11.426025 11.472663 10.406421 9.166399 31 C 8.939909 10.082317 10.183425 9.165266 7.896523 32 H 7.977259 8.427343 8.140706 7.360329 6.849367 33 H 9.076984 10.046655 10.108087 9.211301 8.148992 34 H 5.175502 6.058439 5.889981 4.774802 3.598505 35 H 6.796184 8.068379 8.396180 7.547221 6.170880 36 H 2.926055 4.245387 5.259625 5.274995 4.279019 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344028 9.150908 8.790041 7.531583 6.537539 42 H 11.939716 12.955285 12.815459 11.634112 10.498756 43 H 11.007169 12.180929 12.313808 11.297212 10.025323 44 H 7.008899 8.169816 8.492930 7.736980 6.502708 45 H 5.355575 6.449328 6.740509 6.029417 4.845726 46 H 6.432139 7.417510 7.287124 6.130110 4.898569 47 H 6.784379 7.936855 8.077429 7.109347 5.797405 48 H 7.829521 8.930543 8.921491 7.809971 6.527733 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555767 5.486427 6.282378 7.062414 7.116595 33 H 3.026020 3.484129 3.852069 3.854838 3.435919 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968303 5.018285 4.062167 36 H 7.288109 8.332776 9.610359 10.006593 9.160148 37 H 8.325699 9.172535 10.535565 11.145377 10.466050 38 H 10.066708 10.690404 12.076601 12.870372 12.364803 39 H 8.213281 8.302463 9.607624 10.716239 10.653846 40 H 5.948221 6.225156 7.577984 8.564200 8.370344 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734895 3.973919 4.898681 4.949041 4.018687 45 H 3.456499 4.470857 5.686998 6.109058 5.412056 46 H 3.350398 3.701923 4.812325 5.528513 5.299704 47 H 4.010669 4.736858 5.666153 6.000053 5.444448 48 H 2.669737 3.181401 3.947201 4.292495 3.923319 31 32 33 34 35 31 C 0.000000 32 H 6.411537 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.881003 4.865400 0.000000 35 H 2.792148 7.124609 4.746485 3.537609 0.000000 36 H 7.798886 8.815367 8.533836 5.318135 5.198803 37 H 9.084042 8.440404 9.244466 5.702679 6.800871 38 H 11.008024 9.191792 10.887717 7.081060 8.937800 39 H 9.484281 7.399859 9.493950 5.053157 8.091924 40 H 7.156016 6.464189 7.559703 2.810593 5.629116 41 H 3.371464 5.128752 4.055782 3.180202 4.515088 42 H 3.388367 7.825356 4.616170 6.935453 6.025879 43 H 2.133801 7.914545 3.969325 6.558044 4.529359 44 H 2.787702 5.163009 2.714191 3.617898 2.592945 45 H 4.094693 4.590171 3.807010 2.510075 3.091217 46 H 4.293682 7.291114 6.156111 2.657908 3.062331 47 H 4.447392 8.528196 6.766042 3.933994 2.517888 48 H 3.119818 7.773028 5.643917 3.751427 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309965 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289124 4.958116 4.298251 0.000000 40 H 4.746978 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877825 10.191184 7.486502 5.567701 42 H 11.068914 12.228513 13.944780 11.703267 9.590513 43 H 9.643810 11.082709 13.086134 11.599315 9.274019 44 H 5.965997 7.004321 8.971535 8.267236 6.075396 45 H 4.824989 5.459909 7.269911 6.604366 4.538195 46 H 5.807188 6.867852 8.445880 6.358141 4.011356 47 H 5.388588 6.974387 8.872168 7.525487 5.128713 48 H 6.710520 8.108407 9.923099 8.076572 5.683625 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945764 4.491574 0.000000 45 H 4.550929 7.164021 6.059298 1.779292 0.000000 46 H 3.530798 6.493098 6.136213 4.755739 4.369447 47 H 4.902371 6.922402 6.029081 4.927150 4.844576 48 H 3.520050 5.196626 4.635348 4.446889 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217473475 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000011 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3034 2933. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3227 384. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 -0.000004274 -0.000002115 2 9 -0.000001185 -0.000001855 -0.000000547 3 9 0.000001973 0.000004361 0.000001537 4 8 0.000000736 0.000001298 0.000000429 5 7 -0.000002844 0.000001075 0.000001415 6 7 -0.000003047 0.000002056 0.000001949 7 7 -0.000004069 0.000003188 0.000002824 8 7 0.000000768 -0.000001378 -0.000000946 9 7 0.000001204 0.000001521 0.000000379 10 6 -0.000003754 0.000003240 0.000002780 11 6 -0.000003505 0.000001789 0.000001966 12 6 -0.000001965 -0.000000369 0.000000429 13 6 -0.000000015 0.000000010 0.000000013 14 6 0.000000887 -0.000001574 -0.000001041 15 6 0.000002877 -0.000001178 -0.000001476 16 6 0.000000578 -0.000002205 -0.000001274 17 6 -0.000000013 -0.000003855 -0.000001912 18 6 0.000000434 -0.000002259 -0.000001262 19 6 0.000000951 0.000001028 0.000000003 20 6 0.000000596 -0.000001439 -0.000000886 21 6 -0.000000142 -0.000002241 -0.000001001 22 6 0.000000117 -0.000001520 -0.000000761 23 6 0.000000938 0.000000084 -0.000000187 24 6 0.000001625 0.000000905 0.000000066 25 6 0.000001538 0.000000120 -0.000000379 26 6 0.000000230 0.000000665 0.000000241 27 6 0.000001033 0.000002268 0.000000801 28 6 0.000001202 0.000002821 0.000001023 29 6 0.000000575 0.000001859 0.000000728 30 6 -0.000000231 0.000000263 0.000000201 31 6 -0.000000359 -0.000000301 -0.000000016 32 1 -0.000004078 0.000004222 0.000003347 33 1 -0.000003496 0.000001311 0.000001723 34 1 0.000000697 0.000000857 0.000000200 35 1 0.000000324 -0.000002491 -0.000001318 36 1 -0.000000262 -0.000004881 -0.000002313 37 1 -0.000000902 -0.000003439 -0.000001426 38 1 -0.000000585 -0.000002080 -0.000000877 39 1 0.000002310 0.000002156 0.000000333 40 1 0.000002046 0.000000762 -0.000000272 41 1 0.000001518 0.000003052 0.000001028 42 1 0.000000733 0.000002357 0.000000930 43 1 -0.000000732 -0.000000546 -0.000000044 44 1 -0.000002627 -0.000001278 0.000000179 45 1 -0.000002196 -0.000000857 0.000000255 46 1 0.000003445 -0.000000203 -0.000001171 47 1 0.000003514 -0.000002270 -0.000002209 48 1 0.000003125 -0.000000775 -0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004881 RMS 0.000001850 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 0.000000044 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 19 76 DE= -4.32D-11 DEPred=-4.03D-12 R= 1.07D+01 Trust test= 1.07D+01 RLast= 2.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00158 0.00255 0.00367 0.00396 0.00691 Eigenvalues --- 0.00994 0.01001 0.01194 0.01337 0.01611 Eigenvalues --- 0.01700 0.01814 0.01915 0.02089 0.02102 Eigenvalues --- 0.02151 0.02161 0.02188 0.02196 0.02202 Eigenvalues --- 0.02210 0.02216 0.02225 0.02234 0.02241 Eigenvalues --- 0.02254 0.02265 0.02269 0.02298 0.02432 Eigenvalues --- 0.02487 0.02667 0.03270 0.03695 0.04552 Eigenvalues --- 0.04869 0.05042 0.05422 0.05559 0.05666 Eigenvalues --- 0.05694 0.05884 0.06539 0.06924 0.07350 Eigenvalues --- 0.08114 0.08257 0.08586 0.09595 0.12743 Eigenvalues --- 0.14647 0.15457 0.15840 0.15953 0.15984 Eigenvalues --- 0.15996 0.16000 0.16001 0.16005 0.16016 Eigenvalues --- 0.16017 0.16037 0.16117 0.16804 0.17437 Eigenvalues --- 0.18829 0.19834 0.21483 0.21929 0.22036 Eigenvalues --- 0.22820 0.22929 0.23263 0.23744 0.24150 Eigenvalues --- 0.24594 0.24649 0.24876 0.24957 0.24990 Eigenvalues --- 0.25165 0.25469 0.25934 0.26448 0.27720 Eigenvalues --- 0.29099 0.29373 0.29502 0.30565 0.31640 Eigenvalues --- 0.33214 0.33733 0.34104 0.34553 0.34609 Eigenvalues --- 0.34669 0.34727 0.35001 0.35393 0.35487 Eigenvalues --- 0.35498 0.35541 0.35543 0.35582 0.35684 Eigenvalues --- 0.35729 0.35903 0.36205 0.36292 0.37929 Eigenvalues --- 0.38822 0.39072 0.40189 0.42428 0.42538 Eigenvalues --- 0.43033 0.43492 0.45803 0.45998 0.46512 Eigenvalues --- 0.46827 0.46963 0.47316 0.47454 0.47758 Eigenvalues --- 0.48070 0.48819 0.50252 0.50418 0.52507 Eigenvalues --- 0.53132 0.53908 0.54257 0.56549 0.60044 Eigenvalues --- 0.64728 0.68190 1.29757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-5.03590905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57745100D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 -0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 0.00000 0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 -0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92828 A29 1.88716 -0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 -0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 -0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 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0.00000 2.09327 A59 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 0.00000 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0.00000 0.00037 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.484723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963316 7.934082 6.651667 2 9 0 -2.033495 10.791859 2.892915 3 9 0 2.330462 9.570833 -0.073258 4 8 0 1.107554 8.410861 4.416140 5 7 0 1.139955 11.152660 5.064381 6 7 0 2.168714 10.875978 5.890116 7 7 0 2.738474 12.508600 4.434584 8 7 0 -0.478876 7.355797 6.488330 9 7 0 3.706977 4.241569 12.056690 10 6 0 3.100239 11.713599 5.476458 11 6 0 1.500028 12.121432 4.200868 12 6 0 -0.086719 10.387094 5.130323 13 6 0 -0.047044 9.169795 4.171172 14 6 0 -1.327755 8.298325 4.357738 15 6 0 -1.293564 7.068895 3.440075 16 6 0 -1.457873 7.852555 5.790812 17 6 0 -2.195246 7.250215 8.027618 18 6 0 -0.874462 7.014141 7.766733 19 6 0 2.936056 4.713909 11.333900 20 6 0 0.108866 6.431820 8.698283 21 6 0 -0.140681 6.388323 10.075667 22 6 0 0.780903 5.823550 10.942999 23 6 0 1.975845 5.299497 10.436784 24 6 0 2.241244 5.346884 9.064405 25 6 0 1.310535 5.910720 8.204362 26 6 0 0.048643 9.668729 2.734307 27 6 0 1.163755 9.371505 1.952162 28 6 0 1.248255 9.869675 0.660849 29 6 0 0.260985 10.664927 0.101216 30 6 0 -0.856146 10.968288 0.872946 31 6 0 -0.940072 10.468403 2.161378 32 1 0 4.072534 11.757467 5.945555 33 1 0 0.833715 12.504653 3.439934 34 1 0 1.010906 8.011573 5.298151 35 1 0 -2.196958 8.913784 4.110602 36 1 0 -2.752062 7.042214 8.928965 37 1 0 -1.053326 6.815364 10.477762 38 1 0 0.587778 5.792845 12.009300 39 1 0 3.170442 4.940913 8.680784 40 1 0 1.505548 5.945901 7.138808 41 1 0 1.961126 8.762132 2.357501 42 1 0 0.371496 11.034046 -0.911222 43 1 0 -1.661418 11.585822 0.492803 44 1 0 -0.929947 11.037469 4.890361 45 1 0 -0.180570 10.044690 6.162645 46 1 0 -0.400310 6.477140 3.649414 47 1 0 -2.176622 6.447417 3.604267 48 1 0 -1.273932 7.375057 2.391708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812450 0.000000 3 F 8.713648 5.416015 0.000000 4 O 4.668714 4.225583 4.795386 0.000000 5 N 5.451197 3.862153 5.505890 2.817575 0.000000 6 N 5.964264 5.162252 6.106668 3.061939 1.347864 7 N 7.638853 5.300531 5.396071 4.410409 2.188717 8 N 2.556078 5.210601 7.473499 2.814941 4.366281 9 N 9.345680 12.642551 13.320340 9.083942 10.160963 10 C 7.241034 5.820612 5.998612 4.000393 2.080186 11 C 6.592554 3.995534 5.046120 3.737474 1.346784 12 C 4.075116 2.993287 5.795368 2.416990 1.447469 13 C 4.022995 2.865487 4.881449 1.403242 2.477608 14 C 2.840747 2.976824 5.885198 2.438608 3.838771 15 C 3.721687 3.835015 5.633539 2.918723 5.023696 16 C 1.736110 4.167572 7.189665 2.963587 4.262288 17 C 1.717803 6.239758 9.565118 5.029748 5.927344 18 C 2.540270 6.274441 8.847240 4.135903 5.337407 19 C 8.191180 11.527712 12.412885 8.053961 9.164626 20 C 3.985440 7.569805 9.577516 4.821901 6.046049 21 C 4.698980 8.635148 10.919505 6.138322 7.032205 22 C 6.073636 9.869589 11.738875 7.028569 7.942700 23 C 6.757474 10.156318 11.350376 6.832472 7.988801 24 C 6.293040 9.274073 10.067104 5.681512 7.135829 25 C 4.977013 7.951070 9.108000 4.543405 6.112815 26 C 5.237042 2.371049 3.619214 2.352039 2.970229 27 C 6.417495 3.622820 2.345904 2.645218 3.585943 28 C 7.574547 4.074608 1.341414 4.031147 4.587906 29 C 7.795001 3.615845 2.347386 4.941261 5.063940 30 C 6.858585 2.344686 3.605920 4.790696 4.646132 31 C 5.538863 1.354749 4.061481 3.675623 3.636228 32 H 8.038660 6.894534 6.636437 4.725462 3.121263 33 H 6.754465 3.384344 4.815608 4.217476 2.135532 34 H 4.199102 4.773210 5.746699 0.972994 3.152416 35 H 2.829158 2.244247 6.199511 3.356499 4.130041 36 H 2.454820 7.142133 10.642649 6.093884 6.854091 37 H 4.420248 8.619927 11.417822 6.630104 7.275116 38 H 6.774909 10.722391 12.778824 8.048618 8.790017 39 H 7.120348 9.737245 9.938559 5.872243 7.469072 40 H 4.915376 7.350900 8.113846 3.694232 5.616693 41 H 6.586020 4.512588 2.588242 2.256096 3.703531 42 H 8.827686 4.507116 2.584710 5.983616 6.025979 43 H 7.277483 2.555261 4.507296 5.756748 5.379093 44 H 4.107043 2.295198 6.117091 3.357881 2.080395 45 H 3.526682 3.831805 6.739163 2.716421 2.043910 46 H 4.207755 4.675080 5.557548 2.569202 5.122014 47 H 3.480763 4.404620 6.602554 3.911530 5.938933 48 H 4.616685 3.535912 4.887653 3.292824 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445139 6.412533 0.000000 9 N 9.187397 11.286199 7.630624 0.000000 10 C 1.319265 1.359560 5.729257 9.974909 0.000000 11 C 2.202693 1.318435 5.644450 11.343580 2.086656 12 C 2.429664 3.600910 3.344657 10.006707 3.469312 13 C 3.282592 4.356158 2.974271 10.028035 4.252070 14 C 4.606275 5.853763 2.479592 10.053839 5.702873 15 C 5.699469 6.843739 3.168263 10.355928 6.710114 16 C 4.722613 6.413067 1.300666 8.886851 5.981878 17 C 6.062938 8.056184 2.307917 7.753813 7.380540 18 C 5.262737 7.371947 1.381134 6.861522 6.567231 19 C 8.258008 10.411379 6.490061 1.157518 9.128650 20 C 5.646177 7.875355 2.466388 5.387253 6.872092 21 C 6.556766 8.807334 3.730867 4.830889 7.746925 22 C 7.279057 9.533176 4.876362 3.507831 8.363915 23 C 7.197675 9.411651 5.083730 2.596176 8.185951 24 C 6.375912 8.542403 4.250994 3.510536 7.358416 25 C 5.544906 7.731898 2.869670 4.834194 6.657169 26 C 3.988895 4.265091 4.440790 11.390535 4.584008 27 C 4.333689 4.299247 5.228588 11.614031 4.653605 28 C 5.404177 4.840016 6.577393 12.945505 5.479050 29 C 6.098799 5.321200 7.231387 14.002420 6.168818 30 C 5.859206 5.289530 6.687672 13.825591 6.115619 31 C 4.871772 4.781378 5.350096 12.581166 5.372559 32 H 2.098721 2.151035 6.354891 9.693726 1.080432 33 H 3.230820 2.148826 6.125874 12.279360 3.148068 34 H 3.145752 4.894230 2.016437 8.195094 4.254656 35 H 5.106463 6.114421 3.321553 10.946522 6.145309 36 H 6.938759 8.956942 3.349986 7.703601 8.245669 37 H 6.922184 9.127469 4.066649 5.637191 8.139893 38 H 8.110611 10.349066 5.836239 3.483979 9.167650 39 H 6.634477 8.688308 4.894491 3.489082 7.492790 40 H 5.128808 7.204300 2.519696 5.651248 6.210699 41 H 4.121990 4.353684 4.999513 10.842405 4.442592 42 H 7.036560 6.029472 8.306985 15.014323 6.979275 43 H 6.656183 5.978980 7.432217 14.713300 6.893948 44 H 3.259952 3.978602 4.038771 10.910618 4.128324 45 H 2.506880 4.192596 2.724922 9.139420 3.744305 46 H 5.565106 6.844484 2.972819 9.620285 6.558387 47 H 6.612050 7.847645 3.467754 10.532140 7.686549 48 H 6.028857 6.828324 4.173103 11.315480 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757847 2.549513 1.560285 0.000000 15 C 5.823323 3.914570 2.549921 1.534527 0.000000 16 C 5.431428 2.956383 2.519681 1.506434 2.483363 17 C 7.213031 4.762375 4.813703 3.913962 4.678832 18 C 6.666185 4.352932 4.273117 3.670947 4.347254 19 C 10.383339 8.933453 8.947542 8.927204 9.260029 20 C 7.384697 5.330365 5.292972 4.938427 5.479182 21 C 8.371005 6.359993 6.527512 6.144263 6.769298 22 C 9.254015 7.440828 7.598717 7.344156 7.883412 23 C 9.254828 7.635204 7.637354 7.540659 7.922988 24 C 8.372448 6.804420 6.617753 6.603142 6.862455 25 C 7.391672 5.607135 5.360151 5.240014 5.551678 26 C 3.205163 2.505047 1.524031 2.531404 3.009778 27 C 3.568172 3.563118 2.535887 3.625759 3.681618 28 C 4.203038 4.693194 3.806573 4.771997 4.693539 29 C 4.523691 5.048763 4.346820 5.122780 5.147431 30 C 4.237495 4.365210 3.842852 4.415302 4.689003 31 C 3.584148 3.090220 2.554047 3.111838 3.649202 32 H 3.129567 4.454426 5.178360 6.606811 7.553486 33 H 1.081597 2.861585 3.525865 4.817418 5.837190 34 H 4.281847 2.622222 1.931533 2.536916 3.106714 35 H 4.895391 2.768317 2.165950 1.093334 2.160867 36 H 8.138404 5.720311 5.871994 4.950008 5.679423 37 H 8.606589 6.502822 6.806544 6.303109 7.046350 38 H 10.092315 8.299542 8.558215 8.276056 8.865629 39 H 8.626690 7.271572 6.969380 7.084823 7.205601 40 H 6.838764 5.127721 4.648752 4.614743 4.772501 41 H 3.859469 3.810867 2.736482 3.877216 3.825182 42 H 5.346910 6.093338 5.429671 6.175238 6.117894 43 H 4.902179 5.042143 4.687620 5.084947 5.405956 44 H 2.748665 1.091606 2.187454 2.818661 4.240888 45 H 3.314489 1.091668 2.179275 2.761071 4.184078 46 H 5.981088 4.192752 2.765397 2.163005 1.091741 47 H 6.787351 4.713555 3.502546 2.171210 1.092239 48 H 5.787572 4.240501 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229740 0.000000 21 C 4.715819 3.026317 2.502251 3.721980 1.400482 22 C 5.972772 4.403667 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538796 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757125 2.486618 3.724069 1.399826 26 C 3.861386 6.237258 5.764049 10.336363 6.786031 27 C 4.890335 7.259058 6.597024 10.623148 7.434022 28 C 6.140719 8.543334 7.946923 11.972662 8.815748 29 C 6.575364 8.973359 8.566074 12.990144 9.583940 30 C 5.852801 8.173530 7.947321 12.764389 9.096521 31 C 4.503729 6.807714 6.584545 11.501033 7.754058 32 H 6.771830 7.995960 7.091446 8.940781 7.186841 33 H 5.693858 7.604641 7.196165 11.288501 8.065664 34 H 2.522473 4.278909 3.262419 7.142203 3.856189 35 H 2.120274 4.255641 4.327231 9.806265 5.702963 36 H 3.489925 1.079692 2.208382 6.599955 2.934400 37 H 4.817356 2.737934 2.724186 4.589582 2.159709 38 H 6.862702 5.071779 4.650708 2.671082 3.405947 39 H 6.184730 5.877934 4.636271 2.673106 3.405342 40 H 3.772835 4.023319 2.683258 4.600322 2.149140 41 H 4.929960 7.191074 6.352623 9.895168 7.004765 42 H 7.641056 10.040339 9.644633 14.016566 10.657957 43 H 6.484413 8.709529 8.627260 13.634125 9.850256 44 H 3.351596 5.078056 4.946086 9.821028 6.065592 45 H 2.564219 3.917414 3.498401 8.054345 4.423354 46 H 2.756046 4.794592 4.179175 8.561055 5.074682 47 H 2.696664 4.495650 4.398058 9.428243 5.583252 48 H 3.437404 5.712082 5.401919 10.235650 6.524931 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043163 9.094187 9.062695 7.972201 6.755479 27 C 8.751700 9.673144 9.446139 8.242728 7.147627 28 C 10.133497 11.059483 10.815952 9.594865 8.519495 29 C 10.860034 11.885012 11.770835 10.608571 9.453307 30 C 10.304273 11.426033 11.472679 10.406441 9.166414 31 C 8.939913 10.082326 10.183443 9.165289 7.896541 32 H 7.977262 8.427375 8.140799 7.360463 6.849474 33 H 9.076998 10.046687 10.108148 9.211378 8.149054 34 H 5.175495 6.058437 5.889992 4.774826 3.598530 35 H 6.796191 8.068386 8.396185 7.547223 6.170881 36 H 2.926056 4.245388 5.259627 5.274997 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154745 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395725 3.874526 3.393474 2.146625 1.083823 41 H 8.344018 9.150900 8.790043 7.531597 6.537553 42 H 11.939714 12.955286 12.815468 11.634127 10.498768 43 H 11.007175 12.180941 12.313826 11.297233 10.025339 44 H 7.008915 8.169846 8.492982 7.737044 6.502762 45 H 5.355590 6.449360 6.740567 6.029492 4.845793 46 H 6.432109 7.417468 7.287067 6.130043 4.898507 47 H 6.784362 7.936823 8.077375 7.109278 5.797343 48 H 7.829503 8.930515 8.921448 7.809919 6.527687 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555776 5.486438 6.282391 7.062426 7.116605 33 H 3.026006 3.484108 3.852048 3.854823 3.435910 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739863 4.020293 4.968301 5.018283 4.062164 36 H 7.288093 8.332766 9.610349 10.006580 9.160130 37 H 8.325691 9.172522 10.535553 11.145370 10.466048 38 H 10.066709 10.690396 12.076594 12.870371 12.364809 39 H 8.213310 8.302487 9.607646 10.716262 10.653872 40 H 5.948247 6.225181 7.578004 8.564219 8.370364 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734896 3.973920 4.898682 4.949043 4.018689 45 H 3.456499 4.470856 5.686997 6.109059 5.412057 46 H 3.350405 3.701933 4.812336 5.528524 5.299714 47 H 4.010671 4.736861 5.666158 6.000057 5.444450 48 H 2.669740 3.181403 3.947204 4.292501 3.923326 31 32 33 34 35 31 C 0.000000 32 H 6.411545 0.000000 33 H 2.987866 4.162497 0.000000 34 H 4.436404 4.881026 4.865402 0.000000 35 H 2.792146 7.124613 4.746484 3.537605 0.000000 36 H 7.798866 8.815296 8.533785 5.318119 5.198801 37 H 9.084040 8.440363 9.244456 5.702661 6.800881 38 H 11.008031 9.191803 10.887740 7.081052 8.937809 39 H 9.484310 7.400044 9.494049 5.053192 8.091925 40 H 7.156039 6.464330 7.559779 2.810638 5.629112 41 H 3.371465 5.128763 4.055759 3.180201 4.515088 42 H 3.388367 7.825370 4.616155 6.935453 6.025876 43 H 2.133801 7.914554 3.969322 6.558044 4.529355 44 H 2.787704 5.163008 2.714198 3.617907 2.592947 45 H 4.094694 4.590167 3.807013 2.510086 3.091221 46 H 4.293690 7.291121 6.156104 2.657885 3.062331 47 H 4.447394 8.528201 6.766036 3.933976 2.517887 48 H 3.119824 7.773033 5.643909 3.751407 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309965 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289126 4.958116 4.298250 0.000000 40 H 4.746978 4.295628 4.958571 2.481847 0.000000 41 H 8.267792 8.877808 10.191171 7.486526 5.567728 42 H 11.068903 12.228506 13.944778 11.703287 9.590530 43 H 9.643791 11.082710 13.086144 11.599341 9.274037 44 H 5.965944 7.004316 8.971558 8.267314 6.075460 45 H 4.824931 5.459898 7.269932 6.604456 4.538277 46 H 5.807211 6.867836 8.445843 6.358062 4.011282 47 H 5.388629 6.974390 8.872145 7.525402 5.128633 48 H 6.710542 8.108403 9.923076 8.076509 5.683569 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945766 4.491576 0.000000 45 H 4.550927 7.164021 6.059299 1.779293 0.000000 46 H 3.530808 6.493110 6.136221 4.755740 4.369443 47 H 4.902376 6.922406 6.029083 4.927151 4.844574 48 H 3.520049 5.196632 4.635356 4.446893 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367505 0.0722973 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1212844688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000055 0.000024 -0.000022 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1359 732. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000064 -0.000004336 -0.000002084 2 9 -0.000001150 -0.000001821 -0.000000530 3 9 0.000001970 0.000004343 0.000001550 4 8 0.000000737 0.000001307 0.000000452 5 7 -0.000002744 0.000001099 0.000001476 6 7 -0.000003100 0.000001996 0.000001974 7 7 -0.000004102 0.000003309 0.000002915 8 7 0.000000889 -0.000001167 -0.000000946 9 7 0.000001271 0.000001561 0.000000451 10 6 -0.000003689 0.000003177 0.000002623 11 6 -0.000003539 0.000001764 0.000001897 12 6 -0.000001950 -0.000000194 0.000000457 13 6 -0.000000037 -0.000000252 0.000000015 14 6 0.000000869 -0.000001404 -0.000001035 15 6 0.000002785 -0.000001196 -0.000001520 16 6 0.000000765 -0.000002303 -0.000001237 17 6 -0.000000053 -0.000004047 -0.000001936 18 6 0.000000400 -0.000002156 -0.000001284 19 6 0.000000923 0.000000985 -0.000000057 20 6 0.000000497 -0.000001442 -0.000000893 21 6 -0.000000184 -0.000002201 -0.000000891 22 6 -0.000000074 -0.000001488 -0.000000691 23 6 0.000000999 0.000000069 -0.000000158 24 6 0.000001695 0.000000956 -0.000000108 25 6 0.000001598 0.000000042 -0.000000446 26 6 0.000000247 0.000000724 0.000000225 27 6 0.000000981 0.000002239 0.000000844 28 6 0.000001247 0.000002818 0.000000917 29 6 0.000000567 0.000001891 0.000000784 30 6 -0.000000251 0.000000293 0.000000224 31 6 -0.000000374 -0.000000350 -0.000000121 32 1 -0.000004077 0.000004185 0.000003349 33 1 -0.000003495 0.000001329 0.000001762 34 1 0.000000717 0.000000819 0.000000203 35 1 0.000000342 -0.000002518 -0.000001295 36 1 -0.000000288 -0.000004907 -0.000002284 37 1 -0.000000916 -0.000003466 -0.000001429 38 1 -0.000000623 -0.000002081 -0.000000850 39 1 0.000002356 0.000002191 0.000000305 40 1 0.000002083 0.000000795 -0.000000277 41 1 0.000001499 0.000003014 0.000001010 42 1 0.000000739 0.000002369 0.000000915 43 1 -0.000000714 -0.000000527 -0.000000032 44 1 -0.000002656 -0.000001326 0.000000215 45 1 -0.000002250 -0.000000878 0.000000247 46 1 0.000003479 -0.000000206 -0.000001127 47 1 0.000003560 -0.000002243 -0.000002220 48 1 0.000003112 -0.000000765 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004907 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000062 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 19 77 DE= 4.18D-11 DEPred=-2.48D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00207 0.00274 0.00359 0.00393 0.00698 Eigenvalues --- 0.00999 0.01037 0.01188 0.01355 0.01611 Eigenvalues --- 0.01678 0.01812 0.01902 0.02084 0.02102 Eigenvalues --- 0.02151 0.02161 0.02188 0.02196 0.02201 Eigenvalues --- 0.02210 0.02216 0.02226 0.02234 0.02241 Eigenvalues --- 0.02250 0.02265 0.02267 0.02298 0.02427 Eigenvalues --- 0.02486 0.02629 0.03281 0.03706 0.04520 Eigenvalues --- 0.04910 0.04994 0.05417 0.05560 0.05667 Eigenvalues --- 0.05693 0.05901 0.06530 0.06848 0.07458 Eigenvalues --- 0.08106 0.08254 0.08591 0.09530 0.12764 Eigenvalues --- 0.14889 0.15336 0.15850 0.15954 0.15984 Eigenvalues --- 0.15997 0.15999 0.16001 0.16006 0.16014 Eigenvalues --- 0.16022 0.16035 0.16107 0.16764 0.17477 Eigenvalues --- 0.18824 0.19900 0.21474 0.21952 0.22028 Eigenvalues --- 0.22856 0.22928 0.23241 0.23748 0.24154 Eigenvalues --- 0.24586 0.24661 0.24782 0.24954 0.24991 Eigenvalues --- 0.25127 0.25487 0.25926 0.26394 0.27685 Eigenvalues --- 0.29111 0.29379 0.29507 0.30574 0.31595 Eigenvalues --- 0.33250 0.33686 0.34164 0.34531 0.34594 Eigenvalues --- 0.34669 0.34726 0.35001 0.35393 0.35487 Eigenvalues --- 0.35497 0.35523 0.35543 0.35587 0.35691 Eigenvalues --- 0.35762 0.35921 0.36243 0.36336 0.37752 Eigenvalues --- 0.38541 0.39029 0.40155 0.42396 0.42534 Eigenvalues --- 0.43009 0.43604 0.45801 0.45970 0.46522 Eigenvalues --- 0.46800 0.46968 0.47206 0.47417 0.47766 Eigenvalues --- 0.48060 0.48509 0.50300 0.50327 0.52585 Eigenvalues --- 0.53106 0.53892 0.54232 0.56608 0.60106 Eigenvalues --- 0.64734 0.68813 1.29765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-8.79275406D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07134907D-03 Quartic linear search produced a step of -0.81683. Iteration 1 RMS(Cart)= 0.00004041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 -0.00000 0.00000 -0.00000 2.54505 R9 2.73532 0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 0.00000 -0.00000 2.06284 R20 2.06295 0.00000 -0.00000 0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 -0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 -0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 -0.00000 0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 -0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 -0.00000 0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 0.00000 0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 -0.00000 0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 0.00000 0.00000 1.94489 A16 1.90657 0.00000 -0.00000 0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 -0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 0.00000 -0.00000 0.00000 0.00000 1.91875 A20 1.90534 -0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 -0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92152 A25 1.90483 -0.00000 -0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 -0.00000 -0.00000 0.00000 0.00000 1.92529 A27 1.93659 -0.00000 -0.00000 0.00000 0.00000 1.93659 A28 1.92828 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 -0.00000 0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 -0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 -0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 -0.00000 -0.00000 0.00000 -0.00000 1.89472 A39 1.98745 0.00000 -0.00000 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A58 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 -0.00000 -0.00000 0.00000 -0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 -0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 0.00000 0.00000 -0.00000 0.00000 2.08205 A65 2.09679 0.00000 -0.00000 0.00000 -0.00000 2.09679 A66 2.10525 0.00000 -0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 -0.00000 -0.00000 0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 -0.00000 0.00000 -0.00000 2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 -0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 -0.00000 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1.06138 D46 -3.09878 -0.00000 -0.00000 -0.00000 -0.00001 -3.09879 D47 -1.03440 0.00000 -0.00000 -0.00000 -0.00001 -1.03441 D48 -0.02945 0.00000 0.00000 -0.00000 -0.00000 -0.02945 D49 -3.13481 0.00000 0.00000 -0.00000 -0.00000 -3.13481 D50 2.04051 -0.00000 0.00000 -0.00000 0.00000 2.04052 D51 -1.06485 -0.00000 0.00000 -0.00000 -0.00000 -1.06485 D52 -2.12941 0.00000 0.00000 -0.00000 -0.00000 -2.12941 D53 1.04841 0.00000 0.00000 -0.00000 -0.00000 1.04841 D54 1.01096 -0.00000 -0.00000 -0.00000 -0.00001 1.01096 D55 3.10616 -0.00000 -0.00000 -0.00000 -0.00001 3.10615 D56 -1.08152 -0.00000 -0.00000 -0.00000 -0.00000 -1.08152 D57 -1.12210 -0.00000 -0.00000 -0.00000 -0.00001 -1.12211 D58 0.97309 -0.00000 -0.00000 -0.00000 -0.00001 0.97308 D59 3.06860 -0.00000 -0.00000 -0.00000 -0.00001 3.06859 D60 3.09260 0.00000 -0.00000 -0.00000 -0.00001 3.09259 D61 -1.09539 0.00000 -0.00000 -0.00000 -0.00001 -1.09540 D62 1.00012 0.00000 -0.00000 -0.00000 -0.00001 1.00012 D63 2.35232 0.00000 0.00005 0.00001 0.00006 2.35238 D64 -0.81042 0.00000 0.00004 0.00000 0.00005 -0.81037 D65 -1.79283 0.00000 0.00005 0.00001 0.00006 -1.79277 D66 1.32761 0.00000 0.00004 0.00001 0.00005 1.32766 D67 0.28912 0.00000 0.00005 0.00001 0.00006 0.28918 D68 -2.87362 0.00000 0.00004 0.00001 0.00005 -2.87358 D69 -0.01243 -0.00000 -0.00000 0.00000 -0.00000 -0.01243 D70 -3.13869 -0.00000 -0.00000 0.00000 -0.00000 -3.13869 D71 3.10265 -0.00000 0.00000 -0.00000 0.00000 3.10265 D72 -0.02360 -0.00000 -0.00000 0.00000 0.00000 -0.02360 D73 2.85446 0.00000 -0.00001 -0.00000 -0.00001 2.85446 D74 -0.28931 0.00000 -0.00000 -0.00000 -0.00001 -0.28931 D75 -0.30319 0.00000 -0.00000 -0.00000 -0.00001 -0.30319 D76 2.83623 0.00000 -0.00000 -0.00000 -0.00001 2.83622 D77 3.12678 0.00000 0.00000 -0.00000 -0.00000 3.12678 D78 -0.03509 0.00000 0.00000 -0.00000 -0.00000 -0.03509 D79 -0.01264 -0.00000 -0.00000 -0.00000 -0.00000 -0.01264 D80 3.10867 0.00000 -0.00000 0.00000 -0.00000 3.10867 D81 -3.13018 -0.00000 -0.00000 0.00000 0.00000 -3.13018 D82 0.00449 -0.00000 -0.00000 0.00000 0.00000 0.00449 D83 0.00927 -0.00000 -0.00000 0.00000 0.00000 0.00927 D84 -3.13925 0.00000 0.00000 -0.00000 0.00000 -3.13925 D85 0.00698 0.00000 0.00000 -0.00000 0.00000 0.00699 D86 3.13873 0.00000 -0.00000 0.00000 0.00000 3.13873 D87 -3.11452 0.00000 0.00000 -0.00000 0.00000 -3.11452 D88 0.01723 -0.00000 0.00000 -0.00000 0.00000 0.01723 D89 3.14015 -0.00000 -0.00000 0.00000 -0.00000 3.14015 D90 0.00214 -0.00000 -0.00000 0.00000 -0.00000 0.00214 D91 0.00833 -0.00000 -0.00000 0.00000 -0.00000 0.00833 D92 -3.12969 0.00000 0.00000 -0.00000 0.00000 -3.12969 D93 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D94 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D95 -0.00546 -0.00000 -0.00000 -0.00000 -0.00000 -0.00546 D96 3.13890 -0.00000 -0.00000 0.00000 -0.00000 3.13890 D97 -0.00032 0.00000 0.00000 -0.00000 0.00000 -0.00031 D98 -3.13493 -0.00000 -0.00000 0.00000 0.00000 -3.13493 D99 3.13849 0.00000 0.00000 -0.00000 0.00000 3.13849 D100 0.00387 -0.00000 -0.00000 0.00000 -0.00000 0.00387 D101 -3.10764 -0.00000 -0.00000 -0.00000 -0.00000 -3.10764 D102 0.02451 0.00000 0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 0.00000 0.00000 -0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 -0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10530 -0.00000 -0.00000 0.00000 0.00000 3.10530 D107 -3.12983 0.00000 -0.00000 0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 -0.00000 0.00000 0.00205 D111 0.00938 -0.00000 -0.00000 0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D115 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D116 3.13848 -0.00000 -0.00000 0.00000 -0.00000 3.13848 D117 -0.00019 -0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 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 0.000040 0.000004 NO Predicted change in Energy=-3.465852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963343 7.934004 6.651642 2 9 0 -2.033487 10.791881 2.892930 3 9 0 2.330446 9.570821 -0.073266 4 8 0 1.107542 8.410841 4.416130 5 7 0 1.139978 11.152635 5.064388 6 7 0 2.168737 10.875931 5.890116 7 7 0 2.738514 12.508557 4.434596 8 7 0 -0.478879 7.355814 6.488332 9 7 0 3.707003 4.241653 12.056709 10 6 0 3.100272 11.713542 5.476461 11 6 0 1.500062 12.121408 4.200881 12 6 0 -0.086706 10.387086 5.130327 13 6 0 -0.047049 9.169790 4.171171 14 6 0 -1.327769 8.298335 4.357738 15 6 0 -1.293602 7.068915 3.440060 16 6 0 -1.457883 7.852547 5.790808 17 6 0 -2.195268 7.250144 8.027594 18 6 0 -0.874472 7.014123 7.766724 19 6 0 2.936076 4.713975 11.333914 20 6 0 0.108864 6.431824 8.698280 21 6 0 -0.140700 6.388304 10.075660 22 6 0 0.780892 5.823550 10.942998 23 6 0 1.975857 5.299542 10.436792 24 6 0 2.241273 5.346954 9.064418 25 6 0 1.310557 5.910769 8.204368 26 6 0 0.048638 9.668730 2.734309 27 6 0 1.163744 9.371497 1.952158 28 6 0 1.248245 9.869672 0.660846 29 6 0 0.260981 10.664937 0.101221 30 6 0 -0.856144 10.968307 0.872957 31 6 0 -0.940070 10.468417 2.161386 32 1 0 4.072570 11.757392 5.945555 33 1 0 0.833750 12.504646 3.439954 34 1 0 1.010900 8.011565 5.298148 35 1 0 -2.196965 8.913809 4.110617 36 1 0 -2.752089 7.042108 8.928929 37 1 0 -1.053364 6.815310 10.477749 38 1 0 0.587753 5.792827 12.009296 39 1 0 3.170489 4.941018 8.680804 40 1 0 1.505583 5.945969 7.138817 41 1 0 1.961110 8.762114 2.357491 42 1 0 0.371493 11.034061 -0.911215 43 1 0 -1.661410 11.585852 0.492820 44 1 0 -0.929925 11.037473 4.890368 45 1 0 -0.180563 10.044679 6.162649 46 1 0 -0.400352 6.477149 3.649381 47 1 0 -2.176665 6.447444 3.604256 48 1 0 -1.273982 7.375089 2.391696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812485 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668726 4.225583 4.795385 0.000000 5 N 5.451257 3.862157 5.505891 2.817574 0.000000 6 N 5.964319 5.162255 6.106668 3.061934 1.347863 7 N 7.638914 5.300538 5.396075 4.410407 2.188717 8 N 2.556078 5.210593 7.473495 2.814931 4.366253 9 N 9.345679 12.642530 13.320331 9.083929 10.160897 10 C 7.241091 5.820617 5.998613 4.000389 2.080186 11 C 6.592615 3.995541 5.046124 3.737475 1.346784 12 C 4.075175 2.993287 5.795368 2.416992 1.447469 13 C 4.023019 2.865488 4.881450 1.403242 2.477608 14 C 2.840746 2.976823 5.885198 2.438608 3.838770 15 C 3.721650 3.835004 5.633535 2.918728 5.023696 16 C 1.736111 4.167578 7.189664 2.963586 4.262294 17 C 1.717803 6.239780 9.565122 5.029756 5.927385 18 C 2.540270 6.274444 8.847239 4.135902 5.337406 19 C 8.191179 11.527694 12.412876 8.053949 9.164565 20 C 3.985440 7.569799 9.577513 4.821896 6.046025 21 C 4.698979 8.635146 10.919509 6.138326 7.032200 22 C 6.073635 9.869582 11.738877 7.028569 7.942678 23 C 6.757473 10.156303 11.350369 6.832461 7.988749 24 C 6.293039 9.274053 10.067088 5.681490 7.135756 25 C 4.977013 7.951054 9.107984 4.543382 6.112751 26 C 5.237061 2.371049 3.619214 2.352038 2.970230 27 C 6.417507 3.622820 2.345904 2.645218 3.585944 28 C 7.574558 4.074608 1.341414 4.031147 4.587908 29 C 7.795017 3.615845 2.347386 4.941261 5.063943 30 C 6.858607 2.344686 3.605920 4.790696 4.646136 31 C 5.538888 1.354749 4.061480 3.675623 3.636231 32 H 8.038714 6.894539 6.636436 4.725456 3.121263 33 H 6.754527 3.384353 4.815614 4.217479 2.135532 34 H 4.199116 4.773209 5.746700 0.972994 3.152399 35 H 2.829162 2.244247 6.199516 3.356499 4.130038 36 H 2.454820 7.142162 10.642653 6.093894 6.854144 37 H 4.420247 8.619932 11.417833 6.630117 7.275136 38 H 6.774908 10.722387 12.778831 8.048624 8.790007 39 H 7.120348 9.737220 9.938535 5.872211 7.468977 40 H 4.915377 7.350880 8.113821 3.694192 5.616609 41 H 6.586026 4.512588 2.588242 2.256095 3.703531 42 H 8.827701 4.507116 2.584710 5.983616 6.025983 43 H 7.277508 2.555261 4.507296 5.756748 5.379097 44 H 4.107115 2.295196 6.117086 3.357882 2.080395 45 H 3.526745 3.831801 6.739164 2.716426 2.043910 46 H 4.207722 4.675068 5.557532 2.569204 5.122014 47 H 3.480703 4.404613 6.602552 3.911532 5.938933 48 H 4.616651 3.535895 4.887656 3.292836 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445105 6.412505 0.000000 9 N 9.187316 11.286110 7.630625 0.000000 10 C 1.319266 1.359560 5.729224 9.974814 0.000000 11 C 2.202693 1.318435 5.644425 11.343508 2.086656 12 C 2.429664 3.600909 3.344635 10.006664 3.469312 13 C 3.282590 4.356159 2.974260 10.028018 4.252069 14 C 4.606272 5.853762 2.479594 10.053842 5.702870 15 C 5.699469 6.843740 3.168288 10.355970 6.710114 16 C 4.722614 6.413072 1.300666 8.886851 5.981879 17 C 6.062976 8.056224 2.307917 7.753811 7.380579 18 C 5.262731 7.371944 1.381134 6.861521 6.567225 19 C 8.257932 10.411298 6.490062 1.157518 9.128562 20 C 5.646144 7.875325 2.466388 5.387253 6.872058 21 C 6.556758 8.807326 3.730866 4.830888 7.746915 22 C 7.279030 9.533148 4.876362 3.507831 8.363884 23 C 7.197609 9.411583 5.083731 2.596176 8.185877 24 C 6.375816 8.542310 4.250996 3.510536 7.358312 25 C 5.544823 7.731821 2.869672 4.834194 6.657081 26 C 3.988894 4.265094 4.440782 11.390520 4.584008 27 C 4.333688 4.299249 5.228582 11.614019 4.653604 28 C 5.404177 4.840021 6.577388 12.945493 5.479052 29 C 6.098800 5.321207 7.231382 14.002405 6.168822 30 C 5.859209 5.289537 6.687666 13.825574 6.115624 31 C 4.871774 4.781384 5.350089 12.581148 5.372562 32 H 2.098721 2.151035 6.354855 9.693615 1.080432 33 H 3.230820 2.148826 6.125853 12.279296 3.148068 34 H 3.145728 4.894212 2.016430 8.195081 4.254633 35 H 5.106456 6.114420 3.321550 10.946518 6.145304 36 H 6.938812 8.956998 3.349986 7.703598 8.245724 37 H 6.922206 9.127491 4.066647 5.637191 8.139917 38 H 8.110599 10.349052 5.836238 3.483979 9.167636 39 H 6.634353 8.688184 4.894493 3.489082 7.492651 40 H 5.128699 7.204200 2.519699 5.651248 6.210585 41 H 4.121987 4.353684 4.999507 10.842396 4.442589 42 H 7.036562 6.029480 8.306981 15.014309 6.979280 43 H 6.656187 5.978989 7.432211 14.713281 6.893954 44 H 3.259953 3.978600 4.038755 10.910578 4.128325 45 H 2.506883 4.192597 2.724896 9.139378 3.744307 46 H 5.565105 6.844481 2.972854 9.620341 6.558384 47 H 6.612048 7.847646 3.467781 10.532190 7.686547 48 H 6.028859 6.828327 4.173126 11.315524 6.889996 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332640 1.550278 0.000000 14 C 4.757849 2.549512 1.560284 0.000000 15 C 5.823324 3.914570 2.549921 1.534528 0.000000 16 C 5.431435 2.956391 2.519684 1.506435 2.483362 17 C 7.213072 4.762415 4.813718 3.913962 4.678815 18 C 6.666184 4.352935 4.273117 3.670948 4.347263 19 C 10.383274 8.933414 8.947525 8.927208 9.260068 20 C 7.384673 5.330350 5.292965 4.938429 5.479205 21 C 8.370999 6.359991 6.527513 6.144264 6.769314 22 C 9.253992 7.440815 7.598714 7.344158 7.883435 23 C 9.254773 7.635171 7.637340 7.540663 7.923024 24 C 8.372372 6.804372 6.617730 6.603146 6.862499 25 C 7.391608 5.607092 5.360129 5.240019 5.551719 26 C 3.205167 2.505047 1.524031 2.531403 3.009773 27 C 3.568176 3.563117 2.535887 3.625760 3.681615 28 C 4.203043 4.693194 3.806574 4.771998 4.693534 29 C 4.523698 5.048762 4.346820 5.122780 5.147422 30 C 4.237503 4.365210 3.842853 4.415301 4.688992 31 C 3.584155 3.090220 2.554047 3.111837 3.649193 32 H 3.129567 4.454426 5.178357 6.606807 7.553485 33 H 1.081597 2.861584 3.525869 4.817421 5.837192 34 H 4.281832 2.622213 1.931532 2.536924 3.106737 35 H 4.895391 2.768312 2.165949 1.093334 2.160867 36 H 8.138459 5.720360 5.872013 4.950008 5.679400 37 H 8.606609 6.502839 6.806553 6.303109 7.046353 38 H 10.092304 8.299537 8.558215 8.276058 8.865648 39 H 8.626589 7.271510 6.969350 7.084829 7.205654 40 H 6.838681 5.127664 4.648721 4.614749 4.772552 41 H 3.859471 3.810866 2.736482 3.877216 3.825183 42 H 5.346917 6.093337 5.429672 6.175237 6.117885 43 H 4.902187 5.042143 4.687620 5.084946 5.405944 44 H 2.748662 1.091606 2.187454 2.818661 4.240885 45 H 3.314489 1.091668 2.179275 2.761069 4.184079 46 H 5.981086 4.192753 2.765394 2.163005 1.091741 47 H 6.787353 4.713555 3.502546 2.171211 1.092239 48 H 5.787574 4.240501 2.809421 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026317 2.502250 3.721979 1.400483 22 C 5.972772 4.403667 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791084 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486618 3.724069 1.399826 26 C 3.861388 6.237270 5.764050 10.336349 6.786026 27 C 4.890335 7.259065 6.597024 10.623137 7.434018 28 C 6.140719 8.543341 7.946923 11.972651 8.815744 29 C 6.575366 8.973370 8.566075 12.990131 9.583936 30 C 5.852804 8.173544 7.947323 12.764374 9.096516 31 C 4.503733 6.807731 6.584547 11.501017 7.754053 32 H 6.771829 7.995997 7.091437 8.940680 7.186803 33 H 5.693867 7.604682 7.196166 11.288443 8.065645 34 H 2.522478 4.278920 3.262421 7.142190 3.856184 35 H 2.120273 4.255642 4.327229 9.806260 5.702959 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817355 2.737934 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184732 5.877933 4.636271 2.673106 3.405342 40 H 3.772837 4.023319 2.683259 4.600322 2.149140 41 H 4.929959 7.191077 6.352621 9.895159 7.004761 42 H 7.641058 10.040348 9.644634 14.016553 10.657953 43 H 6.484417 8.709546 8.627262 13.634108 9.850251 44 H 3.351609 5.078104 4.946094 9.820991 6.065581 45 H 2.564226 3.917459 3.498405 8.054305 4.423337 46 H 2.756049 4.794579 4.179192 8.561109 5.074716 47 H 2.696660 4.495619 4.398065 9.428290 5.583276 48 H 3.437404 5.712068 5.401928 10.235691 6.524953 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043164 9.094184 9.062683 7.972181 6.755461 27 C 8.751703 9.673144 9.446130 8.242710 7.147610 28 C 10.133500 11.059483 10.815943 9.594848 8.519479 29 C 10.860036 11.885011 11.770824 10.608553 9.453292 30 C 10.304273 11.426029 11.472666 10.406423 9.166399 31 C 8.939913 10.082322 10.183430 9.165270 7.896525 32 H 7.977250 8.427340 8.140715 7.360344 6.849376 33 H 9.076993 10.046667 10.108100 9.211312 8.149000 34 H 5.175499 6.058436 5.889981 4.774804 3.598507 35 H 6.796185 8.068380 8.396181 7.547221 6.170879 36 H 2.926056 4.245387 5.259625 5.274995 4.279019 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083824 41 H 8.344023 9.150902 8.790036 7.531579 6.537535 42 H 11.939716 12.955285 12.815458 11.634110 10.498753 43 H 11.007175 12.180935 12.313813 11.297215 10.025324 44 H 7.008916 8.169836 8.492952 7.737001 6.502726 45 H 5.355588 6.449346 6.740532 6.029442 4.845747 46 H 6.432136 7.417505 7.287117 6.130102 4.898561 47 H 6.784374 7.936846 8.077417 7.109334 5.797394 48 H 7.829519 8.930539 8.921486 7.809965 6.527727 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555775 5.486436 6.282391 7.062429 7.116609 33 H 3.026014 3.484115 3.852056 3.854833 3.435921 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020298 4.968307 5.018288 4.062169 36 H 7.288109 8.332775 9.610358 10.006594 9.160149 37 H 8.325700 9.172533 10.535564 11.145379 10.466055 38 H 10.066710 10.690401 12.076598 12.870373 12.364808 39 H 8.213283 8.302461 9.607621 10.716237 10.653847 40 H 5.948221 6.225154 7.577980 8.564197 8.370343 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734892 3.973915 4.898677 4.949038 4.018684 45 H 3.456499 4.470858 5.686998 6.109058 5.412055 46 H 3.350394 3.701920 4.812320 5.528506 5.299696 47 H 4.010669 4.736861 5.666155 6.000052 5.444444 48 H 2.669737 3.181406 3.947204 4.292493 3.923312 31 32 33 34 35 31 C 0.000000 32 H 6.411548 0.000000 33 H 2.987876 4.162497 0.000000 34 H 4.436404 4.881002 4.865393 0.000000 35 H 2.792149 7.124608 4.746487 3.537609 0.000000 36 H 7.798887 8.815350 8.533839 5.318130 5.198803 37 H 9.084047 8.440388 9.244474 5.702673 6.800873 38 H 11.008030 9.191786 10.887729 7.081056 8.937802 39 H 9.484284 7.399885 9.493963 5.053162 8.091924 40 H 7.156017 6.464205 7.559709 2.810598 5.629115 41 H 3.371464 5.128758 4.055763 3.180202 4.515091 42 H 3.388367 7.825374 4.616165 6.935453 6.025882 43 H 2.133800 7.914560 3.969333 6.558044 4.529359 44 H 2.787700 5.163009 2.714194 3.617901 2.592943 45 H 4.094693 4.590169 3.807011 2.510079 3.091210 46 H 4.293675 7.291119 6.156102 2.657912 3.062331 47 H 4.447389 8.528198 6.766040 3.933995 2.517890 48 H 3.119811 7.773037 5.643911 3.751433 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309967 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289123 4.958116 4.298251 0.000000 40 H 4.746977 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877820 10.191178 7.486498 5.567698 42 H 11.068915 12.228515 13.944781 11.703263 9.590509 43 H 9.643813 11.082716 13.086141 11.599317 9.274018 44 H 5.966004 7.004335 8.971554 8.267258 6.075412 45 H 4.824986 5.459917 7.269927 6.604393 4.538218 46 H 5.807191 6.867851 8.445876 6.358130 4.011347 47 H 5.388588 6.974384 8.872161 7.525471 5.128699 48 H 6.710520 8.108407 9.923096 8.076564 5.683618 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466633 5.945761 4.491572 0.000000 45 H 4.550930 7.164021 6.059297 1.779292 0.000000 46 H 3.530799 6.493091 6.136203 4.755739 4.369450 47 H 4.902377 6.922401 6.029076 4.927150 4.844574 48 H 3.520060 5.196623 4.635338 4.446885 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1214549235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000012 0.000005 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000047 -0.000020 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3227 384. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000006 -0.000004236 -0.000002110 2 9 -0.000001145 -0.000001835 -0.000000551 3 9 0.000001998 0.000004340 0.000001503 4 8 0.000000762 0.000001339 0.000000381 5 7 -0.000002785 0.000001178 0.000001393 6 7 -0.000003003 0.000001900 0.000001843 7 7 -0.000004090 0.000003283 0.000002862 8 7 0.000000757 -0.000001382 -0.000000861 9 7 0.000001223 0.000001595 0.000000414 10 6 -0.000003734 0.000003206 0.000002758 11 6 -0.000003569 0.000001788 0.000002025 12 6 -0.000002086 -0.000000384 0.000000438 13 6 -0.000000023 0.000000050 0.000000013 14 6 0.000000901 -0.000001519 -0.000001021 15 6 0.000002928 -0.000001159 -0.000001454 16 6 0.000000630 -0.000002217 -0.000001288 17 6 0.000000024 -0.000003974 -0.000001948 18 6 0.000000454 -0.000002232 -0.000001240 19 6 0.000001159 0.000000828 0.000000172 20 6 0.000000569 -0.000001459 -0.000000879 21 6 -0.000000189 -0.000002218 -0.000001091 22 6 -0.000000058 -0.000001458 -0.000000684 23 6 0.000000862 0.000000159 -0.000000243 24 6 0.000001674 0.000000940 -0.000000156 25 6 0.000001443 0.000000139 -0.000000399 26 6 0.000000212 0.000000661 0.000000260 27 6 0.000001037 0.000002233 0.000000768 28 6 0.000001137 0.000002828 0.000001063 29 6 0.000000605 0.000001875 0.000000734 30 6 -0.000000199 0.000000286 0.000000202 31 6 -0.000000395 -0.000000295 -0.000000026 32 1 -0.000004056 0.000004201 0.000003322 33 1 -0.000003497 0.000001326 0.000001772 34 1 0.000000660 0.000000798 0.000000195 35 1 0.000000291 -0.000002531 -0.000001337 36 1 -0.000000264 -0.000004886 -0.000002313 37 1 -0.000000898 -0.000003454 -0.000001423 38 1 -0.000000583 -0.000002080 -0.000000827 39 1 0.000002368 0.000002160 0.000000331 40 1 0.000002066 0.000000769 -0.000000255 41 1 0.000001504 0.000003020 0.000001014 42 1 0.000000731 0.000002367 0.000000939 43 1 -0.000000715 -0.000000524 -0.000000039 44 1 -0.000002611 -0.000001301 0.000000216 45 1 -0.000002176 -0.000000864 0.000000249 46 1 0.000003450 -0.000000210 -0.000001160 47 1 0.000003503 -0.000002277 -0.000002215 48 1 0.000003121 -0.000000772 -0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004886 RMS 0.000001850 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 0.000000051 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 19 78 DE= 1.73D-11 DEPred=-3.47D-11 R=-4.99D-01 Trust test=-4.99D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00267 0.00347 0.00391 0.00696 Eigenvalues --- 0.00980 0.01009 0.01203 0.01348 0.01612 Eigenvalues --- 0.01668 0.01814 0.01901 0.02087 0.02102 Eigenvalues --- 0.02151 0.02161 0.02187 0.02196 0.02201 Eigenvalues --- 0.02210 0.02216 0.02225 0.02234 0.02240 Eigenvalues --- 0.02257 0.02266 0.02268 0.02298 0.02429 Eigenvalues --- 0.02485 0.02623 0.03264 0.03721 0.04530 Eigenvalues --- 0.04909 0.04994 0.05450 0.05554 0.05658 Eigenvalues --- 0.05673 0.05889 0.06530 0.06830 0.07325 Eigenvalues --- 0.08096 0.08253 0.08554 0.09550 0.12776 Eigenvalues --- 0.14662 0.15392 0.15840 0.15947 0.15982 Eigenvalues --- 0.15997 0.15999 0.16001 0.16005 0.16014 Eigenvalues --- 0.16019 0.16034 0.16116 0.16790 0.17562 Eigenvalues --- 0.18837 0.19801 0.21451 0.21935 0.22030 Eigenvalues --- 0.22834 0.22923 0.23252 0.23751 0.24175 Eigenvalues --- 0.24584 0.24664 0.24815 0.24977 0.24990 Eigenvalues --- 0.25130 0.25524 0.25927 0.26362 0.27680 Eigenvalues --- 0.29124 0.29342 0.29498 0.30544 0.31653 Eigenvalues --- 0.33224 0.33697 0.34161 0.34550 0.34598 Eigenvalues --- 0.34671 0.34726 0.35003 0.35394 0.35484 Eigenvalues --- 0.35503 0.35528 0.35544 0.35583 0.35684 Eigenvalues --- 0.35750 0.35907 0.36230 0.36320 0.37821 Eigenvalues --- 0.38630 0.39114 0.40150 0.42407 0.42531 Eigenvalues --- 0.43020 0.43534 0.45801 0.45982 0.46501 Eigenvalues --- 0.46866 0.46971 0.47237 0.47437 0.47764 Eigenvalues --- 0.48057 0.48791 0.50274 0.50310 0.52444 Eigenvalues --- 0.53085 0.53914 0.54230 0.56493 0.60045 Eigenvalues --- 0.64732 0.68365 1.29760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-6.22478080D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62859406D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85650 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92152 -0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 -0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 -0.00000 0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 -0.00000 0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 A79 2.12511 -0.00000 0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A81 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A82 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D2 3.12150 0.00000 0.00000 0.00000 0.00000 3.12150 D3 0.00742 0.00000 0.00000 0.00000 0.00000 0.00742 D4 -3.11002 -0.00000 0.00000 -0.00000 -0.00000 -3.11002 D5 1.18027 0.00000 0.00000 -0.00000 -0.00000 1.18027 D6 -0.94345 0.00000 0.00000 -0.00000 -0.00000 -0.94345 D7 -3.03978 0.00000 0.00000 -0.00000 -0.00000 -3.03979 D8 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D9 3.08010 -0.00000 0.00000 0.00000 0.00000 3.08010 D10 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D11 3.13775 0.00000 0.00000 -0.00000 -0.00000 3.13775 D12 -3.07408 -0.00000 0.00000 -0.00000 -0.00000 -3.07409 D13 0.07335 0.00000 0.00000 -0.00000 -0.00000 0.07334 D14 -1.58555 0.00000 0.00000 0.00001 0.00001 -1.58554 D15 2.55989 0.00000 0.00000 0.00001 0.00001 2.55990 D16 0.50550 0.00000 0.00000 0.00001 0.00001 0.50551 D17 1.47149 0.00000 0.00000 0.00002 0.00002 1.47150 D18 -0.66626 0.00000 0.00000 0.00002 0.00002 -0.66624 D19 -2.72065 0.00000 0.00000 0.00002 0.00002 -2.72063 D20 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D21 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D22 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D23 -3.13679 -0.00000 0.00000 -0.00000 -0.00000 -3.13679 D24 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D25 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D26 -0.00592 -0.00000 0.00000 -0.00000 -0.00000 -0.00592 D27 -3.12793 -0.00000 0.00000 -0.00000 -0.00000 -3.12793 D28 0.01199 0.00000 0.00000 0.00000 0.00000 0.01200 D29 3.13939 0.00000 0.00000 0.00001 0.00001 3.13940 D30 0.92584 0.00000 0.00000 0.00001 0.00001 0.92585 D31 3.05520 -0.00000 0.00000 0.00001 0.00001 3.05521 D32 -1.11244 0.00000 0.00000 0.00001 0.00001 -1.11242 D33 3.05002 0.00000 0.00000 0.00001 0.00001 3.05003 D34 -1.10381 -0.00000 0.00000 0.00001 0.00001 -1.10380 D35 1.01174 0.00000 0.00000 0.00001 0.00001 1.01175 D36 -1.12799 0.00000 0.00000 0.00001 0.00001 -1.12798 D37 1.00137 -0.00000 0.00000 0.00001 0.00001 1.00138 D38 3.11693 0.00000 0.00000 0.00001 0.00001 3.11694 D39 -0.99848 0.00000 0.00000 0.00001 0.00001 -0.99847 D40 1.12453 0.00000 0.00000 0.00001 0.00001 1.12454 D41 -3.09427 0.00000 0.00000 0.00001 0.00001 -3.09427 D42 -3.11853 0.00000 0.00000 0.00001 0.00001 -3.11852 D43 -0.99552 0.00000 0.00000 0.00001 0.00001 -0.99551 D44 1.06886 0.00000 0.00000 0.00001 0.00001 1.06887 D45 1.06138 0.00000 0.00000 0.00001 0.00001 1.06139 D46 -3.09879 0.00000 0.00000 0.00001 0.00001 -3.09878 D47 -1.03441 0.00000 0.00000 0.00001 0.00001 -1.03441 D48 -0.02945 0.00000 0.00000 0.00000 0.00000 -0.02944 D49 -3.13481 0.00000 0.00000 0.00000 0.00000 -3.13481 D50 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 D51 -1.06485 0.00000 0.00000 0.00000 0.00000 -1.06485 D52 -2.12941 0.00000 0.00000 0.00000 0.00000 -2.12941 D53 1.04841 0.00000 0.00000 0.00000 0.00000 1.04841 D54 1.01096 -0.00000 0.00000 0.00000 0.00000 1.01096 D55 3.10615 -0.00000 0.00000 0.00000 0.00000 3.10615 D56 -1.08152 -0.00000 0.00000 0.00000 0.00000 -1.08152 D57 -1.12211 0.00000 0.00000 0.00000 0.00000 -1.12211 D58 0.97308 -0.00000 0.00000 0.00000 0.00000 0.97308 D59 3.06859 -0.00000 0.00000 0.00000 0.00000 3.06860 D60 3.09259 0.00000 0.00000 0.00000 0.00000 3.09260 D61 -1.09540 0.00000 0.00000 0.00000 0.00000 -1.09539 D62 1.00012 0.00000 0.00000 0.00000 0.00000 1.00012 D63 2.35238 0.00000 0.00000 0.00001 0.00001 2.35239 D64 -0.81037 0.00000 0.00000 0.00001 0.00001 -0.81036 D65 -1.79277 -0.00000 0.00000 0.00001 0.00001 -1.79276 D66 1.32766 0.00000 0.00000 0.00001 0.00001 1.32767 D67 0.28918 0.00000 0.00000 0.00001 0.00001 0.28919 D68 -2.87358 0.00000 0.00000 0.00001 0.00001 -2.87357 D69 -0.01243 -0.00000 0.00000 -0.00000 -0.00000 -0.01244 D70 -3.13869 -0.00000 0.00000 -0.00001 -0.00001 -3.13869 D71 3.10265 0.00000 0.00000 0.00000 0.00000 3.10266 D72 -0.02360 -0.00000 0.00000 -0.00000 -0.00000 -0.02360 D73 2.85446 -0.00000 0.00000 -0.00001 -0.00001 2.85445 D74 -0.28931 0.00000 0.00000 -0.00001 -0.00001 -0.28932 D75 -0.30319 0.00000 0.00000 -0.00001 -0.00001 -0.30320 D76 2.83622 0.00000 0.00000 -0.00000 -0.00000 2.83622 D77 3.12678 0.00000 0.00000 0.00000 0.00000 3.12679 D78 -0.03509 0.00000 0.00000 0.00000 0.00000 -0.03509 D79 -0.01264 0.00000 0.00000 0.00000 0.00000 -0.01264 D80 3.10867 -0.00000 0.00000 -0.00000 -0.00000 3.10867 D81 -3.13018 -0.00000 0.00000 -0.00000 -0.00000 -3.13019 D82 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D83 0.00927 -0.00000 0.00000 -0.00000 -0.00000 0.00927 D84 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13924 D85 0.00699 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13873 -0.00000 0.00000 -0.00000 -0.00000 3.13873 D87 -3.11452 0.00000 0.00000 0.00000 0.00000 -3.11451 D88 0.01723 0.00000 0.00000 0.00000 0.00000 0.01723 D89 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D90 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D91 0.00833 -0.00000 0.00000 -0.00000 -0.00000 0.00833 D92 -3.12969 0.00000 0.00000 0.00000 0.00000 -3.12969 D93 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D94 0.00089 0.00000 0.00000 0.00000 0.00000 0.00090 D95 -0.00546 0.00000 0.00000 0.00000 0.00000 -0.00546 D96 3.13890 -0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13493 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D100 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 0.00000 0.00000 0.00000 -3.10764 D102 0.02451 0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000022 0.000004 NO Predicted change in Energy=-1.327393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963350 7.933980 6.651629 2 9 0 -2.033477 10.791896 2.892949 3 9 0 2.330435 9.570830 -0.073274 4 8 0 1.107541 8.410820 4.416116 5 7 0 1.139989 11.152616 5.064388 6 7 0 2.168765 10.875898 5.890090 7 7 0 2.738508 12.508559 4.434595 8 7 0 -0.478882 7.355805 6.488327 9 7 0 3.707007 4.241703 12.056732 10 6 0 3.100290 11.713521 5.476436 11 6 0 1.500053 12.121411 4.200896 12 6 0 -0.086693 10.387065 5.130336 13 6 0 -0.047046 9.169778 4.171168 14 6 0 -1.327770 8.298328 4.357732 15 6 0 -1.293608 7.068911 3.440048 16 6 0 -1.457886 7.852534 5.790800 17 6 0 -2.195277 7.250121 8.027581 18 6 0 -0.874478 7.014110 7.766717 19 6 0 2.936078 4.714012 11.333932 20 6 0 0.108859 6.431821 8.698279 21 6 0 -0.140708 6.388309 10.075658 22 6 0 0.780886 5.823568 10.943002 23 6 0 1.975856 5.299564 10.436802 24 6 0 2.241274 5.346968 9.064428 25 6 0 1.310556 5.910770 8.204373 26 6 0 0.048639 9.668730 2.734310 27 6 0 1.163739 9.371496 1.952152 28 6 0 1.248239 9.869683 0.660845 29 6 0 0.260980 10.664961 0.101231 30 6 0 -0.856140 10.968332 0.872974 31 6 0 -0.940066 10.468430 2.161399 32 1 0 4.072597 11.757364 5.945511 33 1 0 0.833725 12.504663 3.439991 34 1 0 1.010901 8.011541 5.298133 35 1 0 -2.196964 8.913805 4.110614 36 1 0 -2.752100 7.042080 8.928914 37 1 0 -1.053375 6.815314 10.477742 38 1 0 0.587746 5.792852 12.009300 39 1 0 3.170494 4.941035 8.680819 40 1 0 1.505584 5.945964 7.138822 41 1 0 1.961101 8.762102 2.357476 42 1 0 0.371491 11.034093 -0.911202 43 1 0 -1.661403 11.585887 0.492846 44 1 0 -0.929915 11.037454 4.890393 45 1 0 -0.180537 10.044649 6.162655 46 1 0 -0.400360 6.477140 3.649368 47 1 0 -2.176674 6.447444 3.604240 48 1 0 -1.273984 7.375090 2.391687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812486 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668731 4.225584 4.795385 0.000000 5 N 5.451270 3.862144 5.505886 2.817580 0.000000 6 N 5.964346 5.162243 6.106640 3.061928 1.347863 7 N 7.638926 5.300514 5.396078 4.410426 2.188717 8 N 2.556078 5.210588 7.473500 2.814934 4.366248 9 N 9.345680 12.642512 13.320345 9.083929 10.160865 10 C 7.241115 5.820598 5.998590 4.000395 2.080186 11 C 6.592620 3.995519 5.046140 3.737495 1.346784 12 C 4.075183 2.993286 5.795369 2.416992 1.447469 13 C 4.023023 2.865488 4.881449 1.403242 2.477608 14 C 2.840745 2.976827 5.885197 2.438607 3.838771 15 C 3.721644 3.835015 5.633535 2.918723 5.023696 16 C 1.736111 4.167577 7.189665 2.963589 4.262297 17 C 1.717803 6.239776 9.565125 5.029762 5.927393 18 C 2.540270 6.274437 8.847245 4.135907 5.337405 19 C 8.191179 11.527677 12.412889 8.053950 9.164537 20 C 3.985440 7.569789 9.577521 4.821900 6.046015 21 C 4.698978 8.635130 10.919515 6.138330 7.032186 22 C 6.073634 9.869564 11.738885 7.028572 7.942658 23 C 6.757473 10.156288 11.350380 6.832463 7.988725 24 C 6.293040 9.274044 10.067103 5.681492 7.135734 25 C 4.977014 7.951048 9.107998 4.543386 6.112737 26 C 5.237062 2.371049 3.619214 2.352038 2.970224 27 C 6.417507 3.622820 2.345904 2.645218 3.585940 28 C 7.574557 4.074608 1.341414 4.031146 4.587900 29 C 7.795016 3.615845 2.347386 4.941260 5.063931 30 C 6.858606 2.344686 3.605920 4.790696 4.646122 31 C 5.538888 1.354749 4.061480 3.675623 3.636219 32 H 8.038745 6.894519 6.636401 4.725458 3.121263 33 H 6.754520 3.384328 4.815657 4.217505 2.135532 34 H 4.199124 4.773209 5.746700 0.972994 3.152405 35 H 2.829163 2.244251 6.199511 3.356498 4.130039 36 H 2.454820 7.142157 10.642656 6.093901 6.854154 37 H 4.420244 8.619912 11.417835 6.630121 7.275124 38 H 6.774907 10.722365 12.778837 8.048626 8.789986 39 H 7.120350 9.737214 9.938553 5.872212 7.468953 40 H 4.915378 7.350881 8.113837 3.694196 5.616598 41 H 6.586027 4.512588 2.588241 2.256094 3.703533 42 H 8.827699 4.507116 2.584710 5.983615 6.025970 43 H 7.277506 2.555261 4.507296 5.756748 5.379082 44 H 4.107111 2.295197 6.117095 3.357882 2.080394 45 H 3.526765 3.831807 6.739161 2.716421 2.043911 46 H 4.207715 4.675079 5.557538 2.569200 5.122015 47 H 3.480693 4.404623 6.602551 3.911528 5.938934 48 H 4.616646 3.535910 4.887652 3.292828 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445107 6.412510 0.000000 9 N 9.187285 11.286092 7.630625 0.000000 10 C 1.319266 1.359560 5.729231 9.974792 0.000000 11 C 2.202693 1.318435 5.644424 11.343483 2.086656 12 C 2.429665 3.600910 3.344621 10.006628 3.469312 13 C 3.282584 4.356164 2.974257 10.028008 4.252067 14 C 4.606272 5.853766 2.479595 10.053844 5.702873 15 C 5.699463 6.843745 3.168294 10.355988 6.710113 16 C 4.722625 6.413079 1.300666 8.886851 5.981890 17 C 6.063001 8.056237 2.307917 7.753811 7.380604 18 C 5.262743 7.371952 1.381134 6.861521 6.567240 19 C 8.257906 10.411284 6.490062 1.157518 9.128546 20 C 5.646145 7.875328 2.466389 5.387253 6.872066 21 C 6.556760 8.807323 3.730865 4.830888 7.746922 22 C 7.279023 9.533140 4.876361 3.507831 8.363883 23 C 7.197590 9.411574 5.083731 2.596176 8.185868 24 C 6.375794 8.542306 4.250997 3.510536 7.358302 25 C 5.544810 7.731823 2.869674 4.834194 6.657080 26 C 3.988877 4.265090 4.440782 11.390515 4.583994 27 C 4.333666 4.299254 5.228585 11.614023 4.653588 28 C 5.404150 4.840016 6.577391 12.945499 5.479028 29 C 6.098773 5.321189 7.231384 14.002406 6.168792 30 C 5.859185 5.289512 6.687665 13.825567 6.115595 31 C 4.871755 4.781365 5.350087 12.581139 5.372541 32 H 2.098721 2.151035 6.354867 9.693598 1.080432 33 H 3.230820 2.148826 6.125850 12.279271 3.148068 34 H 3.145728 4.894231 2.016434 8.195080 4.254644 35 H 5.106460 6.114418 3.321549 10.946516 6.145305 36 H 6.938841 8.957012 3.349986 7.703598 8.245752 37 H 6.922216 9.127488 4.066645 5.637191 8.139928 38 H 8.110592 10.349041 5.836237 3.483978 9.167634 39 H 6.634322 8.688178 4.894495 3.489083 7.492634 40 H 5.128683 7.204207 2.519703 5.651248 6.210583 41 H 4.121968 4.353702 4.999512 10.842406 4.442582 42 H 7.036533 6.029458 8.306983 15.014312 6.979247 43 H 6.656164 5.978957 7.432210 14.713271 6.893923 44 H 3.259956 3.978596 4.038733 10.910532 4.128324 45 H 2.506888 4.192597 2.724877 9.139329 3.744310 46 H 5.565098 6.844493 2.972861 9.620365 6.558385 47 H 6.612046 7.847650 3.467791 10.532218 7.686549 48 H 6.028848 6.828329 4.173131 11.315542 6.889988 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332647 1.550278 0.000000 14 C 4.757851 2.549512 1.560284 0.000000 15 C 5.823331 3.914570 2.549920 1.534528 0.000000 16 C 5.431437 2.956388 2.519684 1.506435 2.483362 17 C 7.213075 4.762413 4.813720 3.913962 4.678814 18 C 6.666183 4.352923 4.273116 3.670949 4.347267 19 C 10.383252 8.933380 8.947517 8.927210 9.260085 20 C 7.384667 5.330329 5.292962 4.938430 5.479214 21 C 8.370985 6.359967 6.527507 6.144263 6.769322 22 C 9.253974 7.440786 7.598706 7.344157 7.883446 23 C 9.254756 7.635140 7.637333 7.540664 7.923039 24 C 8.372362 6.804344 6.617725 6.603150 6.862516 25 C 7.391603 5.607069 5.360126 5.240022 5.551733 26 C 3.205171 2.505047 1.524031 2.531403 3.009776 27 C 3.568191 3.563118 2.535887 3.625758 3.681614 28 C 4.203053 4.693194 3.806573 4.771997 4.693536 29 C 4.523694 5.048762 4.346820 5.122781 5.147429 30 C 4.237488 4.365209 3.842853 4.415303 4.689001 31 C 3.584142 3.090219 2.554047 3.111839 3.649201 32 H 3.129567 4.454426 5.178354 6.606809 7.553481 33 H 1.081597 2.861583 3.525881 4.817424 5.837204 34 H 4.281849 2.622209 1.931531 2.536924 3.106733 35 H 4.895388 2.768316 2.165949 1.093334 2.160867 36 H 8.138462 5.720360 5.872015 4.950008 5.679399 37 H 8.606593 6.502817 6.806546 6.303105 7.046357 38 H 10.092281 8.299507 8.558206 8.276056 8.865658 39 H 8.626580 7.271481 6.969346 7.084834 7.205674 40 H 6.838683 5.127645 4.648721 4.614756 4.772569 41 H 3.859497 3.810868 2.736482 3.877214 3.825178 42 H 5.346911 6.093337 5.429672 6.175238 6.117892 43 H 4.902165 5.042142 4.687621 5.084949 5.405955 44 H 2.748656 1.091605 2.187454 2.818657 4.240885 45 H 3.314487 1.091668 2.179275 2.761074 4.184081 46 H 5.981099 4.192752 2.765394 2.163005 1.091741 47 H 6.787357 4.713555 3.502545 2.171211 1.092239 48 H 5.787580 4.240502 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715816 3.026317 2.502250 3.721979 1.400482 22 C 5.972771 4.403666 3.774441 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538799 4.937613 3.764482 2.456426 2.420365 25 C 4.154522 3.757123 2.486619 3.724069 1.399826 26 C 3.861388 6.237271 5.764050 10.336345 6.786025 27 C 4.890336 7.259067 6.597027 10.623141 7.434022 28 C 6.140720 8.543343 7.946926 11.972657 8.815748 29 C 6.575367 8.973370 8.566076 12.990131 9.583937 30 C 5.852804 8.173542 7.947321 12.764367 9.096513 31 C 4.503733 6.807729 6.584545 11.501008 7.754048 32 H 6.771844 7.996030 7.091460 8.940669 7.186818 33 H 5.693864 7.604673 7.196159 11.288421 8.065633 34 H 2.522482 4.278928 3.262427 7.142189 3.856188 35 H 2.120273 4.255641 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599952 2.934398 37 H 4.817351 2.737934 2.724184 4.589582 2.159709 38 H 6.862699 5.071778 4.650708 2.671082 3.405947 39 H 6.184734 5.877932 4.636272 2.673106 3.405342 40 H 3.772841 4.023318 2.683260 4.600322 2.149140 41 H 4.929960 7.191082 6.352627 9.895169 7.004769 42 H 7.641058 10.040348 9.644635 14.016556 10.657955 43 H 6.484417 8.709542 8.627259 13.634098 9.850246 44 H 3.351597 5.078089 4.946071 9.820948 6.065551 45 H 2.564228 3.917463 3.498391 8.054258 4.423309 46 H 2.756048 4.794577 4.179196 8.561131 5.074727 47 H 2.696661 4.495618 4.398072 9.428316 5.583290 48 H 3.437404 5.712067 5.401931 10.235707 6.524961 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043159 9.094179 9.062680 7.972181 6.755463 27 C 8.751705 9.673146 9.446134 8.242717 7.147618 28 C 10.133501 11.059486 10.815949 9.594857 8.519488 29 C 10.860033 11.885008 11.770825 10.608559 9.453299 30 C 10.304264 11.426020 11.472661 10.406423 9.166401 31 C 8.939903 10.082311 10.183422 9.165267 7.896525 32 H 7.977268 8.427350 8.140712 7.360338 6.849379 33 H 9.076971 10.046642 10.108081 9.211303 8.148996 34 H 5.175503 6.058439 5.889981 4.774804 3.598508 35 H 6.796181 8.068376 8.396179 7.547222 6.170881 36 H 2.926056 4.245387 5.259624 5.274993 4.279018 37 H 1.084880 2.136479 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344030 9.150910 8.790045 7.531590 6.537546 42 H 11.939713 12.955282 12.815460 11.634117 10.498761 43 H 11.007163 12.180922 12.313804 11.297213 10.025325 44 H 7.008879 8.169794 8.492911 7.736966 6.502697 45 H 5.355558 6.449309 6.740489 6.029400 4.845712 46 H 6.432147 7.417520 7.287136 6.130122 4.898579 47 H 6.784387 7.936864 8.077440 7.109357 5.797414 48 H 7.829526 8.930549 8.921499 7.809981 6.527741 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720080 2.392786 1.384552 32 H 5.555757 5.486413 6.282358 7.062392 7.116575 33 H 3.026031 3.484151 3.852090 3.854849 3.435918 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739864 4.020294 4.968303 5.018285 4.062167 36 H 7.288110 8.332777 9.610360 10.006593 9.160147 37 H 8.325692 9.172532 10.535561 11.145371 10.466042 38 H 10.066703 10.690402 12.076598 12.870367 12.364795 39 H 8.213285 8.302470 9.607633 10.716246 10.653851 40 H 5.948227 6.225165 7.577993 8.564209 8.370351 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734897 3.973922 4.898685 4.949046 4.018691 45 H 3.456499 4.470856 5.686996 6.109058 5.412057 46 H 3.350400 3.701925 4.812328 5.528517 5.299708 47 H 4.010671 4.736859 5.666156 6.000057 5.444452 48 H 2.669739 3.181402 3.947204 4.292500 3.923324 31 32 33 34 35 31 C 0.000000 32 H 6.411524 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.881011 4.865412 0.000000 35 H 2.792148 7.124610 4.746480 3.537609 0.000000 36 H 7.798885 8.815388 8.533829 5.318139 5.198803 37 H 9.084033 8.440412 9.244446 5.702678 6.800866 38 H 11.008015 9.191797 10.887699 7.081060 8.937796 39 H 9.484284 7.399867 9.493958 5.053159 8.091927 40 H 7.156022 6.464203 7.559715 2.810597 5.629120 41 H 3.371464 5.128742 4.055808 3.180202 4.515087 42 H 3.388367 7.825332 4.616180 6.935453 6.025879 43 H 2.133801 7.914525 3.969316 6.558044 4.529359 44 H 2.787705 5.163009 2.714184 3.617896 2.592943 45 H 4.094695 4.590173 3.807007 2.510070 3.091223 46 H 4.293685 7.291116 6.156122 2.657907 3.062331 47 H 4.447395 8.528199 6.766047 3.933993 2.517889 48 H 3.119822 7.773025 5.643926 3.751426 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309968 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289122 4.958116 4.298251 0.000000 40 H 4.746975 4.295629 4.958571 2.481846 0.000000 41 H 8.267801 8.877824 10.191185 7.486511 5.567710 42 H 11.068915 12.228507 13.944775 11.703275 9.590522 43 H 9.643809 11.082699 13.086124 11.599318 9.274025 44 H 5.965989 7.004297 8.971510 8.267225 6.075390 45 H 4.824991 5.459892 7.269890 6.604349 4.538186 46 H 5.807189 6.867858 8.445890 6.358154 4.011366 47 H 5.388586 6.974392 8.872177 7.525498 5.128720 48 H 6.710519 8.108409 9.923104 8.076583 5.683634 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466639 5.945769 4.491578 0.000000 45 H 4.550926 7.164021 6.059300 1.779292 0.000000 46 H 3.530799 6.493102 6.136217 4.755737 4.369446 47 H 4.902371 6.922407 6.029086 4.927148 4.844578 48 H 3.520050 5.196630 4.635354 4.446889 4.747881 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217735371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000025 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2424 2221. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2768 371. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000050 -0.000004307 -0.000002096 2 9 -0.000001229 -0.000001858 -0.000000485 3 9 0.000001911 0.000004376 0.000001593 4 8 0.000000712 0.000001246 0.000000592 5 7 -0.000002992 0.000001019 0.000001495 6 7 -0.000003103 0.000002248 0.000002122 7 7 -0.000004034 0.000003129 0.000002749 8 7 0.000000854 -0.000001338 -0.000001059 9 7 0.000001211 0.000001476 0.000000353 10 6 -0.000003764 0.000003203 0.000002754 11 6 -0.000003401 0.000001732 0.000001843 12 6 -0.000001809 -0.000000306 0.000000409 13 6 0.000000026 0.000000007 0.000000005 14 6 0.000000881 -0.000001547 -0.000001048 15 6 0.000002865 -0.000001220 -0.000001525 16 6 0.000000511 -0.000002209 -0.000001220 17 6 -0.000000060 -0.000003777 -0.000001868 18 6 0.000000399 -0.000002272 -0.000001302 19 6 0.000000806 0.000001155 -0.000000098 20 6 0.000000588 -0.000001409 -0.000000944 21 6 -0.000000130 -0.000002292 -0.000000850 22 6 0.000000158 -0.000001541 -0.000000813 23 6 0.000001034 0.000000009 -0.000000118 24 6 0.000001576 0.000000935 0.000000149 25 6 0.000001686 0.000000106 -0.000000387 26 6 0.000000250 0.000000659 0.000000177 27 6 0.000000942 0.000002304 0.000000890 28 6 0.000001332 0.000002792 0.000000906 29 6 0.000000539 0.000001850 0.000000743 30 6 -0.000000287 0.000000265 0.000000200 31 6 -0.000000258 -0.000000389 -0.000000018 32 1 -0.000004099 0.000004231 0.000003375 33 1 -0.000003482 0.000001325 0.000001692 34 1 0.000000753 0.000000903 0.000000159 35 1 0.000000306 -0.000002507 -0.000001325 36 1 -0.000000283 -0.000004906 -0.000002323 37 1 -0.000000917 -0.000003461 -0.000001430 38 1 -0.000000609 -0.000002094 -0.000000912 39 1 0.000002298 0.000002170 0.000000322 40 1 0.000002036 0.000000769 -0.000000278 41 1 0.000001515 0.000003083 0.000001027 42 1 0.000000746 0.000002358 0.000000909 43 1 -0.000000752 -0.000000547 -0.000000044 44 1 -0.000002631 -0.000001261 0.000000174 45 1 -0.000002230 -0.000000890 0.000000210 46 1 0.000003431 -0.000000194 -0.000001166 47 1 0.000003521 -0.000002254 -0.000002207 48 1 0.000003134 -0.000000771 -0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004906 RMS 0.000001852 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 0.000000114 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 19 79 DE= -2.14D-11 DEPred=-1.33D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00170 0.00255 0.00390 0.00418 0.00698 Eigenvalues --- 0.00992 0.01061 0.01194 0.01340 0.01612 Eigenvalues --- 0.01730 0.01827 0.01947 0.02099 0.02108 Eigenvalues --- 0.02152 0.02161 0.02189 0.02199 0.02203 Eigenvalues --- 0.02212 0.02216 0.02230 0.02235 0.02243 Eigenvalues --- 0.02248 0.02266 0.02270 0.02298 0.02447 Eigenvalues --- 0.02487 0.02893 0.03323 0.03691 0.04547 Eigenvalues --- 0.04925 0.05097 0.05409 0.05564 0.05670 Eigenvalues --- 0.05741 0.05901 0.06543 0.06952 0.07533 Eigenvalues --- 0.08088 0.08265 0.08571 0.09523 0.12847 Eigenvalues --- 0.14902 0.15401 0.15854 0.15955 0.15982 Eigenvalues --- 0.15998 0.15999 0.16001 0.16006 0.16013 Eigenvalues --- 0.16022 0.16034 0.16115 0.16835 0.17598 Eigenvalues --- 0.18833 0.19839 0.21550 0.21962 0.22033 Eigenvalues --- 0.22877 0.22951 0.23262 0.23769 0.24155 Eigenvalues --- 0.24593 0.24659 0.24829 0.24989 0.25029 Eigenvalues --- 0.25159 0.25499 0.25937 0.26394 0.27783 Eigenvalues --- 0.29124 0.29461 0.29587 0.30601 0.31586 Eigenvalues --- 0.33247 0.33704 0.34193 0.34526 0.34599 Eigenvalues --- 0.34673 0.34728 0.35005 0.35399 0.35488 Eigenvalues --- 0.35497 0.35529 0.35545 0.35587 0.35689 Eigenvalues --- 0.35748 0.35912 0.36236 0.36322 0.37861 Eigenvalues --- 0.38590 0.39133 0.40211 0.42433 0.42541 Eigenvalues --- 0.43012 0.43565 0.45802 0.45952 0.46512 Eigenvalues --- 0.46806 0.46975 0.47101 0.47426 0.47772 Eigenvalues --- 0.48068 0.48508 0.50325 0.50519 0.52548 Eigenvalues --- 0.53092 0.53922 0.54235 0.56617 0.60099 Eigenvalues --- 0.64751 0.68749 1.29795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.60320637D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69757286D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 -0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 0.00000 0.00000 2.10563 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08749 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 -0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 -0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 0.00000 0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A81 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A83 2.14873 0.00000 0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14339 0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D2 3.12150 -0.00000 0.00000 0.00001 0.00001 3.12151 D3 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 0.00000 0.00000 0.00000 0.00000 -3.11002 D5 1.18027 0.00000 0.00000 0.00002 0.00002 1.18029 D6 -0.94345 -0.00000 0.00000 0.00002 0.00002 -0.94343 D7 -3.03979 -0.00000 0.00000 0.00002 0.00002 -3.03977 D8 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D9 3.08010 -0.00000 0.00000 -0.00000 -0.00000 3.08010 D10 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D11 3.13775 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D102 0.02451 -0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D116 3.13848 0.00000 0.00000 0.00000 0.00000 3.13848 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.812807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963330 7.934049 6.651656 2 9 0 -2.033492 10.791873 2.892924 3 9 0 2.330448 9.570823 -0.073266 4 8 0 1.107546 8.410853 4.416134 5 7 0 1.139970 11.152643 5.064385 6 7 0 2.168716 10.875961 5.890135 7 7 0 2.738510 12.508560 4.434591 8 7 0 -0.478879 7.355804 6.488329 9 7 0 3.706996 4.241620 12.056699 10 6 0 3.100255 11.713567 5.476478 11 6 0 1.500063 12.121403 4.200865 12 6 0 -0.086712 10.387091 5.130323 13 6 0 -0.047048 9.169794 4.171170 14 6 0 -1.327765 8.298331 4.357738 15 6 0 -1.293587 7.068906 3.440066 16 6 0 -1.457879 7.852552 5.790810 17 6 0 -2.195256 7.250184 8.027606 18 6 0 -0.874467 7.014132 7.766728 19 6 0 2.936071 4.713949 11.333907 20 6 0 0.108865 6.431823 8.698281 21 6 0 -0.140697 6.388299 10.075661 22 6 0 0.780893 5.823538 10.942996 23 6 0 1.975854 5.299523 10.436787 24 6 0 2.241267 5.346936 9.064413 25 6 0 1.310553 5.910760 8.204366 26 6 0 0.048637 9.668729 2.734307 27 6 0 1.163744 9.371499 1.952157 28 6 0 1.248245 9.869672 0.660845 29 6 0 0.260979 10.664932 0.101217 30 6 0 -0.856148 10.968299 0.872951 31 6 0 -0.940074 10.468412 2.161382 32 1 0 4.072545 11.757431 5.945585 33 1 0 0.833761 12.504621 3.439920 34 1 0 1.010899 8.011566 5.298147 35 1 0 -2.196964 8.913798 4.110610 36 1 0 -2.752075 7.042170 8.928948 37 1 0 -1.053357 6.815310 10.477753 38 1 0 0.587756 5.792814 12.009294 39 1 0 3.170479 4.940995 8.680796 40 1 0 1.505578 5.945960 7.138815 41 1 0 1.961112 8.762119 2.357492 42 1 0 0.371490 11.034054 -0.911219 43 1 0 -1.661416 11.585841 0.492812 44 1 0 -0.929935 11.037475 4.890366 45 1 0 -0.180565 10.044684 6.162645 46 1 0 -0.400334 6.477147 3.649393 47 1 0 -2.176646 6.447431 3.604263 48 1 0 -1.273965 7.375076 2.391702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812466 0.000000 3 F 8.713649 5.416015 0.000000 4 O 4.668719 4.225583 4.795386 0.000000 5 N 5.451224 3.862158 5.505892 2.817569 0.000000 6 N 5.964282 5.162257 6.106692 3.061947 1.347863 7 N 7.638881 5.300543 5.396071 4.410396 2.188717 8 N 2.556078 5.210598 7.473497 2.814936 4.366266 9 N 9.345682 12.642539 13.320335 9.083935 10.160921 10 C 7.241054 5.820622 5.998634 4.000393 2.080186 11 C 6.592585 3.995544 5.046106 3.737458 1.346785 12 C 4.075144 2.993285 5.795368 2.416990 1.447469 13 C 4.023006 2.865487 4.881449 1.403242 2.477608 14 C 2.840746 2.976824 5.885197 2.438608 3.838771 15 C 3.721670 3.835010 5.633534 2.918727 5.023696 16 C 1.736111 4.167575 7.189663 2.963586 4.262289 17 C 1.717803 6.239767 9.565118 5.029751 5.927360 18 C 2.540271 6.274442 8.847239 4.135902 5.337405 19 C 8.191181 11.527702 12.412880 8.053955 9.164588 20 C 3.985441 7.569802 9.577514 4.821899 6.046033 21 C 4.698979 8.635152 10.919511 6.138329 7.032209 22 C 6.073636 9.869589 11.738879 7.028572 7.942693 23 C 6.757475 10.156310 11.350372 6.832466 7.988768 24 C 6.293042 9.274059 10.067092 5.681497 7.135777 25 C 4.977015 7.951058 9.107987 4.543388 6.112767 26 C 5.237049 2.371049 3.619213 2.352038 2.970231 27 C 6.417499 3.622820 2.345904 2.645218 3.585945 28 C 7.574551 4.074608 1.341414 4.031147 4.587909 29 C 7.795007 3.615845 2.347386 4.941261 5.063944 30 C 6.858595 2.344687 3.605920 4.790696 4.646137 31 C 5.538874 1.354749 4.061481 3.675623 3.636232 32 H 8.038676 6.894544 6.636469 4.725465 3.121263 33 H 6.754501 3.384354 4.815570 4.217451 2.135532 34 H 4.199106 4.773208 5.746700 0.972994 3.152407 35 H 2.829159 2.244248 6.199512 3.356499 4.130041 36 H 2.454819 7.142144 10.642649 6.093887 6.854112 37 H 4.420247 8.619939 11.417836 6.630119 7.275142 38 H 6.774908 10.722394 12.778833 8.048627 8.790021 39 H 7.120351 9.737226 9.938539 5.872219 7.469001 40 H 4.915379 7.350883 8.113824 3.694200 5.616625 41 H 6.586021 4.512588 2.588242 2.256096 3.703532 42 H 8.827692 4.507116 2.584710 5.983616 6.025983 43 H 7.277494 2.555262 4.507296 5.756748 5.379098 44 H 4.107078 2.295198 6.117090 3.357881 2.080397 45 H 3.526711 3.831802 6.739162 2.716420 2.043908 46 H 4.207743 4.675074 5.557534 2.569205 5.122012 47 H 3.480734 4.404619 6.602552 3.911532 5.938933 48 H 4.616667 3.535903 4.887654 3.292834 5.219228 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445121 6.412513 0.000000 9 N 9.187344 11.286133 7.630625 0.000000 10 C 1.319265 1.359560 5.729236 9.974840 0.000000 11 C 2.202693 1.318435 5.644434 11.343529 2.086656 12 C 2.429664 3.600910 3.344648 10.006684 3.469312 13 C 3.282600 4.356155 2.974267 10.028027 4.252074 14 C 4.606278 5.853762 2.479593 10.053842 5.702875 15 C 5.699477 6.843736 3.168275 10.355952 6.710119 16 C 4.722611 6.413066 1.300666 8.886852 5.981875 17 C 6.062945 8.056198 2.307917 7.753814 7.380548 18 C 5.262726 7.371939 1.381134 6.861522 6.567218 19 C 8.257959 10.411319 6.490062 1.157518 9.128587 20 C 5.646152 7.875330 2.466389 5.387254 6.872063 21 C 6.556761 8.807332 3.730869 4.830888 7.746917 22 C 7.279041 9.533159 4.876364 3.507831 8.363893 23 C 7.197631 9.411600 5.083731 2.596176 8.185897 24 C 6.375846 8.542327 4.250994 3.510536 7.358337 25 C 5.544847 7.731832 2.869670 4.834194 6.657100 26 C 3.988909 4.265094 4.440786 11.390527 4.584020 27 C 4.333710 4.299246 5.228584 11.614024 4.653622 28 C 5.404198 4.840019 6.577390 12.945498 5.479071 29 C 6.098817 5.321208 7.231384 14.002411 6.168838 30 C 5.859220 5.289541 6.687669 13.825582 6.115636 31 C 4.871783 4.781387 5.350093 12.581156 5.372572 32 H 2.098721 2.151035 6.354868 9.693645 1.080432 33 H 3.230820 2.148826 6.125859 12.279314 3.148068 34 H 3.145750 4.894213 2.016432 8.195088 4.254647 35 H 5.106462 6.114424 3.321552 10.946521 6.145310 36 H 6.938770 8.956963 3.349986 7.703603 8.245682 37 H 6.922202 9.127494 4.066652 5.637190 8.139912 38 H 8.110606 10.349064 5.836241 3.483978 9.167642 39 H 6.634391 8.688205 4.894490 3.489083 7.492685 40 H 5.128729 7.204212 2.519695 5.651248 6.210608 41 H 4.122013 4.353678 4.999509 10.842400 4.442608 42 H 7.036578 6.029481 8.306983 15.014316 6.979296 43 H 6.656195 5.978994 7.432215 14.713290 6.893964 44 H 3.259948 3.978606 4.038767 10.910596 4.128324 45 H 2.506871 4.192595 2.724910 9.139396 3.744299 46 H 5.565115 6.844474 2.972838 9.620319 6.558389 47 H 6.612054 7.847643 3.467765 10.532166 7.686551 48 H 6.028871 6.828325 4.173115 11.315507 6.890004 11 12 13 14 15 11 C 0.000000 12 C 2.527763 0.000000 13 C 3.332631 1.550278 0.000000 14 C 4.757845 2.549513 1.560285 0.000000 15 C 5.823316 3.914571 2.549921 1.534527 0.000000 16 C 5.431430 2.956387 2.519683 1.506434 2.483363 17 C 7.213051 4.762393 4.813710 3.913961 4.678824 18 C 6.666182 4.352934 4.273118 3.670948 4.347259 19 C 10.383293 8.933432 8.947534 8.927207 9.260051 20 C 7.384680 5.330358 5.292970 4.938428 5.479194 21 C 8.371009 6.360001 6.527518 6.144266 6.769306 22 C 9.254006 7.440828 7.598720 7.344159 7.883424 23 C 9.254790 7.635187 7.637348 7.540662 7.923008 24 C 8.372387 6.804389 6.617738 6.603144 6.862481 25 C 7.391618 5.607105 5.360136 5.240016 5.551703 26 C 3.205158 2.505047 1.524030 2.531403 3.009774 27 C 3.568160 3.563118 2.535887 3.625758 3.681614 28 C 4.203028 4.693194 3.806573 4.771997 4.693534 29 C 4.523688 5.048762 4.346819 5.122780 5.147425 30 C 4.237497 4.365209 3.842852 4.415302 4.688997 31 C 3.584151 3.090219 2.554046 3.111838 3.649198 32 H 3.129567 4.454426 5.178365 6.606813 7.553493 33 H 1.081597 2.861586 3.525852 4.817412 5.837175 34 H 4.281829 2.622219 1.931533 2.536917 3.106722 35 H 4.895394 2.768315 2.165950 1.093334 2.160867 36 H 8.138431 5.720333 5.872002 4.950007 5.679413 37 H 8.606619 6.502847 6.806558 6.303113 7.046350 38 H 10.092319 8.299550 8.558222 8.276059 8.865638 39 H 8.626606 7.271528 6.969358 7.084825 7.205633 40 H 6.838689 5.127677 4.648727 4.614745 4.772533 41 H 3.859453 3.810868 2.736482 3.877214 3.825180 42 H 5.346907 6.093337 5.429670 6.175237 6.117888 43 H 4.902186 5.042142 4.687620 5.084948 5.405951 44 H 2.748672 1.091606 2.187456 2.818665 4.240890 45 H 3.314491 1.091668 2.179274 2.761070 4.184078 46 H 5.981074 4.192753 2.765395 2.163006 1.091741 47 H 6.787347 4.713556 3.502546 2.171211 1.092239 48 H 5.787566 4.240502 2.809421 2.172692 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738447 6.610191 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229741 0.000000 21 C 4.715820 3.026316 2.502251 3.721979 1.400483 22 C 5.972774 4.403667 3.774442 2.455360 2.420822 23 C 6.316137 5.196863 4.265376 1.438659 2.791084 24 C 5.538797 4.937617 3.764483 2.456426 2.420365 25 C 4.154519 3.757127 2.486619 3.724069 1.399825 26 C 3.861386 6.237262 5.764050 10.336356 6.786028 27 C 4.890334 7.259060 6.597023 10.623142 7.434020 28 C 6.140718 8.543336 7.946923 11.972656 8.815745 29 C 6.575364 8.973363 8.566074 12.990137 9.583938 30 C 5.852802 8.173535 7.947322 12.764381 9.096519 31 C 4.503731 6.807721 6.584547 11.501024 7.754055 32 H 6.771826 7.995963 7.091430 8.940706 7.186806 33 H 5.693860 7.604665 7.196165 11.288460 8.065651 34 H 2.522472 4.278911 3.262418 7.142197 3.856186 35 H 2.120273 4.255640 4.327230 9.806263 5.702962 36 H 3.489925 1.079692 2.208382 6.599957 2.934401 37 H 4.817358 2.737931 2.724186 4.589581 2.159709 38 H 6.862703 5.071777 4.650708 2.671082 3.405947 39 H 6.184730 5.877936 4.636272 2.673106 3.405342 40 H 3.772835 4.023322 2.683259 4.600322 2.149140 41 H 4.929957 7.191074 6.352621 9.895163 7.004763 42 H 7.641056 10.040342 9.644633 14.016559 10.657955 43 H 6.484416 8.709537 8.627262 13.634116 9.850254 44 H 3.351605 5.078079 4.946092 9.821008 6.065588 45 H 2.564222 3.917434 3.498404 8.054322 4.423346 46 H 2.756050 4.794589 4.179187 8.561088 5.074703 47 H 2.696661 4.495634 4.398060 9.428268 5.583263 48 H 3.437404 5.712075 5.401924 10.235675 6.524944 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426709 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043168 9.094189 9.062689 7.972187 6.755466 27 C 8.751706 9.673148 9.446134 8.242714 7.147614 28 C 10.133502 11.059487 10.815947 9.594852 8.519482 29 C 10.860040 11.885015 11.770829 10.608558 9.453295 30 C 10.304277 11.426035 11.472672 10.406428 9.166403 31 C 8.939918 10.082327 10.183436 9.165276 7.896529 32 H 7.977249 8.427346 8.140735 7.360374 6.849397 33 H 9.077005 10.046682 10.108114 9.211322 8.149005 34 H 5.175501 6.058440 5.889987 4.774811 3.598512 35 H 6.796191 8.068385 8.396184 7.547222 6.170879 36 H 2.926054 4.245387 5.259629 5.275000 4.279024 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084083 2.154745 3.406645 3.874767 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395725 3.874526 3.393473 2.146624 1.083823 41 H 8.344025 9.150904 8.790039 7.531583 6.537538 42 H 11.939720 12.955289 12.815462 11.634114 10.498756 43 H 11.007180 12.180942 12.313820 11.297221 10.025328 44 H 7.008924 8.169847 8.492967 7.737016 6.502737 45 H 5.355598 6.449359 6.740548 6.029458 4.845759 46 H 6.432125 7.417489 7.287097 6.130079 4.898542 47 H 6.784363 7.936831 8.077396 7.109310 5.797372 48 H 7.829512 8.930529 8.921471 7.809947 6.527712 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823237 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555792 5.486462 6.282419 7.062453 7.116626 33 H 3.025986 3.484076 3.852014 3.854799 3.435899 34 H 3.200845 3.615028 5.001345 5.883095 5.640078 35 H 2.739864 4.020295 4.968304 5.018285 4.062167 36 H 7.288099 8.332768 9.610352 10.006585 9.160138 37 H 8.325704 9.172536 10.535567 11.145383 10.466060 38 H 10.066716 10.690405 12.076602 12.870378 12.364814 39 H 8.213289 8.302466 9.607625 10.716241 10.653852 40 H 5.948225 6.225157 7.577983 8.564199 8.370346 41 H 2.149765 1.082329 2.147898 3.406160 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734896 3.973919 4.898681 4.949041 4.018687 45 H 3.456498 4.470856 5.686997 6.109057 5.412055 46 H 3.350396 3.701922 4.812323 5.528511 5.299702 47 H 4.010670 4.736859 5.666156 6.000055 5.444450 48 H 2.669738 3.181404 3.947204 4.292497 3.923319 31 32 33 34 35 31 C 0.000000 32 H 6.411561 0.000000 33 H 2.987858 4.162497 0.000000 34 H 4.436403 4.881020 4.865381 0.000000 35 H 2.792148 7.124614 4.746486 3.537605 0.000000 36 H 7.798874 8.815303 8.533817 5.318122 5.198800 37 H 9.084052 8.440377 9.244489 5.702675 6.800881 38 H 11.008036 9.191788 10.887748 7.081060 8.937808 39 H 9.484289 7.399926 9.493971 5.053169 8.091922 40 H 7.156020 6.464233 7.559709 2.810604 5.629112 41 H 3.371465 5.128787 4.055724 3.180202 4.515089 42 H 3.388367 7.825398 4.616132 6.935452 6.025879 43 H 2.133801 7.914574 3.969320 6.558044 4.529359 44 H 2.787703 5.163006 2.714210 3.617906 2.592949 45 H 4.094692 4.590159 3.807018 2.510082 3.091216 46 H 4.293681 7.291128 6.156080 2.657896 3.062331 47 H 4.447393 8.528205 6.766027 3.933981 2.517890 48 H 3.119817 7.773049 5.643891 3.751419 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309957 0.000000 38 H 4.712101 2.466652 0.000000 39 H 6.289130 4.958115 4.298250 0.000000 40 H 4.746984 4.295628 4.958570 2.481846 0.000000 41 H 8.267792 8.877822 10.191180 7.486503 5.567702 42 H 11.068907 12.228519 13.944785 11.703267 9.590511 43 H 9.643800 11.082722 13.086149 11.599322 9.274020 44 H 5.965971 7.004341 8.971566 8.267275 6.075423 45 H 4.824955 5.459924 7.269940 6.604410 4.538229 46 H 5.807206 6.867845 8.445862 6.358104 4.011324 47 H 5.388609 6.974380 8.872147 7.525443 5.128675 48 H 6.710531 8.108405 9.923086 8.076543 5.683600 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945764 4.491575 0.000000 45 H 4.550928 7.164020 6.059298 1.779293 0.000000 46 H 3.530798 6.493096 6.136211 4.755742 4.369446 47 H 4.902373 6.922405 6.029083 4.927155 4.844573 48 H 3.520054 5.196627 4.635347 4.446892 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367501 0.0722975 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215767272 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000061 0.000016 -0.000011 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1473. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 3276 3010. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3328. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2768 371. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000078 -0.000004333 -0.000002083 2 9 -0.000001141 -0.000001814 -0.000000525 3 9 0.000002034 0.000004323 0.000001511 4 8 0.000000840 0.000001069 0.000000470 5 7 -0.000003017 0.000001514 0.000001296 6 7 -0.000002767 0.000001726 0.000002072 7 7 -0.000004256 0.000003255 0.000003068 8 7 0.000001009 -0.000001262 -0.000000839 9 7 0.000001266 0.000001544 0.000000461 10 6 -0.000003538 0.000003324 0.000002515 11 6 -0.000003772 0.000001529 0.000001862 12 6 -0.000001732 -0.000000395 0.000000402 13 6 -0.000000404 -0.000000196 0.000000333 14 6 0.000001209 -0.000001291 -0.000001022 15 6 0.000002642 -0.000001182 -0.000001465 16 6 0.000000513 -0.000002262 -0.000001149 17 6 -0.000000089 -0.000004059 -0.000001789 18 6 0.000000405 -0.000002087 -0.000001484 19 6 0.000000998 0.000000959 -0.000000044 20 6 0.000000382 -0.000001418 -0.000000782 21 6 -0.000000213 -0.000002118 -0.000000969 22 6 -0.000000222 -0.000001423 -0.000000685 23 6 0.000001021 0.000000041 -0.000000033 24 6 0.000001594 0.000001048 -0.000000409 25 6 0.000001734 -0.000000086 -0.000000478 26 6 0.000000296 0.000000815 0.000000129 27 6 0.000001194 0.000002129 0.000000805 28 6 0.000001031 0.000002913 0.000000909 29 6 0.000000629 0.000001909 0.000000717 30 6 -0.000000168 0.000000234 0.000000294 31 6 -0.000000525 -0.000000244 -0.000000324 32 1 -0.000004058 0.000004168 0.000003396 33 1 -0.000003395 0.000001409 0.000001810 34 1 0.000000718 0.000000878 0.000000138 35 1 0.000000319 -0.000002549 -0.000001321 36 1 -0.000000276 -0.000004950 -0.000002259 37 1 -0.000000898 -0.000003450 -0.000001418 38 1 -0.000000630 -0.000002074 -0.000000786 39 1 0.000002409 0.000002148 0.000000301 40 1 0.000002088 0.000000793 -0.000000277 41 1 0.000001476 0.000003032 0.000001032 42 1 0.000000739 0.000002354 0.000000960 43 1 -0.000000737 -0.000000543 0.000000009 44 1 -0.000002688 -0.000001343 0.000000118 45 1 -0.000002395 -0.000000816 0.000000343 46 1 0.000003545 -0.000000204 -0.000001115 47 1 0.000003600 -0.000002209 -0.000002242 48 1 0.000003155 -0.000000809 -0.000001451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004950 RMS 0.000001856 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 0.000000086 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 19 80 DE= -6.82D-12 DEPred=-5.81D-11 R= 1.17D-01 Trust test= 1.17D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00173 0.00273 0.00363 0.00402 0.00696 Eigenvalues --- 0.00994 0.01013 0.01201 0.01350 0.01615 Eigenvalues --- 0.01676 0.01817 0.01921 0.02093 0.02102 Eigenvalues --- 0.02152 0.02161 0.02188 0.02196 0.02203 Eigenvalues --- 0.02211 0.02215 0.02228 0.02234 0.02241 Eigenvalues --- 0.02255 0.02266 0.02269 0.02298 0.02441 Eigenvalues --- 0.02487 0.02716 0.03305 0.03719 0.04530 Eigenvalues --- 0.04961 0.05003 0.05431 0.05555 0.05660 Eigenvalues --- 0.05680 0.05902 0.06527 0.06841 0.07396 Eigenvalues --- 0.08066 0.08255 0.08563 0.09512 0.12778 Eigenvalues --- 0.14749 0.15328 0.15852 0.15950 0.15983 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16022 0.16031 0.16133 0.16777 0.17493 Eigenvalues --- 0.18841 0.19813 0.21579 0.21927 0.22030 Eigenvalues --- 0.22846 0.22920 0.23262 0.23776 0.24165 Eigenvalues --- 0.24594 0.24672 0.24811 0.24971 0.24992 Eigenvalues --- 0.25143 0.25538 0.25930 0.26378 0.27824 Eigenvalues --- 0.29147 0.29405 0.29510 0.30560 0.31853 Eigenvalues --- 0.33291 0.33659 0.34184 0.34541 0.34594 Eigenvalues --- 0.34672 0.34724 0.35004 0.35396 0.35485 Eigenvalues --- 0.35507 0.35528 0.35546 0.35586 0.35694 Eigenvalues --- 0.35807 0.35918 0.36243 0.36430 0.37783 Eigenvalues --- 0.38523 0.39099 0.40312 0.42436 0.42537 Eigenvalues --- 0.43007 0.43643 0.45802 0.45972 0.46507 Eigenvalues --- 0.46907 0.47021 0.47137 0.47406 0.47785 Eigenvalues --- 0.48063 0.48705 0.50325 0.50385 0.52497 Eigenvalues --- 0.53066 0.53937 0.54243 0.56763 0.60112 Eigenvalues --- 0.64743 0.68923 1.29817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-9.80650259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61700 0.38300 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 0.00000 2.49148 R13 2.45790 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2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 -0.00000 0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62108 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.065341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963339 7.934019 6.651647 2 9 0 -2.033488 10.791881 2.892928 3 9 0 2.330443 9.570816 -0.073268 4 8 0 1.107544 8.410848 4.416132 5 7 0 1.139975 11.152639 5.064389 6 7 0 2.168729 10.875942 5.890125 7 7 0 2.738517 12.508554 4.434593 8 7 0 -0.478879 7.355814 6.488332 9 7 0 3.707001 4.241641 12.056704 10 6 0 3.100268 11.713548 5.476468 11 6 0 1.500066 12.121405 4.200874 12 6 0 -0.086708 10.387090 5.130326 13 6 0 -0.047049 9.169793 4.171171 14 6 0 -1.327767 8.298336 4.357739 15 6 0 -1.293595 7.068913 3.440064 16 6 0 -1.457882 7.852551 5.790810 17 6 0 -2.195265 7.250155 8.027598 18 6 0 -0.874471 7.014126 7.766725 19 6 0 2.936074 4.713966 11.333911 20 6 0 0.108864 6.431824 8.698281 21 6 0 -0.140702 6.388296 10.075660 22 6 0 0.780889 5.823540 10.942996 23 6 0 1.975856 5.299536 10.436790 24 6 0 2.241274 5.346955 9.064416 25 6 0 1.310558 5.910773 8.204368 26 6 0 0.048637 9.668731 2.734308 27 6 0 1.163742 9.371497 1.952157 28 6 0 1.248242 9.869669 0.660844 29 6 0 0.260978 10.664933 0.101218 30 6 0 -0.856146 10.968303 0.872954 31 6 0 -0.940072 10.468416 2.161384 32 1 0 4.072563 11.757400 5.945567 33 1 0 0.833760 12.504637 3.439940 34 1 0 1.010900 8.011568 5.298149 35 1 0 -2.196965 8.913806 4.110615 36 1 0 -2.752086 7.042124 8.928934 37 1 0 -1.053367 6.815300 10.477749 38 1 0 0.587749 5.792811 12.009294 39 1 0 3.170491 4.941022 8.680802 40 1 0 1.505586 5.945978 7.138817 41 1 0 1.961109 8.762114 2.357490 42 1 0 0.371489 11.034054 -0.911219 43 1 0 -1.661413 11.585848 0.492817 44 1 0 -0.929928 11.037477 4.890365 45 1 0 -0.180566 10.044685 6.162647 46 1 0 -0.400345 6.477150 3.649389 47 1 0 -2.176657 6.447441 3.604259 48 1 0 -1.273972 7.375085 2.391700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812481 0.000000 3 F 8.713652 5.416015 0.000000 4 O 4.668724 4.225583 4.795386 0.000000 5 N 5.451248 3.862157 5.505896 2.817572 0.000000 6 N 5.964306 5.162256 6.106682 3.061937 1.347864 7 N 7.638905 5.300541 5.396077 4.410398 2.188717 8 N 2.556078 5.210595 7.473495 2.814933 4.366256 9 N 9.345680 12.642533 13.320332 9.083930 10.160905 10 C 7.241079 5.820619 5.998625 4.000386 2.080186 11 C 6.592608 3.995543 5.046119 3.737465 1.346784 12 C 4.075167 2.993285 5.795370 2.416991 1.447469 13 C 4.023015 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976824 5.885196 2.438608 3.838770 15 C 3.721656 3.835008 5.633531 2.918727 5.023696 16 C 1.736111 4.167577 7.189663 2.963586 4.262292 17 C 1.717803 6.239778 9.565120 5.029755 5.927379 18 C 2.540270 6.274444 8.847239 4.135902 5.337406 19 C 8.191179 11.527697 12.412877 8.053950 9.164573 20 C 3.985440 7.569801 9.577513 4.821897 6.046028 21 C 4.698979 8.635151 10.919511 6.138329 7.032207 22 C 6.073635 9.869586 11.738879 7.028572 7.942687 23 C 6.757474 10.156306 11.350369 6.832462 7.988755 24 C 6.293040 9.274054 10.067086 5.681489 7.135759 25 C 4.977014 7.951054 9.107982 4.543382 6.112752 26 C 5.237058 2.371049 3.619214 2.352039 2.970232 27 C 6.417504 3.622820 2.345904 2.645219 3.585948 28 C 7.574555 4.074608 1.341414 4.031147 4.587912 29 C 7.795014 3.615845 2.347386 4.941261 5.063947 30 C 6.858604 2.344686 3.605920 4.790697 4.646139 31 C 5.538885 1.354749 4.061480 3.675623 3.636233 32 H 8.038701 6.894541 6.636454 4.725455 3.121263 33 H 6.754523 3.384356 4.815599 4.217466 2.135532 34 H 4.199113 4.773209 5.746700 0.972994 3.152401 35 H 2.829162 2.244248 6.199513 3.356499 4.130040 36 H 2.454820 7.142159 10.642651 6.093892 6.854137 37 H 4.420247 8.619939 11.417837 6.630121 7.275145 38 H 6.774908 10.722393 12.778834 8.048627 8.790018 39 H 7.120349 9.737219 9.938532 5.872209 7.468978 40 H 4.915378 7.350878 8.113817 3.694189 5.616605 41 H 6.586024 4.512588 2.588242 2.256096 3.703535 42 H 8.827698 4.507116 2.584710 5.983616 6.025987 43 H 7.277504 2.555261 4.507296 5.756749 5.379100 44 H 4.107107 2.295195 6.117088 3.357882 2.080396 45 H 3.526735 3.831799 6.739166 2.716425 2.043910 46 H 4.207727 4.675072 5.557531 2.569204 5.122012 47 H 3.480712 4.404616 6.602547 3.911532 5.938933 48 H 4.616657 3.535900 4.887649 3.292833 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445108 6.412505 0.000000 9 N 9.187324 11.286114 7.630624 0.000000 10 C 1.319266 1.359560 5.729224 9.974819 0.000000 11 C 2.202693 1.318435 5.644426 11.343513 2.086656 12 C 2.429664 3.600909 3.344640 10.006673 3.469311 13 C 3.282593 4.356155 2.974262 10.028021 4.252069 14 C 4.606272 5.853760 2.479594 10.053841 5.702870 15 C 5.699470 6.843735 3.168282 10.355960 6.710112 16 C 4.722611 6.413068 1.300666 8.886851 5.981875 17 C 6.062966 8.056217 2.307917 7.753812 7.380569 18 C 5.262728 7.371941 1.381134 6.861521 6.567221 19 C 8.257939 10.411302 6.490061 1.157518 9.128567 20 C 5.646145 7.875325 2.466388 5.387253 6.872057 21 C 6.556762 8.807331 3.730868 4.830888 7.746919 22 C 7.279036 9.533154 4.876363 3.507831 8.363889 23 C 7.197615 9.411586 5.083731 2.596176 8.185880 24 C 6.375820 8.542307 4.250994 3.510536 7.358311 25 C 5.544824 7.731816 2.869670 4.834194 6.657078 26 C 3.988901 4.265093 4.440783 11.390522 4.584012 27 C 4.333700 4.299248 5.228582 11.614020 4.653612 28 C 5.404190 4.840022 6.577388 12.945494 5.479062 29 C 6.098811 5.321211 7.231382 14.002407 6.168831 30 C 5.859216 5.289542 6.687667 13.825577 6.115632 31 C 4.871779 4.781386 5.350091 12.581151 5.372567 32 H 2.098721 2.151035 6.354855 9.693620 1.080432 33 H 3.230820 2.148826 6.125855 12.279301 3.148068 34 H 3.145734 4.894208 2.016431 8.195083 4.254634 35 H 5.106458 6.114422 3.321551 10.946518 6.145306 36 H 6.938799 8.956990 3.349986 7.703600 8.245712 37 H 6.922211 9.127500 4.066650 5.637191 8.139922 38 H 8.110606 10.349062 5.836239 3.483979 9.167643 39 H 6.634356 8.688177 4.894491 3.489082 7.492649 40 H 5.128697 7.204190 2.519696 5.651247 6.210578 41 H 4.122000 4.353680 4.999507 10.842396 4.442597 42 H 7.036573 6.029485 8.306981 15.014311 6.979291 43 H 6.656192 5.978994 7.432212 14.713284 6.893961 44 H 3.259952 3.978603 4.038761 10.910587 4.128325 45 H 2.506879 4.192597 2.724902 9.139387 3.744305 46 H 5.565106 6.844475 2.972846 9.620329 6.558381 47 H 6.612048 7.847642 3.467776 10.532180 7.686546 48 H 6.028862 6.828323 4.173121 11.315514 6.889995 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332635 1.550278 0.000000 14 C 4.757846 2.549512 1.560284 0.000000 15 C 5.823319 3.914570 2.549920 1.534528 0.000000 16 C 5.431433 2.956390 2.519684 1.506435 2.483362 17 C 7.213068 4.762411 4.813717 3.913962 4.678816 18 C 6.666184 4.352937 4.273118 3.670948 4.347260 19 C 10.383279 8.933422 8.947528 8.927207 9.260059 20 C 7.384675 5.330355 5.292967 4.938428 5.479199 21 C 8.371007 6.360000 6.527517 6.144265 6.769308 22 C 9.254001 7.440824 7.598718 7.344158 7.883428 23 C 9.254778 7.635178 7.637343 7.540662 7.923016 24 C 8.372371 6.804376 6.617730 6.603144 6.862491 25 C 7.391605 5.607094 5.360129 5.240016 5.551711 26 C 3.205163 2.505047 1.524031 2.531403 3.009773 27 C 3.568170 3.563119 2.535887 3.625758 3.681612 28 C 4.203040 4.693196 3.806574 4.771996 4.693531 29 C 4.523697 5.048763 4.346820 5.122779 5.147421 30 C 4.237503 4.365210 3.842853 4.415301 4.688993 31 C 3.584154 3.090219 2.554047 3.111837 3.649195 32 H 3.129567 4.454425 5.178358 6.606806 7.553484 33 H 1.081597 2.861585 3.525862 4.817419 5.837185 34 H 4.281828 2.622216 1.931533 2.536921 3.106731 35 H 4.895393 2.768313 2.165949 1.093334 2.160867 36 H 8.138454 5.720355 5.872011 4.950008 5.679402 37 H 8.606621 6.502850 6.806559 6.303111 7.046350 38 H 10.092315 8.299548 8.558221 8.276058 8.865641 39 H 8.626585 7.271512 6.969350 7.084825 7.205645 40 H 6.838672 5.127663 4.648719 4.614746 4.772544 41 H 3.859463 3.810868 2.736482 3.877214 3.825179 42 H 5.346917 6.093338 5.429672 6.175236 6.117884 43 H 4.902190 5.042143 4.687620 5.084946 5.405946 44 H 2.748667 1.091606 2.187455 2.818663 4.240887 45 H 3.314490 1.091668 2.179275 2.761068 4.184078 46 H 5.981079 4.192753 2.765394 2.163005 1.091741 47 H 6.787349 4.713555 3.502545 2.171211 1.092239 48 H 5.787569 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026316 2.502251 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538796 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757125 2.486618 3.724069 1.399826 26 C 3.861387 6.237269 5.764050 10.336351 6.786027 27 C 4.890334 7.259063 6.597023 10.623138 7.434018 28 C 6.140718 8.543340 7.946923 11.972652 8.815744 29 C 6.575365 8.973368 8.566075 12.990132 9.583936 30 C 5.852803 8.173542 7.947323 12.764376 9.096517 31 C 4.503732 6.807729 6.584548 11.501019 7.754054 32 H 6.771825 7.995985 7.091432 8.940683 7.186800 33 H 5.693866 7.604681 7.196168 11.288448 8.065648 34 H 2.522476 4.278917 3.262420 7.142192 3.856184 35 H 2.120274 4.255642 4.327230 9.806261 5.702960 36 H 3.489926 1.079692 2.208382 6.599954 2.934400 37 H 4.817356 2.737932 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184730 5.877934 4.636271 2.673106 3.405342 40 H 3.772836 4.023320 2.683259 4.600321 2.149140 41 H 4.929958 7.191076 6.352621 9.895159 7.004761 42 H 7.641057 10.040346 9.644633 14.016555 10.657953 43 H 6.484417 8.709544 8.627263 13.634111 9.850253 44 H 3.351609 5.078101 4.946097 9.821000 6.065587 45 H 2.564224 3.917454 3.498407 8.054314 4.423343 46 H 2.756047 4.794578 4.179186 8.561097 5.074707 47 H 2.696660 4.495622 4.398062 9.428281 5.583270 48 H 3.437404 5.712069 5.401925 10.235682 6.524947 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094188 9.062685 7.972181 6.755461 27 C 8.751706 9.673147 9.446131 8.242709 7.147609 28 C 10.133503 11.059486 10.815944 9.594846 8.519477 29 C 10.860040 11.885014 11.770826 10.608552 9.453290 30 C 10.304277 11.426033 11.472668 10.406422 9.166398 31 C 8.939918 10.082326 10.183432 9.165270 7.896525 32 H 7.977251 8.427343 8.140717 7.360343 6.849372 33 H 9.077003 10.046677 10.108104 9.211310 8.148997 34 H 5.175501 6.058439 5.889982 4.774804 3.598506 35 H 6.796188 8.068382 8.396182 7.547220 6.170878 36 H 2.926054 4.245386 5.259626 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344025 9.150904 8.790036 7.531577 6.537533 42 H 11.939720 12.955288 12.815459 11.634109 10.498752 43 H 11.007179 12.180940 12.313815 11.297215 10.025324 44 H 7.008925 8.169846 8.492960 7.737006 6.502729 45 H 5.355598 6.449356 6.740540 6.029447 4.845751 46 H 6.432127 7.417494 7.287105 6.130090 4.898551 47 H 6.784367 7.936838 8.077408 7.109325 5.797386 48 H 7.829514 8.930533 8.921477 7.809956 6.527719 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555781 5.486447 6.282405 7.062442 7.116618 33 H 3.026004 3.484101 3.852042 3.854823 3.435916 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020296 4.968304 5.018286 4.062167 36 H 7.288107 8.332773 9.610356 10.006592 9.160147 37 H 8.325705 9.172537 10.535568 11.145384 10.466061 38 H 10.066715 10.690405 12.076603 12.870378 12.364814 39 H 8.213281 8.302458 9.607618 10.716234 10.653845 40 H 5.948218 6.225150 7.577976 8.564193 8.370339 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973917 4.898679 4.949038 4.018684 45 H 3.456499 4.470859 5.687000 6.109059 5.412055 46 H 3.350395 3.701920 4.812321 5.528508 5.299699 47 H 4.010668 4.736857 5.666152 6.000050 5.444444 48 H 2.669736 3.181401 3.947199 4.292491 3.923314 31 32 33 34 35 31 C 0.000000 32 H 6.411554 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.881003 4.865386 0.000000 35 H 2.792149 7.124609 4.746489 3.537607 0.000000 36 H 7.798885 8.815335 8.533838 5.318128 5.198803 37 H 9.084053 8.440390 9.244488 5.702676 6.800878 38 H 11.008035 9.191791 10.887743 7.081060 8.937805 39 H 9.484283 7.399882 9.493957 5.053160 8.091922 40 H 7.156014 6.464198 7.559700 2.810594 5.629112 41 H 3.371465 5.128770 4.055748 3.180202 4.515089 42 H 3.388367 7.825388 4.616156 6.935453 6.025879 43 H 2.133800 7.914569 3.969332 6.558044 4.529358 44 H 2.787700 5.163008 2.714201 3.617903 2.592946 45 H 4.094692 4.590166 3.807014 2.510082 3.091211 46 H 4.293678 7.291117 6.156093 2.657905 3.062331 47 H 4.447389 8.528197 6.766035 3.933990 2.517889 48 H 3.119813 7.773037 5.643904 3.751426 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712101 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267795 8.877823 10.191181 7.486495 5.567694 42 H 11.068913 12.228520 13.944785 11.703261 9.590505 43 H 9.643810 11.082722 13.086147 11.599315 9.274014 44 H 5.965999 7.004347 8.971566 8.267261 6.075412 45 H 4.824979 5.459928 7.269939 6.604397 4.538217 46 H 5.807192 6.867844 8.445866 6.358118 4.011337 47 H 5.388593 6.974379 8.872152 7.525462 5.128692 48 H 6.710523 8.108404 9.923089 8.076553 5.683609 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945761 4.491571 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530797 6.493093 6.136207 4.755740 4.369447 47 H 4.902372 6.922399 6.029077 4.927152 4.844573 48 H 3.520052 5.196621 4.635342 4.446888 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722976 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215146368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000016 -0.000007 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 628. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2254 853. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 628. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000079 -0.000004248 -0.000002101 2 9 -0.000001173 -0.000001845 -0.000000591 3 9 0.000002056 0.000004358 0.000001473 4 8 0.000000721 0.000001282 0.000000381 5 7 -0.000002738 0.000000988 0.000001391 6 7 -0.000003071 0.000002122 0.000001851 7 7 -0.000003929 0.000003202 0.000002809 8 7 0.000000703 -0.000001399 -0.000001006 9 7 0.000001189 0.000001575 0.000000376 10 6 -0.000003744 0.000003239 0.000002877 11 6 -0.000003655 0.000001794 0.000002042 12 6 -0.000002114 -0.000000415 0.000000468 13 6 -0.000000027 0.000000106 -0.000000051 14 6 0.000000875 -0.000001579 -0.000001024 15 6 0.000002903 -0.000001170 -0.000001467 16 6 0.000000622 -0.000002223 -0.000001323 17 6 -0.000000040 -0.000003862 -0.000001910 18 6 0.000000421 -0.000002271 -0.000001178 19 6 0.000001264 0.000000794 0.000000282 20 6 0.000000613 -0.000001463 -0.000000878 21 6 -0.000000183 -0.000002205 -0.000001054 22 6 -0.000000090 -0.000001423 -0.000000663 23 6 0.000000802 0.000000181 -0.000000298 24 6 0.000001687 0.000000899 -0.000000177 25 6 0.000001444 0.000000147 -0.000000420 26 6 0.000000275 0.000000669 0.000000220 27 6 0.000000971 0.000002282 0.000000820 28 6 0.000001127 0.000002784 0.000001178 29 6 0.000000607 0.000001887 0.000000681 30 6 -0.000000248 0.000000281 0.000000210 31 6 -0.000000298 -0.000000380 0.000000077 32 1 -0.000004075 0.000004246 0.000003341 33 1 -0.000003508 0.000001284 0.000001684 34 1 0.000000686 0.000000850 0.000000179 35 1 0.000000344 -0.000002518 -0.000001306 36 1 -0.000000243 -0.000004862 -0.000002298 37 1 -0.000000888 -0.000003442 -0.000001421 38 1 -0.000000571 -0.000002081 -0.000000822 39 1 0.000002367 0.000002131 0.000000334 40 1 0.000002058 0.000000759 -0.000000259 41 1 0.000001504 0.000003052 0.000001005 42 1 0.000000729 0.000002374 0.000000915 43 1 -0.000000740 -0.000000523 -0.000000064 44 1 -0.000002588 -0.000001300 0.000000197 45 1 -0.000002185 -0.000000812 0.000000249 46 1 0.000003434 -0.000000202 -0.000001182 47 1 0.000003512 -0.000002275 -0.000002212 48 1 0.000003116 -0.000000789 -0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004862 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000061 Search for a local minimum. Step number 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 19 81 DE= 7.28D-12 DEPred=-2.07D-11 R=-3.52D-01 Trust test=-3.52D-01 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00125 0.00246 0.00352 0.00400 0.00696 Eigenvalues --- 0.00959 0.00993 0.01159 0.01333 0.01611 Eigenvalues --- 0.01695 0.01814 0.01928 0.02094 0.02103 Eigenvalues --- 0.02152 0.02161 0.02188 0.02197 0.02204 Eigenvalues --- 0.02211 0.02215 0.02229 0.02234 0.02242 Eigenvalues --- 0.02252 0.02266 0.02269 0.02298 0.02441 Eigenvalues --- 0.02486 0.02741 0.03297 0.03696 0.04572 Eigenvalues --- 0.04937 0.05053 0.05421 0.05556 0.05665 Eigenvalues --- 0.05689 0.05888 0.06539 0.06957 0.07367 Eigenvalues --- 0.08107 0.08259 0.08599 0.09546 0.12743 Eigenvalues --- 0.14609 0.15429 0.15849 0.15946 0.15982 Eigenvalues --- 0.15997 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16020 0.16035 0.16137 0.16801 0.17426 Eigenvalues --- 0.18855 0.19826 0.21608 0.21943 0.22034 Eigenvalues --- 0.22810 0.22923 0.23306 0.23748 0.24220 Eigenvalues --- 0.24602 0.24639 0.24893 0.24947 0.24992 Eigenvalues --- 0.25153 0.25594 0.25952 0.26504 0.27816 Eigenvalues --- 0.29159 0.29407 0.29502 0.30558 0.31810 Eigenvalues --- 0.33269 0.33790 0.34184 0.34561 0.34603 Eigenvalues --- 0.34677 0.34733 0.35002 0.35396 0.35487 Eigenvalues --- 0.35502 0.35540 0.35547 0.35587 0.35688 Eigenvalues --- 0.35774 0.35912 0.36241 0.36372 0.37874 Eigenvalues --- 0.38918 0.39167 0.40247 0.42461 0.42541 Eigenvalues --- 0.43022 0.43586 0.45804 0.45998 0.46503 Eigenvalues --- 0.46896 0.47007 0.47232 0.47585 0.47789 Eigenvalues --- 0.48063 0.49157 0.50410 0.50428 0.52521 Eigenvalues --- 0.53091 0.53966 0.54260 0.56700 0.60074 Eigenvalues --- 0.64776 0.68468 1.29815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-7.68811363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48579 0.51421 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 -0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 -0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49148 0.00000 -0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 -0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 -0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 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0.00000 -0.00000 -0.00031 D98 -3.13493 0.00000 -0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 -0.00000 -0.00000 0.00000 0.00000 3.13849 D100 0.00387 0.00000 0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 0.00000 0.00000 0.00000 -3.10764 D102 0.02451 0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 -0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 0.00000 0.00000 3.13154 D105 -0.02332 -0.00000 -0.00000 0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 -0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 -0.00000 -0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 0.00000 0.00000 -0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.421935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963331 7.934042 6.651654 2 9 0 -2.033490 10.791873 2.892925 3 9 0 2.330451 9.570825 -0.073264 4 8 0 1.107547 8.410849 4.416133 5 7 0 1.139968 11.152644 5.064386 6 7 0 2.168725 10.875951 5.890119 7 7 0 2.738497 12.508574 4.434592 8 7 0 -0.478879 7.355805 6.488330 9 7 0 3.706994 4.241620 12.056700 10 6 0 3.100257 11.713566 5.476463 11 6 0 1.500048 12.121416 4.200875 12 6 0 -0.086712 10.387088 5.130325 13 6 0 -0.047047 9.169791 4.171171 14 6 0 -1.327763 8.298330 4.357737 15 6 0 -1.293584 7.068905 3.440066 16 6 0 -1.457879 7.852550 5.790810 17 6 0 -2.195258 7.250177 8.027605 18 6 0 -0.874468 7.014130 7.766727 19 6 0 2.936069 4.713949 11.333908 20 6 0 0.108864 6.431822 8.698281 21 6 0 -0.140693 6.388312 10.075662 22 6 0 0.780896 5.823550 10.942998 23 6 0 1.975852 5.299524 10.436788 24 6 0 2.241261 5.346925 9.064411 25 6 0 1.310547 5.910748 8.204365 26 6 0 0.048640 9.668729 2.734308 27 6 0 1.163747 9.371500 1.952158 28 6 0 1.248248 9.869673 0.660847 29 6 0 0.260982 10.664935 0.101219 30 6 0 -0.856144 10.968301 0.872953 31 6 0 -0.940071 10.468412 2.161383 32 1 0 4.072553 11.757424 5.945560 33 1 0 0.833737 12.504646 3.439944 34 1 0 1.010902 8.011565 5.298148 35 1 0 -2.196962 8.913796 4.110609 36 1 0 -2.752077 7.042158 8.928946 37 1 0 -1.053348 6.815333 10.477754 38 1 0 0.587764 5.792835 12.009297 39 1 0 3.170469 4.940975 8.680794 40 1 0 1.505567 5.945940 7.138812 41 1 0 1.961115 8.762119 2.357493 42 1 0 0.371494 11.034057 -0.911217 43 1 0 -1.661412 11.585843 0.492815 44 1 0 -0.929935 11.037470 4.890366 45 1 0 -0.180567 10.044682 6.162647 46 1 0 -0.400333 6.477144 3.649397 47 1 0 -2.176645 6.447431 3.604259 48 1 0 -1.273957 7.375073 2.391701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812468 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668720 4.225583 4.795386 0.000000 5 N 5.451228 3.862154 5.505892 2.817575 0.000000 6 N 5.964291 5.162253 6.106672 3.061938 1.347864 7 N 7.638884 5.300534 5.396076 4.410407 2.188717 8 N 2.556078 5.210597 7.473497 2.814936 4.366265 9 N 9.345680 12.642537 13.320334 9.083933 10.160921 10 C 7.241062 5.820614 5.998617 4.000392 2.080186 11 C 6.592585 3.995536 5.046122 3.737473 1.346784 12 C 4.075146 2.993285 5.795369 2.416991 1.447469 13 C 4.023007 2.865487 4.881450 1.403242 2.477608 14 C 2.840747 2.976824 5.885197 2.438608 3.838771 15 C 3.721668 3.835012 5.633536 2.918725 5.023696 16 C 1.736110 4.167575 7.189664 2.963586 4.262290 17 C 1.717803 6.239769 9.565120 5.029752 5.927364 18 C 2.540270 6.274442 8.847240 4.135902 5.337405 19 C 8.191179 11.527700 12.412879 8.053953 9.164588 20 C 3.985440 7.569801 9.577514 4.821898 6.046034 21 C 4.698979 8.635146 10.919507 6.138324 7.032200 22 C 6.073635 9.869584 11.738876 7.028569 7.942685 23 C 6.757474 10.156308 11.350372 6.832465 7.988768 24 C 6.293039 9.274060 10.067095 5.681498 7.135784 25 C 4.977013 7.951060 9.107991 4.543391 6.112776 26 C 5.237052 2.371049 3.619214 2.352039 2.970230 27 C 6.417501 3.622820 2.345904 2.645219 3.585945 28 C 7.574553 4.074608 1.341414 4.031147 4.587908 29 C 7.795010 3.615845 2.347386 4.941261 5.063942 30 C 6.858597 2.344686 3.605920 4.790697 4.646134 31 C 5.538876 1.354749 4.061480 3.675623 3.636229 32 H 8.038687 6.894536 6.636442 4.725460 3.121263 33 H 6.754497 3.384348 4.815609 4.217475 2.135532 34 H 4.199109 4.773209 5.746700 0.972994 3.152408 35 H 2.829160 2.244248 6.199512 3.356499 4.130040 36 H 2.454820 7.142148 10.642651 6.093889 6.854117 37 H 4.420247 8.619929 11.417829 6.630112 7.275125 38 H 6.774908 10.722387 12.778828 8.048621 8.790009 39 H 7.120349 9.737229 9.938545 5.872223 7.469015 40 H 4.915376 7.350888 8.113832 3.694208 5.616643 41 H 6.586023 4.512588 2.588242 2.256096 3.703534 42 H 8.827694 4.507116 2.584710 5.983616 6.025981 43 H 7.277496 2.555261 4.507296 5.756749 5.379094 44 H 4.107080 2.295195 6.117089 3.357882 2.080395 45 H 3.526714 3.831801 6.739165 2.716424 2.043910 46 H 4.207738 4.675076 5.557540 2.569202 5.122014 47 H 3.480733 4.404619 6.602552 3.911530 5.938933 48 H 4.616668 3.535907 4.887652 3.292828 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445120 6.412517 0.000000 9 N 9.187346 11.286143 7.630624 0.000000 10 C 1.319266 1.359560 5.729238 9.974849 0.000000 11 C 2.202693 1.318435 5.644435 11.343534 2.086656 12 C 2.429664 3.600910 3.344645 10.006680 3.469312 13 C 3.282592 4.356158 2.974265 10.028024 4.252070 14 C 4.606274 5.853762 2.479593 10.053840 5.702872 15 C 5.699469 6.843739 3.168275 10.355950 6.710114 16 C 4.722613 6.413069 1.300666 8.886850 5.981878 17 C 6.062956 8.056203 2.307917 7.753812 7.380559 18 C 5.262731 7.371943 1.381134 6.861521 6.567225 19 C 8.257961 10.411328 6.490061 1.157518 9.128595 20 C 5.646156 7.875336 2.466388 5.387253 6.872071 21 C 6.556759 8.807327 3.730867 4.830889 7.746917 22 C 7.279039 9.533157 4.876362 3.507831 8.363894 23 C 7.197634 9.411609 5.083730 2.596176 8.185905 24 C 6.375854 8.542346 4.250994 3.510536 7.358353 25 C 5.544857 7.731851 2.869670 4.834194 6.657117 26 C 3.988896 4.265093 4.440786 11.390525 4.584009 27 C 4.333692 4.299250 5.228585 11.614023 4.653608 28 C 5.404180 4.840020 6.577391 12.945497 5.479054 29 C 6.098801 5.321204 7.231384 14.002410 6.168821 30 C 5.859208 5.289533 6.687669 13.825580 6.115622 31 C 4.871773 4.781381 5.350093 12.581154 5.372561 32 H 2.098721 2.151035 6.354871 9.693657 1.080432 33 H 3.230820 2.148826 6.125862 12.279319 3.148068 34 H 3.145742 4.894221 2.016433 8.195085 4.254645 35 H 5.106460 6.114421 3.321551 10.946519 6.145307 36 H 6.938784 8.956970 3.349986 7.703600 8.245696 37 H 6.922194 9.127479 4.066649 5.637191 8.139904 38 H 8.110601 10.349055 5.836238 3.483979 9.167638 39 H 6.634403 8.688232 4.894491 3.489082 7.492707 40 H 5.128745 7.204240 2.519697 5.651248 6.210632 41 H 4.121994 4.353686 4.999510 10.842399 4.442596 42 H 7.036562 6.029476 8.306983 15.014314 6.979279 43 H 6.656185 5.978983 7.432214 14.713287 6.893951 44 H 3.259953 3.978601 4.038762 10.910592 4.128325 45 H 2.506881 4.192597 2.724907 9.139393 3.744306 46 H 5.565105 6.844482 2.972836 9.620314 6.558385 47 H 6.612049 7.847645 3.467768 10.532168 7.686548 48 H 6.028859 6.828325 4.173115 11.315502 6.889994 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757847 2.549512 1.560284 0.000000 15 C 5.823322 3.914570 2.549920 1.534528 0.000000 16 C 5.431431 2.956386 2.519683 1.506435 2.483362 17 C 7.213052 4.762395 4.813711 3.913962 4.678823 18 C 6.666183 4.352932 4.273116 3.670947 4.347258 19 C 10.383298 8.933428 8.947531 8.927205 9.260049 20 C 7.384682 5.330355 5.292968 4.938428 5.479193 21 C 8.371000 6.359991 6.527512 6.144263 6.769306 22 C 9.254000 7.440819 7.598714 7.344157 7.883423 23 C 9.254794 7.635183 7.637345 7.540660 7.923006 24 C 8.372401 6.804390 6.617738 6.603143 6.862478 25 C 7.391632 5.607108 5.360137 5.240016 5.551699 26 C 3.205164 2.505047 1.524031 2.531404 3.009775 27 C 3.568174 3.563118 2.535887 3.625759 3.681615 28 C 4.203040 4.693195 3.806574 4.771997 4.693536 29 C 4.523693 5.048762 4.346820 5.122781 5.147428 30 C 4.237497 4.365209 3.842853 4.415302 4.688999 31 C 3.584150 3.090219 2.554047 3.111838 3.649199 32 H 3.129567 4.454426 5.178359 6.606809 7.553485 33 H 1.081597 2.861585 3.525866 4.817419 5.837189 34 H 4.281838 2.622218 1.931533 2.536920 3.106724 35 H 4.895392 2.768315 2.165950 1.093334 2.160867 36 H 8.138432 5.720336 5.872004 4.950008 5.679411 37 H 8.606599 6.502831 6.806549 6.303109 7.046351 38 H 10.092306 8.299538 8.558215 8.276056 8.865638 39 H 8.626628 7.271534 6.969361 7.084825 7.205629 40 H 6.838714 5.127686 4.648733 4.614745 4.772528 41 H 3.859471 3.810868 2.736482 3.877215 3.825180 42 H 5.346912 6.093337 5.429672 6.175238 6.117891 43 H 4.902181 5.042142 4.687620 5.084947 5.405952 44 H 2.748664 1.091606 2.187454 2.818661 4.240887 45 H 3.314489 1.091668 2.179275 2.761070 4.184078 46 H 5.981085 4.192752 2.765395 2.163005 1.091741 47 H 6.787351 4.713555 3.502545 2.171211 1.092239 48 H 5.787572 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610190 5.704016 0.000000 20 C 3.595350 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026317 2.502251 3.721980 1.400483 22 C 5.972772 4.403667 3.774442 2.455360 2.420821 23 C 6.316135 5.196862 4.265375 1.438659 2.791083 24 C 5.538796 4.937614 3.764482 2.456426 2.420365 25 C 4.154519 3.757124 2.486618 3.724069 1.399826 26 C 3.861387 6.237264 5.764050 10.336354 6.786028 27 C 4.890335 7.259062 6.597024 10.623141 7.434020 28 C 6.140719 8.543338 7.946923 11.972655 8.815746 29 C 6.575366 8.973365 8.566075 12.990135 9.583937 30 C 5.852803 8.173537 7.947322 12.764379 9.096518 31 C 4.503731 6.807723 6.584546 11.501022 7.754054 32 H 6.771829 7.995977 7.091439 8.940718 7.186817 33 H 5.693862 7.604662 7.196164 11.288464 8.065652 34 H 2.522476 4.278915 3.262420 7.142194 3.856186 35 H 2.120273 4.255642 4.327230 9.806261 5.702961 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737933 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184730 5.877933 4.636271 2.673106 3.405342 40 H 3.772836 4.023319 2.683259 4.600322 2.149140 41 H 4.929959 7.191076 6.352622 9.895162 7.004763 42 H 7.641057 10.040344 9.644633 14.016558 10.657955 43 H 6.484416 8.709538 8.627261 13.634113 9.850253 44 H 3.351602 5.078080 4.946089 9.821005 6.065584 45 H 2.564221 3.917436 3.498402 8.054320 4.423343 46 H 2.756047 4.794584 4.179182 8.561082 5.074698 47 H 2.696662 4.495635 4.398062 9.428269 5.583266 48 H 3.437404 5.712075 5.401923 10.235670 6.524942 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043163 9.094185 9.062687 7.972188 6.755468 27 C 8.751702 9.673144 9.446133 8.242717 7.147617 28 C 10.133499 11.059483 10.815947 9.594854 8.519486 29 C 10.860035 11.885011 11.770828 10.608560 9.453298 30 C 10.304272 11.426030 11.472670 10.406429 9.166405 31 C 8.939913 10.082323 10.183434 9.165277 7.896531 32 H 7.977252 8.427352 8.140747 7.360392 6.849416 33 H 9.076994 10.046674 10.108117 9.211337 8.149021 34 H 5.175497 6.058436 5.889985 4.774812 3.598516 35 H 6.796188 8.068383 8.396182 7.547221 6.170879 36 H 2.926056 4.245387 5.259626 5.274996 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083823 41 H 8.344021 9.150901 8.790039 7.531586 6.537542 42 H 11.939716 12.955285 12.815461 11.634116 10.498759 43 H 11.007174 12.180937 12.313817 11.297222 10.025330 44 H 7.008914 8.169839 8.492963 7.737017 6.502740 45 H 5.355588 6.449350 6.740545 6.029461 4.845765 46 H 6.432121 7.417486 7.287092 6.130072 4.898535 47 H 6.784369 7.936836 8.077398 7.109308 5.797371 48 H 7.829511 8.930527 8.921467 7.809942 6.527707 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555777 5.486441 6.282395 7.062430 7.116608 33 H 3.026008 3.484110 3.852049 3.854824 3.435913 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018285 4.062167 36 H 7.288102 8.332771 9.610354 10.006588 9.160140 37 H 8.325696 9.172529 10.535560 11.145375 10.466051 38 H 10.066709 10.690399 12.076596 12.870372 12.364808 39 H 8.213293 8.302471 9.607630 10.716247 10.653856 40 H 5.948231 6.225165 7.577990 8.564206 8.370351 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949039 4.018685 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350400 3.701927 4.812329 5.528517 5.299707 47 H 4.010670 4.736859 5.666156 6.000055 5.444449 48 H 2.669738 3.181402 3.947203 4.292498 3.923322 31 32 33 34 35 31 C 0.000000 32 H 6.411548 0.000000 33 H 2.987869 4.162497 0.000000 34 H 4.436404 4.881015 4.865396 0.000000 35 H 2.792148 7.124611 4.746486 3.537607 0.000000 36 H 7.798877 8.815322 8.533813 5.318125 5.198802 37 H 9.084043 8.440374 9.244465 5.702668 6.800877 38 H 11.008029 9.191789 10.887732 7.081055 8.937805 39 H 9.484294 7.399949 9.493995 5.053173 8.091923 40 H 7.156026 6.464257 7.559736 2.810613 5.629113 41 H 3.371464 5.128766 4.055760 3.180202 4.515089 42 H 3.388367 7.825374 4.616157 6.935453 6.025879 43 H 2.133800 7.914557 3.969325 6.558044 4.529358 44 H 2.787701 5.163008 2.714197 3.617904 2.592946 45 H 4.094693 4.590168 3.807013 2.510084 3.091216 46 H 4.293685 7.291120 6.156101 2.657896 3.062331 47 H 4.447392 8.528200 6.766037 3.933984 2.517888 48 H 3.119820 7.773035 5.643909 3.751418 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309964 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289125 4.958116 4.298251 0.000000 40 H 4.746978 4.295629 4.958571 2.481846 0.000000 41 H 8.267794 8.877815 10.191175 7.486509 5.567710 42 H 11.068910 12.228511 13.944779 11.703273 9.590518 43 H 9.643802 11.082712 13.086141 11.599326 9.274025 44 H 5.965974 7.004326 8.971554 8.267280 6.075431 45 H 4.824958 5.459907 7.269928 6.604418 4.538241 46 H 5.807200 6.867842 8.445859 6.358097 4.011315 47 H 5.388609 6.974387 8.872154 7.525440 5.128669 48 H 6.710531 8.108405 9.923086 8.076537 5.683594 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945762 4.491572 0.000000 45 H 4.550930 7.164021 6.059297 1.779292 0.000000 46 H 3.530802 6.493103 6.136216 4.755739 4.369445 47 H 4.902373 6.922405 6.029082 4.927151 4.844574 48 H 3.520051 5.196629 4.635351 4.446889 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367501 0.0722975 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215170508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000005 0.000007 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2019. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3587 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1359 732. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000083 -0.000004320 -0.000002130 2 9 -0.000001201 -0.000001834 -0.000000534 3 9 0.000001940 0.000004355 0.000001556 4 8 0.000000718 0.000001337 0.000000387 5 7 -0.000002883 0.000000959 0.000001446 6 7 -0.000003069 0.000002079 0.000001897 7 7 -0.000004003 0.000003143 0.000002867 8 7 0.000000767 -0.000001269 -0.000000838 9 7 0.000001207 0.000001566 0.000000379 10 6 -0.000003708 0.000003265 0.000002717 11 6 -0.000003476 0.000001888 0.000002050 12 6 -0.000002019 -0.000000324 0.000000436 13 6 0.000000057 -0.000000000 0.000000000 14 6 0.000000874 -0.000001584 -0.000001061 15 6 0.000002916 -0.000001187 -0.000001473 16 6 0.000000683 -0.000002249 -0.000001277 17 6 0.000000038 -0.000003926 -0.000001952 18 6 0.000000455 -0.000002272 -0.000001263 19 6 0.000001087 0.000000906 0.000000144 20 6 0.000000614 -0.000001451 -0.000000889 21 6 -0.000000148 -0.000002255 -0.000001097 22 6 0.000000035 -0.000001486 -0.000000733 23 6 0.000000874 0.000000139 -0.000000254 24 6 0.000001666 0.000000923 -0.000000005 25 6 0.000001409 0.000000195 -0.000000362 26 6 0.000000219 0.000000618 0.000000293 27 6 0.000001040 0.000002263 0.000000759 28 6 0.000001193 0.000002845 0.000000986 29 6 0.000000590 0.000001836 0.000000777 30 6 -0.000000192 0.000000276 0.000000167 31 6 -0.000000383 -0.000000274 -0.000000045 32 1 -0.000004091 0.000004202 0.000003319 33 1 -0.000003543 0.000001311 0.000001706 34 1 0.000000669 0.000000850 0.000000220 35 1 0.000000307 -0.000002459 -0.000001321 36 1 -0.000000268 -0.000004890 -0.000002342 37 1 -0.000000902 -0.000003470 -0.000001427 38 1 -0.000000576 -0.000002103 -0.000000857 39 1 0.000002344 0.000002168 0.000000347 40 1 0.000002056 0.000000765 -0.000000253 41 1 0.000001524 0.000003026 0.000001031 42 1 0.000000732 0.000002357 0.000000946 43 1 -0.000000715 -0.000000537 -0.000000041 44 1 -0.000002635 -0.000001269 0.000000193 45 1 -0.000002157 -0.000000871 0.000000240 46 1 0.000003433 -0.000000200 -0.000001171 47 1 0.000003488 -0.000002285 -0.000002200 48 1 0.000003117 -0.000000754 -0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004890 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000037 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 19 82 DE= -3.64D-12 DEPred=-1.42D-11 R= 2.56D-01 Trust test= 2.56D-01 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00164 0.00267 0.00361 0.00397 0.00697 Eigenvalues --- 0.00980 0.01016 0.01164 0.01342 0.01613 Eigenvalues --- 0.01680 0.01814 0.01921 0.02094 0.02103 Eigenvalues --- 0.02152 0.02161 0.02188 0.02194 0.02202 Eigenvalues --- 0.02211 0.02216 0.02228 0.02234 0.02241 Eigenvalues --- 0.02250 0.02265 0.02269 0.02299 0.02436 Eigenvalues --- 0.02487 0.02732 0.03313 0.03711 0.04523 Eigenvalues --- 0.04973 0.05038 0.05419 0.05552 0.05664 Eigenvalues --- 0.05684 0.05904 0.06527 0.06859 0.07450 Eigenvalues --- 0.08063 0.08255 0.08568 0.09454 0.12772 Eigenvalues --- 0.14901 0.15255 0.15859 0.15947 0.15981 Eigenvalues --- 0.15997 0.15999 0.16001 0.16005 0.16013 Eigenvalues --- 0.16023 0.16029 0.16124 0.16755 0.17460 Eigenvalues --- 0.18838 0.19811 0.21580 0.21942 0.22022 Eigenvalues --- 0.22878 0.22913 0.23297 0.23746 0.24163 Eigenvalues --- 0.24571 0.24661 0.24780 0.24953 0.24992 Eigenvalues --- 0.25125 0.25515 0.25934 0.26318 0.27836 Eigenvalues --- 0.29168 0.29418 0.29500 0.30552 0.31857 Eigenvalues --- 0.33281 0.33633 0.34187 0.34525 0.34594 Eigenvalues --- 0.34673 0.34727 0.34994 0.35393 0.35479 Eigenvalues --- 0.35502 0.35517 0.35544 0.35587 0.35687 Eigenvalues --- 0.35788 0.35915 0.36236 0.36421 0.37609 Eigenvalues --- 0.38479 0.39004 0.40230 0.42462 0.42540 Eigenvalues --- 0.43006 0.43675 0.45801 0.45988 0.46498 Eigenvalues --- 0.46882 0.46988 0.47156 0.47389 0.47787 Eigenvalues --- 0.48061 0.48670 0.50299 0.50444 0.52498 Eigenvalues --- 0.53054 0.53947 0.54251 0.56620 0.60065 Eigenvalues --- 0.64764 0.68559 1.29784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.55740213D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64011113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85649 0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92152 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 -0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 -0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 -0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 -0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 -0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 0.00000 0.00000 0.00000 0.00000 2.10562 A52 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 -0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 -0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 -0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 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-0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.186483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963351 7.933985 6.651635 2 9 0 -2.033484 10.791892 2.892937 3 9 0 2.330436 9.570818 -0.073272 4 8 0 1.107538 8.410833 4.416124 5 7 0 1.139988 11.152623 5.064390 6 7 0 2.168742 10.875918 5.890123 7 7 0 2.738533 12.508534 4.434596 8 7 0 -0.478882 7.355816 6.488331 9 7 0 3.707013 4.241688 12.056718 10 6 0 3.100284 11.713522 5.476466 11 6 0 1.500079 12.121391 4.200879 12 6 0 -0.086700 10.387081 5.130329 13 6 0 -0.047051 9.169787 4.171169 14 6 0 -1.327774 8.298336 4.357737 15 6 0 -1.293614 7.068919 3.440055 16 6 0 -1.457887 7.852544 5.790806 17 6 0 -2.195275 7.250124 8.027586 18 6 0 -0.874476 7.014116 7.766721 19 6 0 2.936083 4.714002 11.333921 20 6 0 0.108862 6.431825 8.698279 21 6 0 -0.140711 6.388289 10.075657 22 6 0 0.780884 5.823544 10.942997 23 6 0 1.975861 5.299559 10.436796 24 6 0 2.241286 5.346985 9.064424 25 6 0 1.310567 5.910792 8.204372 26 6 0 0.048634 9.668730 2.734308 27 6 0 1.163737 9.371494 1.952153 28 6 0 1.248238 9.869673 0.660844 29 6 0 0.260977 10.664946 0.101223 30 6 0 -0.856144 10.968319 0.872962 31 6 0 -0.940071 10.468425 2.161390 32 1 0 4.072580 11.757369 5.945562 33 1 0 0.833772 12.504628 3.439948 34 1 0 1.010895 8.011556 5.298141 35 1 0 -2.196969 8.913814 4.110621 36 1 0 -2.752098 7.042082 8.928919 37 1 0 -1.053384 6.815279 10.477742 38 1 0 0.587738 5.792810 12.009293 39 1 0 3.170511 4.941067 8.680813 40 1 0 1.505600 5.946002 7.138823 41 1 0 1.961100 8.762105 2.357483 42 1 0 0.371489 11.034072 -0.911212 43 1 0 -1.661407 11.585870 0.492830 44 1 0 -0.929917 11.037473 4.890375 45 1 0 -0.180555 10.044671 6.162650 46 1 0 -0.400364 6.477150 3.649371 47 1 0 -2.176678 6.447450 3.604252 48 1 0 -1.273997 7.375097 2.391693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812494 0.000000 3 F 8.713654 5.416015 0.000000 4 O 4.668729 4.225584 4.795385 0.000000 5 N 5.451272 3.862157 5.505891 2.817572 0.000000 6 N 5.964332 5.162256 6.106677 3.061939 1.347863 7 N 7.638929 5.300539 5.396071 4.410401 2.188717 8 N 2.556078 5.210592 7.473495 2.814930 4.366245 9 N 9.345680 12.642522 13.320332 9.083927 10.160871 10 C 7.241104 5.820618 5.998619 4.000389 2.080186 11 C 6.592631 3.995541 5.046115 3.737467 1.346784 12 C 4.075189 2.993286 5.795368 2.416991 1.447469 13 C 4.023024 2.865488 4.881449 1.403242 2.477608 14 C 2.840745 2.976825 5.885197 2.438608 3.838770 15 C 3.721641 3.835007 5.633533 2.918728 5.023696 16 C 1.736111 4.167580 7.189664 2.963586 4.262295 17 C 1.717803 6.239785 9.565122 5.029759 5.927394 18 C 2.540271 6.274445 8.847240 4.135903 5.337405 19 C 8.191179 11.527687 12.412877 8.053947 9.164542 20 C 3.985440 7.569798 9.577514 4.821896 6.046016 21 C 4.698978 8.635147 10.919515 6.138332 7.032202 22 C 6.073635 9.869580 11.738882 7.028574 7.942674 23 C 6.757474 10.156297 11.350370 6.832460 7.988729 24 C 6.293041 9.274046 10.067085 5.681483 7.135724 25 C 4.977014 7.951048 9.107981 4.543375 6.112723 26 C 5.237065 2.371049 3.619214 2.352038 2.970231 27 C 6.417508 3.622820 2.345904 2.645218 3.585944 28 C 7.574560 4.074608 1.341414 4.031146 4.587908 29 C 7.795020 3.615845 2.347386 4.941261 5.063942 30 C 6.858612 2.344686 3.605920 4.790696 4.646135 31 C 5.538894 1.354749 4.061481 3.675623 3.636231 32 H 8.038727 6.894541 6.636447 4.725459 3.121263 33 H 6.754543 3.384353 4.815595 4.217466 2.135532 34 H 4.199118 4.773209 5.746700 0.972994 3.152397 35 H 2.829163 2.244250 6.199516 3.356499 4.130039 36 H 2.454820 7.142168 10.642654 6.093897 6.854157 37 H 4.420246 8.619937 11.417843 6.630128 7.275151 38 H 6.774907 10.722387 12.778839 8.048631 8.790009 39 H 7.120350 9.737209 9.938528 5.872199 7.468934 40 H 4.915379 7.350872 8.113812 3.694176 5.616569 41 H 6.586027 4.512588 2.588241 2.256095 3.703532 42 H 8.827704 4.507116 2.584710 5.983615 6.025982 43 H 7.277514 2.555261 4.507296 5.756749 5.379097 44 H 4.107131 2.295197 6.117088 3.357882 2.080396 45 H 3.526763 3.831802 6.739163 2.716424 2.043910 46 H 4.207715 4.675069 5.557528 2.569204 5.122012 47 H 3.480688 4.404617 6.602551 3.911532 5.938933 48 H 4.616642 3.535896 4.887655 3.292837 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445097 6.412495 0.000000 9 N 9.187284 11.286073 7.630625 0.000000 10 C 1.319266 1.359560 5.729215 9.974775 0.000000 11 C 2.202693 1.318435 5.644416 11.343478 2.086656 12 C 2.429664 3.600910 3.344629 10.006647 3.469312 13 C 3.282594 4.356157 2.974258 10.028013 4.252070 14 C 4.606274 5.853761 2.479596 10.053844 5.702871 15 C 5.699472 6.843737 3.168294 10.355984 6.710115 16 C 4.722615 6.413072 1.300666 8.886852 5.981879 17 C 6.062984 8.056234 2.307917 7.753812 7.380587 18 C 5.262729 7.371941 1.381134 6.861522 6.567221 19 C 8.257904 10.411266 6.490062 1.157518 9.128528 20 C 5.646133 7.875313 2.466388 5.387254 6.872045 21 C 6.556759 8.807327 3.730867 4.830888 7.746916 22 C 7.279023 9.533141 4.876363 3.507831 8.363876 23 C 7.197584 9.411556 5.083731 2.596176 8.185848 24 C 6.375778 8.542268 4.250996 3.510536 7.358268 25 C 5.544790 7.731785 2.869671 4.834194 6.657044 26 C 3.988900 4.265093 4.440781 11.390516 4.584012 27 C 4.333697 4.299247 5.228581 11.614017 4.653610 28 C 5.404185 4.840018 6.577388 12.945492 5.479058 29 C 6.098806 5.321204 7.231382 14.002402 6.168826 30 C 5.859212 5.289536 6.687666 13.825569 6.115627 31 C 4.871777 4.781384 5.350089 12.581143 5.372565 32 H 2.098721 2.151035 6.354847 9.693571 1.080432 33 H 3.230820 2.148826 6.125845 12.279268 3.148068 34 H 3.145731 4.894206 2.016428 8.195079 4.254633 35 H 5.106458 6.114421 3.321549 10.946517 6.145306 36 H 6.938822 8.957012 3.349986 7.703600 8.245735 37 H 6.922221 9.127509 4.066649 5.637191 8.139933 38 H 8.110599 10.349053 5.836239 3.483979 9.167636 39 H 6.634302 8.688126 4.894492 3.489083 7.492591 40 H 5.128653 7.204151 2.519699 5.651248 6.210534 41 H 4.121998 4.353681 4.999507 10.842396 4.442597 42 H 7.036567 6.029477 8.306981 15.014307 6.979284 43 H 6.656189 5.978988 7.432212 14.713276 6.893956 44 H 3.259952 3.978603 4.038749 10.910559 4.128325 45 H 2.506879 4.192597 2.724887 9.139357 3.744304 46 H 5.565109 6.844476 2.972863 9.620360 6.558384 47 H 6.612050 7.847643 3.467788 10.532207 7.686548 48 H 6.028865 6.828325 4.173132 11.315539 6.889999 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332635 1.550278 0.000000 14 C 4.757847 2.549512 1.560284 0.000000 15 C 5.823319 3.914571 2.549921 1.534528 0.000000 16 C 5.431435 2.956393 2.519685 1.506435 2.483362 17 C 7.213083 4.762423 4.813722 3.913961 4.678811 18 C 6.666183 4.352935 4.273118 3.670949 4.347266 19 C 10.383247 8.933398 8.947521 8.927210 9.260081 20 C 7.384664 5.330343 5.292964 4.938430 5.479211 21 C 8.371001 6.359993 6.527517 6.144266 6.769317 22 C 9.253987 7.440812 7.598715 7.344160 7.883441 23 C 9.254751 7.635157 7.637337 7.540664 7.923035 24 C 8.372337 6.804350 6.617722 6.603148 6.862514 25 C 7.391577 5.607072 5.360121 5.240020 5.551733 26 C 3.205162 2.505047 1.524031 2.531403 3.009772 27 C 3.568168 3.563118 2.535887 3.625759 3.681613 28 C 4.203036 4.693194 3.806573 4.771997 4.693533 29 C 4.523692 5.048762 4.346820 5.122781 5.147423 30 C 4.237498 4.365209 3.842853 4.415303 4.688994 31 C 3.584152 3.090219 2.554047 3.111839 3.649194 32 H 3.129567 4.454426 5.178360 6.606809 7.553487 33 H 1.081597 2.861584 3.525861 4.817417 5.837183 34 H 4.281825 2.622212 1.931532 2.536922 3.106736 35 H 4.895392 2.768312 2.165949 1.093334 2.160867 36 H 8.138473 5.720371 5.872017 4.950007 5.679395 37 H 8.606626 6.502851 6.806562 6.303111 7.046353 38 H 10.092306 8.299538 8.558219 8.276059 8.865652 39 H 8.626541 7.271480 6.969338 7.084830 7.205673 40 H 6.838638 5.127636 4.648708 4.614750 4.772570 41 H 3.859463 3.810867 2.736482 3.877214 3.825180 42 H 5.346910 6.093337 5.429671 6.175238 6.117886 43 H 4.902184 5.042143 4.687621 5.084949 5.405947 44 H 2.748666 1.091605 2.187455 2.818663 4.240887 45 H 3.314490 1.091668 2.179275 2.761069 4.184080 46 H 5.981079 4.192753 2.765393 2.163005 1.091741 47 H 6.787349 4.713555 3.502546 2.171211 1.092239 48 H 5.787570 4.240501 2.809421 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237273 5.764051 10.336346 6.786025 27 C 4.890335 7.259067 6.597024 10.623136 7.434018 28 C 6.140720 8.543343 7.946924 11.972650 8.815744 29 C 6.575367 8.973372 8.566076 12.990129 9.583936 30 C 5.852806 8.173548 7.947324 12.764370 9.096516 31 C 4.503735 6.807734 6.584549 11.501012 7.754052 32 H 6.771830 7.996004 7.091434 8.940641 7.186789 33 H 5.693867 7.604693 7.196165 11.288418 8.065636 34 H 2.522477 4.278922 3.262421 7.142189 3.856184 35 H 2.120273 4.255641 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934400 37 H 4.817355 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772838 4.023321 2.683260 4.600322 2.149140 41 H 4.929957 7.191078 6.352622 9.895159 7.004762 42 H 7.641059 10.040351 9.644635 14.016552 10.657953 43 H 6.484420 8.709550 8.627264 13.634103 9.850251 44 H 3.351612 5.078113 4.946093 9.820974 6.065574 45 H 2.564228 3.917470 3.498404 8.054286 4.423329 46 H 2.756049 4.794576 4.179197 8.561127 5.074726 47 H 2.696658 4.495610 4.398066 9.428306 5.583283 48 H 3.437404 5.712063 5.401930 10.235705 6.524960 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094186 9.062680 7.972175 6.755455 27 C 8.751708 9.673148 9.446129 8.242704 7.147605 28 C 10.133505 11.059488 10.815943 9.594843 8.519475 29 C 10.860040 11.885013 11.770823 10.608548 9.453287 30 C 10.304276 11.426030 11.472663 10.406417 9.166394 31 C 8.939916 10.082322 10.183426 9.165263 7.896519 32 H 7.977250 8.427330 8.140683 7.360296 6.849336 33 H 9.076996 10.046663 10.108079 9.211280 8.148972 34 H 5.175505 6.058441 5.889980 4.774797 3.598499 35 H 6.796185 8.068379 8.396180 7.547220 6.170879 36 H 2.926054 4.245386 5.259626 5.274997 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344029 9.150908 8.790036 7.531574 6.537530 42 H 11.939721 12.955288 12.815456 11.634105 10.498749 43 H 11.007177 12.180936 12.313809 11.297209 10.025320 44 H 7.008916 8.169830 8.492937 7.736980 6.502707 45 H 5.355589 6.449341 6.740515 6.029416 4.845723 46 H 6.432144 7.417516 7.287133 6.130122 4.898580 47 H 6.784375 7.936851 8.077431 7.109353 5.797411 48 H 7.829523 8.930547 8.921498 7.809980 6.527741 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555781 5.486446 6.282401 7.062436 7.116614 33 H 3.026001 3.484098 3.852037 3.854816 3.435910 34 H 3.200846 3.615028 5.001346 5.883095 5.640079 35 H 2.739867 4.020297 4.968307 5.018290 4.062171 36 H 7.288112 8.332777 9.610360 10.006597 9.160153 37 H 8.325708 9.172542 10.535573 11.145386 10.466061 38 H 10.066715 10.690408 12.076605 12.870378 12.364811 39 H 8.213272 8.302451 9.607612 10.716228 10.653838 40 H 5.948210 6.225143 7.577971 8.564189 8.370335 41 H 2.149766 1.082329 2.147898 3.406160 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734894 3.973917 4.898678 4.949038 4.018685 45 H 3.456499 4.470857 5.686998 6.109058 5.412055 46 H 3.350392 3.701916 4.812317 5.528504 5.299696 47 H 4.010669 4.736859 5.666155 6.000054 5.444448 48 H 2.669737 3.181405 3.947204 4.292494 3.923314 31 32 33 34 35 31 C 0.000000 32 H 6.411552 0.000000 33 H 2.987867 4.162497 0.000000 34 H 4.436404 4.881003 4.865383 0.000000 35 H 2.792151 7.124610 4.746487 3.537607 0.000000 36 H 7.798892 8.815360 8.533855 5.318133 5.198802 37 H 9.084054 8.440404 9.244491 5.702683 6.800873 38 H 11.008032 9.191785 10.887732 7.081063 8.937801 39 H 9.484274 7.399818 9.493918 5.053149 8.091923 40 H 7.156008 6.464151 7.559670 2.810579 5.629115 41 H 3.371465 5.128769 4.055747 3.180202 4.515091 42 H 3.388367 7.825381 4.616149 6.935453 6.025883 43 H 2.133801 7.914564 3.969325 6.558044 4.529362 44 H 2.787701 5.163008 2.714200 3.617900 2.592945 45 H 4.094693 4.590166 3.807014 2.510077 3.091211 46 H 4.293675 7.291121 6.156090 2.657912 3.062331 47 H 4.447391 8.528200 6.766034 3.933994 2.517890 48 H 3.119812 7.773042 5.643901 3.751433 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712101 2.466652 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877830 10.191187 7.486489 5.567686 42 H 11.068918 12.228522 13.944786 11.703255 9.590502 43 H 9.643818 11.082722 13.086143 11.599307 9.274011 44 H 5.966014 7.004344 8.971553 8.267230 6.075388 45 H 4.824999 5.459929 7.269927 6.604360 4.538185 46 H 5.807187 6.867854 8.445885 6.358154 4.011371 47 H 5.388578 6.974378 8.872163 7.525496 5.128724 48 H 6.710515 8.108407 9.923101 8.076583 5.683636 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945761 4.491572 0.000000 45 H 4.550929 7.164020 6.059297 1.779292 0.000000 46 H 3.530794 6.493089 6.136204 4.755740 4.369450 47 H 4.902373 6.922404 6.029081 4.927153 4.844574 48 H 3.520058 5.196624 4.635341 4.446887 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216475855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000030 -0.000016 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1826. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1826. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1630 132. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000369 -0.000004281 -0.000002135 2 9 -0.000001168 -0.000001875 -0.000000532 3 9 0.000001973 0.000004375 0.000001525 4 8 0.000000700 0.000001220 0.000000526 5 7 -0.000003051 0.000001296 0.000001299 6 7 -0.000002795 0.000001782 0.000002105 7 7 -0.000004370 0.000003190 0.000002849 8 7 0.000000865 -0.000001459 -0.000001291 9 7 0.000001190 0.000001497 0.000000376 10 6 -0.000003743 0.000003319 0.000002687 11 6 -0.000003362 0.000001871 0.000001844 12 6 -0.000001982 -0.000000486 0.000000393 13 6 -0.000000066 0.000000061 0.000000061 14 6 0.000000962 -0.000001537 -0.000000912 15 6 0.000002828 -0.000001179 -0.000001502 16 6 0.000000185 -0.000002029 -0.000001366 17 6 -0.000000166 -0.000003754 -0.000001864 18 6 0.000000307 -0.000002294 -0.000001002 19 6 0.000000922 0.000001085 -0.000000052 20 6 0.000000584 -0.000001433 -0.000000898 21 6 -0.000000142 -0.000002207 -0.000000841 22 6 0.000000117 -0.000001499 -0.000000779 23 6 0.000000968 0.000000042 -0.000000090 24 6 0.000001535 0.000000918 -0.000000006 25 6 0.000001754 -0.000000030 -0.000000409 26 6 0.000000293 0.000000729 0.000000088 27 6 0.000000928 0.000002273 0.000000915 28 6 0.000001270 0.000002759 0.000001034 29 6 0.000000576 0.000001899 0.000000660 30 6 -0.000000288 0.000000262 0.000000274 31 6 -0.000000258 -0.000000413 0.000000034 32 1 -0.000004081 0.000004205 0.000003381 33 1 -0.000003411 0.000001308 0.000001823 34 1 0.000000784 0.000000878 0.000000138 35 1 0.000000351 -0.000002568 -0.000001317 36 1 -0.000000237 -0.000004901 -0.000002279 37 1 -0.000000906 -0.000003383 -0.000001424 38 1 -0.000000583 -0.000002040 -0.000000879 39 1 0.000002311 0.000002118 0.000000318 40 1 0.000002026 0.000000756 -0.000000327 41 1 0.000001489 0.000003088 0.000001016 42 1 0.000000750 0.000002365 0.000000900 43 1 -0.000000768 -0.000000535 -0.000000044 44 1 -0.000002576 -0.000001308 0.000000179 45 1 -0.000002245 -0.000000823 0.000000272 46 1 0.000003456 -0.000000200 -0.000001174 47 1 0.000003549 -0.000002251 -0.000002226 48 1 0.000003151 -0.000000810 -0.000001349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004901 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000564 RMS 0.000000116 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 19 83 DE= 0.00D+00 DEPred=-1.19D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00149 0.00245 0.00317 0.00411 0.00695 Eigenvalues --- 0.00862 0.00996 0.01138 0.01335 0.01613 Eigenvalues --- 0.01700 0.01814 0.01936 0.02097 0.02104 Eigenvalues --- 0.02152 0.02161 0.02188 0.02196 0.02203 Eigenvalues --- 0.02210 0.02215 0.02231 0.02234 0.02243 Eigenvalues --- 0.02250 0.02265 0.02269 0.02299 0.02446 Eigenvalues --- 0.02488 0.02778 0.03295 0.03673 0.04560 Eigenvalues --- 0.04969 0.05093 0.05425 0.05548 0.05659 Eigenvalues --- 0.05671 0.05879 0.06549 0.07038 0.07226 Eigenvalues --- 0.08206 0.08261 0.08672 0.09622 0.12777 Eigenvalues --- 0.14619 0.15411 0.15851 0.15947 0.15982 Eigenvalues --- 0.15997 0.16000 0.16000 0.16006 0.16018 Eigenvalues --- 0.16021 0.16043 0.16161 0.16811 0.17453 Eigenvalues --- 0.18867 0.19974 0.21477 0.21985 0.22027 Eigenvalues --- 0.22810 0.22916 0.23325 0.23713 0.24253 Eigenvalues --- 0.24588 0.24648 0.24898 0.24953 0.24994 Eigenvalues --- 0.25117 0.25623 0.25976 0.26598 0.27815 Eigenvalues --- 0.29190 0.29342 0.29487 0.30512 0.31803 Eigenvalues --- 0.33281 0.33958 0.34243 0.34563 0.34605 Eigenvalues --- 0.34682 0.34743 0.34999 0.35393 0.35490 Eigenvalues --- 0.35499 0.35537 0.35547 0.35596 0.35685 Eigenvalues --- 0.35782 0.35952 0.36253 0.36404 0.37906 Eigenvalues --- 0.38978 0.39351 0.40551 0.42458 0.42572 Eigenvalues --- 0.43029 0.43626 0.45803 0.46052 0.46522 Eigenvalues --- 0.46898 0.46998 0.47216 0.47673 0.47873 Eigenvalues --- 0.48054 0.49948 0.50320 0.50727 0.52402 Eigenvalues --- 0.53136 0.54040 0.54410 0.56685 0.60126 Eigenvalues --- 0.64783 0.68614 1.29940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.92290899D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21174 0.78826 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 0.00000 -0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 0.00000 -0.00000 2.04392 R18 2.92960 0.00000 -0.00000 0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 0.00000 -0.00000 2.06610 R26 2.06309 0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61642 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Maximum Force 0.000001 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=-5.915511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963335 7.934030 6.651650 2 9 0 -2.033489 10.791876 2.892927 3 9 0 2.330448 9.570824 -0.073265 4 8 0 1.107546 8.410847 4.416132 5 7 0 1.139972 11.152642 5.064386 6 7 0 2.168729 10.875946 5.890118 7 7 0 2.738504 12.508567 4.434590 8 7 0 -0.478878 7.355808 6.488331 9 7 0 3.706995 4.241629 12.056704 10 6 0 3.100263 11.713558 5.476460 11 6 0 1.500054 12.121412 4.200874 12 6 0 -0.086709 10.387088 5.130326 13 6 0 -0.047047 9.169792 4.171171 14 6 0 -1.327764 8.298332 4.357738 15 6 0 -1.293589 7.068908 3.440065 16 6 0 -1.457880 7.852550 5.790810 17 6 0 -2.195262 7.250166 8.027601 18 6 0 -0.874469 7.014128 7.766726 19 6 0 2.936070 4.713956 11.333911 20 6 0 0.108864 6.431823 8.698281 21 6 0 -0.140697 6.388307 10.075662 22 6 0 0.780893 5.823547 10.942998 23 6 0 1.975853 5.299529 10.436790 24 6 0 2.241265 5.346936 9.064415 25 6 0 1.310551 5.910757 8.204367 26 6 0 0.048639 9.668730 2.734308 27 6 0 1.163745 9.371499 1.952158 28 6 0 1.248246 9.869674 0.660846 29 6 0 0.260981 10.664936 0.101219 30 6 0 -0.856145 10.968303 0.872955 31 6 0 -0.940071 10.468414 2.161384 32 1 0 4.072560 11.757414 5.945555 33 1 0 0.833742 12.504644 3.439944 34 1 0 1.010902 8.011566 5.298147 35 1 0 -2.196963 8.913800 4.110612 36 1 0 -2.752081 7.042141 8.928940 37 1 0 -1.053356 6.815321 10.477752 38 1 0 0.587757 5.792828 12.009297 39 1 0 3.170477 4.940992 8.680799 40 1 0 1.505575 5.945953 7.138815 41 1 0 1.961112 8.762118 2.357492 42 1 0 0.371492 11.034059 -0.911217 43 1 0 -1.661413 11.585847 0.492817 44 1 0 -0.929932 11.037471 4.890368 45 1 0 -0.180564 10.044682 6.162648 46 1 0 -0.400338 6.477146 3.649394 47 1 0 -2.176650 6.447435 3.604259 48 1 0 -1.273963 7.375078 2.391701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812473 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668722 4.225583 4.795386 0.000000 5 N 5.451238 3.862155 5.505892 2.817574 0.000000 6 N 5.964301 5.162254 6.106671 3.061937 1.347864 7 N 7.638895 5.300535 5.396073 4.410405 2.188717 8 N 2.556078 5.210596 7.473497 2.814935 4.366261 9 N 9.345680 12.642536 13.320336 9.083934 10.160916 10 C 7.241072 5.820615 5.998615 4.000390 2.080186 11 C 6.592595 3.995537 5.046120 3.737471 1.346784 12 C 4.075156 2.993286 5.795369 2.416991 1.447469 13 C 4.023011 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976824 5.885197 2.438608 3.838770 15 C 3.721662 3.835011 5.633535 2.918725 5.023696 16 C 1.736111 4.167576 7.189664 2.963586 4.262292 17 C 1.717803 6.239772 9.565121 5.029754 5.927372 18 C 2.540270 6.274443 8.847240 4.135903 5.337407 19 C 8.191179 11.527699 12.412881 8.053953 9.164583 20 C 3.985440 7.569801 9.577515 4.821899 6.046033 21 C 4.698979 8.635147 10.919510 6.138327 7.032204 22 C 6.073635 9.869584 11.738879 7.028571 7.942687 23 C 6.757474 10.156307 11.350373 6.832465 7.988764 24 C 6.293040 9.274058 10.067094 5.681496 7.135776 25 C 4.977013 7.951058 9.107990 4.543389 6.112768 26 C 5.237055 2.371049 3.619214 2.352039 2.970230 27 C 6.417503 3.622820 2.345904 2.645219 3.585945 28 C 7.574554 4.074608 1.341414 4.031147 4.587908 29 C 7.795011 3.615845 2.347386 4.941261 5.063942 30 C 6.858600 2.344686 3.605920 4.790697 4.646134 31 C 5.538880 1.354749 4.061480 3.675623 3.636229 32 H 8.038697 6.894537 6.636440 4.725458 3.121263 33 H 6.754507 3.384349 4.815606 4.217473 2.135532 34 H 4.199112 4.773209 5.746700 0.972994 3.152406 35 H 2.829161 2.244248 6.199513 3.356499 4.130040 36 H 2.454820 7.142152 10.642652 6.093891 6.854128 37 H 4.420247 8.619932 11.417832 6.630116 7.275134 38 H 6.774908 10.722389 12.778831 8.048624 8.790013 39 H 7.120349 9.737226 9.938543 5.872220 7.469002 40 H 4.915377 7.350885 8.113829 3.694203 5.616630 41 H 6.586024 4.512588 2.588241 2.256096 3.703533 42 H 8.827695 4.507116 2.584710 5.983616 6.025981 43 H 7.277499 2.555261 4.507296 5.756749 5.379095 44 H 4.107091 2.295196 6.117089 3.357882 2.080396 45 H 3.526725 3.831802 6.739164 2.716424 2.043910 46 H 4.207732 4.675075 5.557538 2.569203 5.122013 47 H 3.480723 4.404618 6.602551 3.911531 5.938933 48 H 4.616663 3.535904 4.887652 3.292830 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445116 6.412513 0.000000 9 N 9.187340 11.286136 7.630624 0.000000 10 C 1.319266 1.359560 5.729234 9.974841 0.000000 11 C 2.202693 1.318435 5.644432 11.343528 2.086656 12 C 2.429664 3.600910 3.344642 10.006676 3.469312 13 C 3.282592 4.356157 2.974264 10.028023 4.252069 14 C 4.606273 5.853762 2.479594 10.053841 5.702871 15 C 5.699469 6.843737 3.168279 10.355955 6.710113 16 C 4.722614 6.413070 1.300666 8.886851 5.981878 17 C 6.062964 8.056212 2.307917 7.753812 7.380567 18 C 5.262733 7.371945 1.381134 6.861521 6.567226 19 C 8.257955 10.411322 6.490061 1.157518 9.128588 20 C 5.646154 7.875334 2.466388 5.387253 6.872069 21 C 6.556763 8.807331 3.730867 4.830889 7.746921 22 C 7.279040 9.533159 4.876362 3.507831 8.363896 23 C 7.197629 9.411603 5.083731 2.596176 8.185899 24 C 6.375843 8.542334 4.250995 3.510536 7.358340 25 C 5.544846 7.731841 2.869671 4.834194 6.657105 26 C 3.988896 4.265091 4.440785 11.390525 4.584008 27 C 4.333692 4.299247 5.228584 11.614024 4.653606 28 C 5.404180 4.840017 6.577390 12.945498 5.479053 29 C 6.098801 5.321203 7.231384 14.002411 6.168821 30 C 5.859209 5.289533 6.687668 13.825580 6.115622 31 C 4.871774 4.781381 5.350092 12.581154 5.372561 32 H 2.098721 2.151035 6.354866 9.693647 1.080432 33 H 3.230820 2.148826 6.125859 12.279314 3.148068 34 H 3.145738 4.894217 2.016433 8.195086 4.254642 35 H 5.106460 6.114421 3.321551 10.946519 6.145307 36 H 6.938795 8.956982 3.349986 7.703599 8.245707 37 H 6.922203 9.127489 4.066649 5.637191 8.139914 38 H 8.110605 10.349060 5.836239 3.483979 9.167644 39 H 6.634386 8.688215 4.894492 3.489082 7.492688 40 H 5.128728 7.204224 2.519698 5.651248 6.210614 41 H 4.121993 4.353683 4.999510 10.842400 4.442593 42 H 7.036563 6.029475 8.306983 15.014315 6.979279 43 H 6.656185 5.978984 7.432214 14.713287 6.893951 44 H 3.259953 3.978602 4.038760 10.910588 4.128325 45 H 2.506881 4.192597 2.724904 9.139389 3.744306 46 H 5.565105 6.844480 2.972841 9.620322 6.558384 47 H 6.612049 7.847644 3.467772 10.532174 7.686547 48 H 6.028859 6.828323 4.173118 11.315509 6.889994 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757847 2.549512 1.560284 0.000000 15 C 5.823321 3.914570 2.549920 1.534528 0.000000 16 C 5.431432 2.956388 2.519683 1.506435 2.483362 17 C 7.213060 4.762402 4.813714 3.913962 4.678820 18 C 6.666184 4.352934 4.273117 3.670948 4.347259 19 C 10.383292 8.933425 8.947530 8.927207 9.260055 20 C 7.384681 5.330354 5.292968 4.938428 5.479196 21 C 8.371003 6.359993 6.527514 6.144264 6.769308 22 C 9.254001 7.440820 7.598716 7.344157 7.883426 23 C 9.254789 7.635180 7.637345 7.540661 7.923011 24 C 8.372392 6.804385 6.617736 6.603144 6.862484 25 C 7.391624 5.607103 5.360135 5.240017 5.551705 26 C 3.205163 2.505047 1.524031 2.531403 3.009775 27 C 3.568172 3.563118 2.535887 3.625759 3.681615 28 C 4.203039 4.693195 3.806574 4.771997 4.693535 29 C 4.523693 5.048763 4.346820 5.122780 5.147426 30 C 4.237498 4.365210 3.842853 4.415302 4.688998 31 C 3.584150 3.090219 2.554047 3.111838 3.649198 32 H 3.129567 4.454426 5.178358 6.606808 7.553484 33 H 1.081597 2.861585 3.525865 4.817418 5.837188 34 H 4.281836 2.622217 1.931533 2.536920 3.106726 35 H 4.895392 2.768315 2.165949 1.093334 2.160867 36 H 8.138443 5.720345 5.872007 4.950008 5.679407 37 H 8.606608 6.502837 6.806552 6.303110 7.046351 38 H 10.092310 8.299540 8.558217 8.276057 8.865640 39 H 8.626614 7.271525 6.969358 7.084826 7.205637 40 H 6.838700 5.127677 4.648729 4.614747 4.772536 41 H 3.859468 3.810868 2.736482 3.877215 3.825180 42 H 5.346912 6.093337 5.429672 6.175238 6.117889 43 H 4.902182 5.042143 4.687620 5.084947 5.405950 44 H 2.748665 1.091606 2.187454 2.818661 4.240887 45 H 3.314489 1.091668 2.179275 2.761070 4.184079 46 H 5.981084 4.192752 2.765395 2.163005 1.091741 47 H 6.787350 4.713555 3.502545 2.171211 1.092239 48 H 5.787571 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026317 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154519 3.757124 2.486618 3.724069 1.399826 26 C 3.861387 6.237266 5.764050 10.336354 6.786028 27 C 4.890335 7.259063 6.597024 10.623142 7.434020 28 C 6.140719 8.543339 7.946924 11.972656 8.815746 29 C 6.575366 8.973367 8.566075 12.990136 9.583938 30 C 5.852803 8.173539 7.947322 12.764379 9.096518 31 C 4.503732 6.807725 6.584547 11.501022 7.754054 32 H 6.771829 7.995985 7.091440 8.940709 7.186815 33 H 5.693863 7.604670 7.196166 11.288459 8.065650 34 H 2.522476 4.278917 3.262421 7.142195 3.856186 35 H 2.120273 4.255641 4.327230 9.806261 5.702961 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737933 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184731 5.877933 4.636271 2.673106 3.405342 40 H 3.772836 4.023319 2.683259 4.600322 2.149140 41 H 4.929959 7.191077 6.352623 9.895163 7.004764 42 H 7.641057 10.040345 9.644634 14.016558 10.657955 43 H 6.484416 8.709540 8.627262 13.634113 9.850253 44 H 3.351604 5.078088 4.946090 9.821001 6.065584 45 H 2.564224 3.917445 3.498404 8.054316 4.423342 46 H 2.756047 4.794581 4.179184 8.561090 5.074703 47 H 2.696661 4.495629 4.398062 9.428275 5.583268 48 H 3.437404 5.712072 5.401924 10.235676 6.524945 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043165 9.094186 9.062687 7.972187 6.755467 27 C 8.751704 9.673146 9.446134 8.242716 7.147616 28 C 10.133501 11.059485 10.815947 9.594853 8.519484 29 C 10.860037 11.885013 11.770828 10.608559 9.453297 30 C 10.304274 11.426031 11.472670 10.406428 9.166404 31 C 8.939914 10.082324 10.183434 9.165275 7.896530 32 H 7.977257 8.427353 8.140740 7.360377 6.849403 33 H 9.076997 10.046675 10.108113 9.211328 8.149013 34 H 5.175500 6.058438 5.889985 4.774811 3.598514 35 H 6.796188 8.068382 8.396182 7.547221 6.170879 36 H 2.926055 4.245387 5.259626 5.274996 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344024 9.150904 8.790040 7.531585 6.537541 42 H 11.939717 12.955287 12.815462 11.634115 10.498758 43 H 11.007175 12.180938 12.313817 11.297220 10.025328 44 H 7.008916 8.169839 8.492960 7.737012 6.502734 45 H 5.355590 6.449351 6.740541 6.029454 4.845758 46 H 6.432125 7.417491 7.287099 6.130081 4.898543 47 H 6.784369 7.936838 8.077404 7.109316 5.797378 48 H 7.829513 8.930530 8.921472 7.809949 6.527713 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555776 5.486439 6.282393 7.062429 7.116608 33 H 3.026007 3.484107 3.852047 3.854823 3.435913 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062167 36 H 7.288104 8.332772 9.610356 10.006589 9.160143 37 H 8.325699 9.172532 10.535563 11.145378 10.466054 38 H 10.066712 10.690402 12.076599 12.870374 12.364810 39 H 8.213290 8.302468 9.607628 10.716244 10.653854 40 H 5.948228 6.225161 7.577987 8.564203 8.370349 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949040 4.018686 45 H 3.456499 4.470858 5.686998 6.109058 5.412055 46 H 3.350399 3.701925 4.812327 5.528514 5.299705 47 H 4.010669 4.736859 5.666155 6.000054 5.444447 48 H 2.669737 3.181402 3.947202 4.292496 3.923319 31 32 33 34 35 31 C 0.000000 32 H 6.411547 0.000000 33 H 2.987869 4.162497 0.000000 34 H 4.436404 4.881011 4.865394 0.000000 35 H 2.792148 7.124610 4.746486 3.537607 0.000000 36 H 7.798880 8.815333 8.533824 5.318127 5.198802 37 H 9.084046 8.440385 9.244473 5.702672 6.800877 38 H 11.008031 9.191795 10.887736 7.081058 8.937805 39 H 9.484291 7.399927 9.493983 5.053169 8.091923 40 H 7.156023 6.464237 7.559724 2.810608 5.629113 41 H 3.371464 5.128763 4.055757 3.180202 4.515089 42 H 3.388367 7.825374 4.616156 6.935453 6.025879 43 H 2.133800 7.914558 3.969325 6.558044 4.529358 44 H 2.787701 5.163008 2.714198 3.617903 2.592946 45 H 4.094693 4.590168 3.807013 2.510082 3.091215 46 H 4.293683 7.291118 6.156099 2.657900 3.062331 47 H 4.447391 8.528199 6.766036 3.933987 2.517888 48 H 3.119817 7.773034 5.643907 3.751421 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309964 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289125 4.958116 4.298251 0.000000 40 H 4.746979 4.295629 4.958571 2.481846 0.000000 41 H 8.267796 8.877819 10.191179 7.486507 5.567706 42 H 11.068911 12.228514 13.944782 11.703271 9.590515 43 H 9.643805 11.082715 13.086143 11.599323 9.274023 44 H 5.965984 7.004331 8.971556 8.267272 6.075423 45 H 4.824969 5.459914 7.269930 6.604408 4.538231 46 H 5.807196 6.867844 8.445863 6.358107 4.011325 47 H 5.388601 6.974385 8.872154 7.525450 5.128680 48 H 6.710527 8.108405 9.923088 8.076545 5.683601 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945763 4.491573 0.000000 45 H 4.550930 7.164021 6.059297 1.779292 0.000000 46 H 3.530801 6.493100 6.136213 4.755739 4.369446 47 H 4.902373 6.922403 6.029081 4.927151 4.844574 48 H 3.520052 5.196627 4.635348 4.446889 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367501 0.0722976 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1214656781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000026 0.000013 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3227 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000004333 -0.000002109 2 9 -0.000001180 -0.000001841 -0.000000531 3 9 0.000001962 0.000004352 0.000001538 4 8 0.000000745 0.000001281 0.000000399 5 7 -0.000002799 0.000001033 0.000001528 6 7 -0.000003071 0.000002049 0.000001833 7 7 -0.000003982 0.000003198 0.000002880 8 7 0.000000793 -0.000001271 -0.000000861 9 7 0.000001219 0.000001588 0.000000396 10 6 -0.000003779 0.000003215 0.000002745 11 6 -0.000003545 0.000001800 0.000001987 12 6 -0.000001947 -0.000000318 0.000000449 13 6 -0.000000033 0.000000003 0.000000006 14 6 0.000000900 -0.000001528 -0.000001069 15 6 0.000002875 -0.000001169 -0.000001457 16 6 0.000000671 -0.000002269 -0.000001236 17 6 -0.000000017 -0.000003944 -0.000001936 18 6 0.000000451 -0.000002226 -0.000001337 19 6 0.000000993 0.000000942 0.000000037 20 6 0.000000563 -0.000001450 -0.000000871 21 6 -0.000000169 -0.000002257 -0.000001007 22 6 0.000000055 -0.000001516 -0.000000751 23 6 0.000000946 0.000000103 -0.000000201 24 6 0.000001661 0.000000932 0.000000043 25 6 0.000001511 0.000000142 -0.000000410 26 6 0.000000209 0.000000656 0.000000272 27 6 0.000001051 0.000002231 0.000000766 28 6 0.000001192 0.000002825 0.000001000 29 6 0.000000579 0.000001865 0.000000753 30 6 -0.000000198 0.000000274 0.000000197 31 6 -0.000000392 -0.000000276 -0.000000053 32 1 -0.000004081 0.000004212 0.000003331 33 1 -0.000003541 0.000001348 0.000001694 34 1 0.000000692 0.000000842 0.000000215 35 1 0.000000314 -0.000002472 -0.000001329 36 1 -0.000000267 -0.000004895 -0.000002327 37 1 -0.000000905 -0.000003469 -0.000001432 38 1 -0.000000594 -0.000002092 -0.000000863 39 1 0.000002336 0.000002190 0.000000331 40 1 0.000002059 0.000000783 -0.000000263 41 1 0.000001516 0.000003023 0.000001032 42 1 0.000000737 0.000002362 0.000000941 43 1 -0.000000715 -0.000000531 -0.000000033 44 1 -0.000002638 -0.000001269 0.000000175 45 1 -0.000002202 -0.000000878 0.000000256 46 1 0.000003454 -0.000000208 -0.000001168 47 1 0.000003510 -0.000002271 -0.000002205 48 1 0.000003121 -0.000000767 -0.000001355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004895 RMS 0.000001852 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 0.000000044 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 19 84 DE= -4.09D-12 DEPred=-5.92D-11 R= 6.92D-02 Trust test= 6.92D-02 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00175 0.00277 0.00355 0.00393 0.00702 Eigenvalues --- 0.00987 0.01027 0.01176 0.01337 0.01614 Eigenvalues --- 0.01673 0.01814 0.01918 0.02096 0.02103 Eigenvalues --- 0.02152 0.02161 0.02188 0.02193 0.02202 Eigenvalues --- 0.02211 0.02216 0.02227 0.02234 0.02240 Eigenvalues --- 0.02250 0.02266 0.02269 0.02301 0.02440 Eigenvalues --- 0.02487 0.02733 0.03302 0.03721 0.04516 Eigenvalues --- 0.04973 0.05074 0.05413 0.05551 0.05665 Eigenvalues --- 0.05693 0.05909 0.06527 0.06849 0.07491 Eigenvalues --- 0.08085 0.08254 0.08576 0.09439 0.12751 Eigenvalues --- 0.15084 0.15238 0.15869 0.15939 0.15983 Eigenvalues --- 0.15998 0.15999 0.16001 0.16004 0.16011 Eigenvalues --- 0.16019 0.16037 0.16127 0.16739 0.17536 Eigenvalues --- 0.18862 0.19776 0.21541 0.21977 0.22021 Eigenvalues --- 0.22898 0.22921 0.23299 0.23716 0.24143 Eigenvalues --- 0.24575 0.24661 0.24754 0.24952 0.24992 Eigenvalues --- 0.25120 0.25467 0.25932 0.26432 0.27873 Eigenvalues --- 0.29196 0.29391 0.29505 0.30553 0.31959 Eigenvalues --- 0.33308 0.33595 0.34235 0.34518 0.34598 Eigenvalues --- 0.34672 0.34730 0.34996 0.35392 0.35477 Eigenvalues --- 0.35500 0.35514 0.35544 0.35587 0.35689 Eigenvalues --- 0.35802 0.35921 0.36243 0.36467 0.37518 Eigenvalues --- 0.38557 0.38939 0.40265 0.42450 0.42539 Eigenvalues --- 0.43034 0.43712 0.45803 0.46093 0.46481 Eigenvalues --- 0.46865 0.46995 0.47121 0.47373 0.47817 Eigenvalues --- 0.48062 0.48576 0.50263 0.50515 0.52512 Eigenvalues --- 0.53132 0.53941 0.54328 0.56693 0.60079 Eigenvalues --- 0.64775 0.68638 1.29760 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.58435058D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72774 0.27226 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 -0.00000 0.00000 0.00000 2.56010 R4 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 0.00000 -0.00000 2.54709 R8 2.54505 0.00000 -0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 -0.00000 0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58296 0.00000 -0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 -0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00000 -0.00031 D98 -3.13493 -0.00000 -0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D100 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 -0.00000 0.00000 -0.00000 -0.00000 -3.10764 D102 0.02451 0.00000 0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 -0.00000 0.00000 -0.00000 -0.02332 D106 3.10529 -0.00000 -0.00000 0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 -0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.296720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963340 7.934016 6.651645 2 9 0 -2.033487 10.791882 2.892931 3 9 0 2.330443 9.570822 -0.073268 4 8 0 1.107544 8.410842 4.416129 5 7 0 1.139977 11.152635 5.064388 6 7 0 2.168734 10.875935 5.890119 7 7 0 2.738513 12.508557 4.434594 8 7 0 -0.478880 7.355810 6.488331 9 7 0 3.707001 4.241650 12.056708 10 6 0 3.100270 11.713545 5.476462 11 6 0 1.500061 12.121407 4.200878 12 6 0 -0.086706 10.387085 5.130327 13 6 0 -0.047048 9.169790 4.171171 14 6 0 -1.327767 8.298333 4.357737 15 6 0 -1.293595 7.068911 3.440061 16 6 0 -1.457883 7.852548 5.790808 17 6 0 -2.195266 7.250153 8.027596 18 6 0 -0.874472 7.014124 7.766724 19 6 0 2.936074 4.713972 11.333914 20 6 0 0.108863 6.431824 8.698280 21 6 0 -0.140701 6.388303 10.075660 22 6 0 0.780890 5.823548 10.942998 23 6 0 1.975855 5.299540 10.436791 24 6 0 2.241271 5.346952 9.064417 25 6 0 1.310555 5.910767 8.204368 26 6 0 0.048638 9.668730 2.734308 27 6 0 1.163742 9.371498 1.952156 28 6 0 1.248243 9.869673 0.660845 29 6 0 0.260979 10.664939 0.101221 30 6 0 -0.856145 10.968309 0.872958 31 6 0 -0.940071 10.468418 2.161387 32 1 0 4.072567 11.757397 5.945557 33 1 0 0.833750 12.504642 3.439949 34 1 0 1.010900 8.011562 5.298145 35 1 0 -2.196965 8.913803 4.110613 36 1 0 -2.752087 7.042123 8.928933 37 1 0 -1.053364 6.815310 10.477749 38 1 0 0.587752 5.792825 12.009296 39 1 0 3.170487 4.941015 8.680803 40 1 0 1.505581 5.945967 7.138817 41 1 0 1.961108 8.762113 2.357488 42 1 0 0.371491 11.034063 -0.911215 43 1 0 -1.661411 11.585855 0.492822 44 1 0 -0.929927 11.037471 4.890370 45 1 0 -0.180562 10.044678 6.162649 46 1 0 -0.400345 6.477146 3.649387 47 1 0 -2.176658 6.447439 3.604255 48 1 0 -1.273971 7.375083 2.391698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812479 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668724 4.225583 4.795386 0.000000 5 N 5.451248 3.862155 5.505893 2.817573 0.000000 6 N 5.964310 5.162253 6.106673 3.061936 1.347863 7 N 7.638905 5.300535 5.396075 4.410404 2.188717 8 N 2.556078 5.210594 7.473496 2.814933 4.366256 9 N 9.345680 12.642529 13.320334 9.083930 10.160899 10 C 7.241082 5.820615 5.998617 4.000389 2.080186 11 C 6.592606 3.995538 5.046122 3.737471 1.346784 12 C 4.075166 2.993285 5.795369 2.416991 1.447469 13 C 4.023015 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885197 2.438608 3.838770 15 C 3.721656 3.835010 5.633533 2.918725 5.023696 16 C 1.736111 4.167576 7.189664 2.963586 4.262292 17 C 1.717803 6.239775 9.565121 5.029756 5.927378 18 C 2.540270 6.274442 8.847240 4.135903 5.337405 19 C 8.191179 11.527693 12.412879 8.053950 9.164567 20 C 3.985440 7.569799 9.577515 4.821897 6.046026 21 C 4.698979 8.635146 10.919511 6.138328 7.032201 22 C 6.073635 9.869581 11.738879 7.028571 7.942680 23 C 6.757474 10.156302 11.350371 6.832462 7.988751 24 C 6.293040 9.274053 10.067091 5.681491 7.135758 25 C 4.977014 7.951054 9.107987 4.543384 6.112753 26 C 5.237058 2.371049 3.619214 2.352039 2.970230 27 C 6.417504 3.622820 2.345904 2.645218 3.585946 28 C 7.574555 4.074608 1.341414 4.031147 4.587909 29 C 7.795014 3.615845 2.347386 4.941261 5.063943 30 C 6.858603 2.344686 3.605920 4.790696 4.646135 31 C 5.538884 1.354749 4.061480 3.675623 3.636230 32 H 8.038706 6.894537 6.636442 4.725456 3.121263 33 H 6.754518 3.384350 4.815608 4.217474 2.135532 34 H 4.199114 4.773209 5.746700 0.972994 3.152403 35 H 2.829162 2.244249 6.199513 3.356499 4.130040 36 H 2.454820 7.142156 10.642652 6.093893 6.854136 37 H 4.420247 8.619932 11.417835 6.630119 7.275136 38 H 6.774908 10.722386 12.778833 8.048625 8.790009 39 H 7.120349 9.737220 9.938538 5.872212 7.468979 40 H 4.915377 7.350880 8.113824 3.694194 5.616611 41 H 6.586024 4.512588 2.588241 2.256095 3.703534 42 H 8.827697 4.507116 2.584710 5.983616 6.025982 43 H 7.277503 2.555261 4.507296 5.756749 5.379095 44 H 4.107103 2.295195 6.117089 3.357882 2.080395 45 H 3.526736 3.831801 6.739165 2.716425 2.043910 46 H 4.207726 4.675074 5.557535 2.569203 5.122013 47 H 3.480713 4.404618 6.602549 3.911531 5.938933 48 H 4.616657 3.535904 4.887651 3.292831 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445109 6.412507 0.000000 9 N 9.187319 11.286113 7.630624 0.000000 10 C 1.319266 1.359560 5.729227 9.974817 0.000000 11 C 2.202693 1.318435 5.644427 11.343510 2.086656 12 C 2.429664 3.600910 3.344637 10.006665 3.469312 13 C 3.282591 4.356157 2.974261 10.028018 4.252069 14 C 4.606273 5.853762 2.479594 10.053841 5.702871 15 C 5.699468 6.843737 3.168283 10.355963 6.710113 16 C 4.722614 6.413070 1.300666 8.886851 5.981878 17 C 6.062970 8.056218 2.307917 7.753812 7.380573 18 C 5.262730 7.371943 1.381134 6.861521 6.567224 19 C 8.257935 10.411301 6.490061 1.157518 9.128566 20 C 5.646146 7.875326 2.466388 5.387253 6.872060 21 C 6.556759 8.807327 3.730867 4.830888 7.746917 22 C 7.279032 9.533150 4.876362 3.507831 8.363886 23 C 7.197612 9.411586 5.083731 2.596175 8.185880 24 C 6.375821 8.542312 4.250995 3.510536 7.358316 25 C 5.544827 7.731823 2.869671 4.834194 6.657085 26 C 3.988896 4.265092 4.440783 11.390521 4.584009 27 C 4.333692 4.299249 5.228583 11.614020 4.653607 28 C 5.404181 4.840020 6.577389 12.945495 5.479054 29 C 6.098802 5.321205 7.231383 14.002407 6.168822 30 C 5.859209 5.289535 6.687667 13.825575 6.115623 31 C 4.871774 4.781382 5.350090 12.581149 5.372562 32 H 2.098721 2.151035 6.354859 9.693619 1.080432 33 H 3.230820 2.148826 6.125855 12.279297 3.148068 34 H 3.145734 4.894214 2.016431 8.195082 4.254638 35 H 5.106459 6.114422 3.321550 10.946518 6.145306 36 H 6.938803 8.956990 3.349986 7.703599 8.245715 37 H 6.922206 9.127492 4.066649 5.637191 8.139917 38 H 8.110600 10.349054 5.836239 3.483979 9.167638 39 H 6.634358 8.688186 4.894492 3.489082 7.492656 40 H 5.128704 7.204202 2.519698 5.651248 6.210588 41 H 4.121993 4.353684 4.999509 10.842398 4.442594 42 H 7.036564 6.029477 8.306982 15.014311 6.979280 43 H 6.656186 5.978986 7.432212 14.713282 6.893952 44 H 3.259953 3.978602 4.038756 10.910577 4.128325 45 H 2.506881 4.192597 2.724898 9.139377 3.744306 46 H 5.565104 6.844479 2.972846 9.620332 6.558383 47 H 6.612048 7.847644 3.467777 10.532185 7.686547 48 H 6.028858 6.828324 4.173121 11.315516 6.889994 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757847 2.549512 1.560284 0.000000 15 C 5.823322 3.914570 2.549920 1.534528 0.000000 16 C 5.431433 2.956389 2.519683 1.506435 2.483362 17 C 7.213066 4.762408 4.813716 3.913962 4.678817 18 C 6.666183 4.352933 4.273117 3.670948 4.347261 19 C 10.383275 8.933414 8.947526 8.927207 9.260062 20 C 7.384674 5.330350 5.292966 4.938429 5.479200 21 C 8.371000 6.359991 6.527514 6.144264 6.769311 22 C 9.253994 7.440815 7.598714 7.344158 7.883430 23 C 9.254775 7.635171 7.637341 7.540662 7.923018 24 C 8.372374 6.804373 6.617731 6.603145 6.862493 25 C 7.391609 5.607092 5.360130 5.240017 5.551713 26 C 3.205164 2.505047 1.524031 2.531403 3.009774 27 C 3.568173 3.563118 2.535887 3.625758 3.681613 28 C 4.203041 4.693195 3.806574 4.771997 4.693534 29 C 4.523695 5.048763 4.346820 5.122780 5.147425 30 C 4.237499 4.365209 3.842853 4.415302 4.688997 31 C 3.584151 3.090219 2.554047 3.111838 3.649197 32 H 3.129567 4.454426 5.178357 6.606807 7.553483 33 H 1.081597 2.861585 3.525866 4.817419 5.837189 34 H 4.281833 2.622215 1.931532 2.536921 3.106729 35 H 4.895392 2.768315 2.165949 1.093334 2.160867 36 H 8.138451 5.720352 5.872010 4.950008 5.679404 37 H 8.606610 6.502839 6.806554 6.303110 7.046352 38 H 10.092306 8.299537 8.558216 8.276057 8.865644 39 H 8.626591 7.271511 6.969351 7.084827 7.205647 40 H 6.838682 5.127664 4.648722 4.614747 4.772545 41 H 3.859469 3.810868 2.736482 3.877214 3.825179 42 H 5.346914 6.093337 5.429672 6.175237 6.117888 43 H 4.902183 5.042142 4.687620 5.084947 5.405950 44 H 2.748664 1.091606 2.187454 2.818662 4.240887 45 H 3.314489 1.091668 2.179275 2.761070 4.184079 46 H 5.981084 4.192753 2.765394 2.163005 1.091741 47 H 6.787351 4.713555 3.502545 2.171211 1.092239 48 H 5.787571 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502251 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791083 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724068 1.399826 26 C 3.861387 6.237268 5.764050 10.336350 6.786026 27 C 4.890335 7.259064 6.597024 10.623139 7.434019 28 C 6.140719 8.543340 7.946924 11.972653 8.815745 29 C 6.575366 8.973368 8.566075 12.990132 9.583937 30 C 5.852803 8.173541 7.947322 12.764374 9.096517 31 C 4.503732 6.807728 6.584547 11.501017 7.754053 32 H 6.771829 7.995990 7.091437 8.940684 7.186805 33 H 5.693865 7.604676 7.196165 11.288444 8.065645 34 H 2.522477 4.278919 3.262421 7.142191 3.856185 35 H 2.120273 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737933 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184731 5.877934 4.636271 2.673106 3.405342 40 H 3.772837 4.023320 2.683259 4.600321 2.149140 41 H 4.929958 7.191077 6.352622 9.895161 7.004763 42 H 7.641057 10.040346 9.644634 14.016555 10.657954 43 H 6.484417 8.709542 8.627262 13.634108 9.850251 44 H 3.351606 5.078095 4.946091 9.820991 6.065580 45 H 2.564224 3.917452 3.498403 8.054305 4.423337 46 H 2.756047 4.794579 4.179187 8.561099 5.074709 47 H 2.696661 4.495624 4.398064 9.428285 5.583274 48 H 3.437404 5.712070 5.401926 10.235684 6.524949 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043165 9.094185 9.062684 7.972182 6.755463 27 C 8.751705 9.673146 9.446132 8.242712 7.147612 28 C 10.133501 11.059485 10.815945 9.594850 8.519481 29 C 10.860037 11.885012 11.770826 10.608555 9.453294 30 C 10.304273 11.426030 11.472667 10.406424 9.166400 31 C 8.939914 10.082322 10.183430 9.165271 7.896526 32 H 7.977252 8.427343 8.140719 7.360349 6.849380 33 H 9.076994 10.046669 10.108101 9.211313 8.149001 34 H 5.175500 6.058438 5.889982 4.774806 3.598508 35 H 6.796187 8.068381 8.396181 7.547221 6.170879 36 H 2.926055 4.245387 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344025 9.150904 8.790038 7.531581 6.537537 42 H 11.939718 12.955286 12.815459 11.634112 10.498755 43 H 11.007175 12.180935 12.313813 11.297216 10.025325 44 H 7.008914 8.169835 8.492951 7.737001 6.502725 45 H 5.355588 6.449346 6.740532 6.029442 4.845747 46 H 6.432129 7.417497 7.287108 6.130092 4.898552 47 H 6.784372 7.936843 8.077412 7.109328 5.797388 48 H 7.829516 8.930535 8.921479 7.809957 6.527720 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555777 5.486440 6.282395 7.062431 7.116609 33 H 3.026008 3.484109 3.852049 3.854825 3.435915 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288107 8.332774 9.610357 10.006591 9.160146 37 H 8.325700 9.172534 10.535565 11.145379 10.466055 38 H 10.066711 10.690403 12.076600 12.870374 12.364809 39 H 8.213284 8.302463 9.607623 10.716239 10.653848 40 H 5.948222 6.225156 7.577982 8.564198 8.370344 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973917 4.898679 4.949039 4.018685 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350398 3.701923 4.812325 5.528512 5.299703 47 H 4.010669 4.736858 5.666154 6.000053 5.444447 48 H 2.669737 3.181401 3.947201 4.292495 3.923318 31 32 33 34 35 31 C 0.000000 32 H 6.411548 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.881006 4.865392 0.000000 35 H 2.792149 7.124610 4.746488 3.537608 0.000000 36 H 7.798883 8.815341 8.533832 5.318129 5.198803 37 H 9.084047 8.440388 9.244475 5.702675 6.800876 38 H 11.008030 9.191788 10.887732 7.081058 8.937804 39 H 9.484285 7.399890 9.493963 5.053162 8.091923 40 H 7.156018 6.464209 7.559709 2.810599 5.629113 41 H 3.371464 5.128764 4.055759 3.180202 4.515089 42 H 3.388367 7.825375 4.616158 6.935453 6.025880 43 H 2.133800 7.914559 3.969327 6.558044 4.529359 44 H 2.787700 5.163008 2.714197 3.617902 2.592946 45 H 4.094692 4.590168 3.807013 2.510081 3.091214 46 H 4.293681 7.291117 6.156099 2.657903 3.062331 47 H 4.447391 8.528198 6.766037 3.933989 2.517889 48 H 3.119817 7.773034 5.643908 3.751424 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309964 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289125 4.958116 4.298251 0.000000 40 H 4.746979 4.295629 4.958571 2.481846 0.000000 41 H 8.267796 8.877822 10.191181 7.486501 5.567700 42 H 11.068913 12.228515 13.944782 11.703266 9.590511 43 H 9.643808 11.082715 13.086141 11.599318 9.274019 44 H 5.965993 7.004333 8.971553 8.267258 6.075412 45 H 4.824977 5.459916 7.269927 6.604393 4.538217 46 H 5.807193 6.867846 8.445869 6.358120 4.011337 47 H 5.388595 6.974384 8.872158 7.525464 5.128693 48 H 6.710524 8.108405 9.923091 8.076555 5.683610 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945762 4.491572 0.000000 45 H 4.550930 7.164021 6.059296 1.779292 0.000000 46 H 3.530799 6.493098 6.136212 4.755740 4.369447 47 H 4.902372 6.922402 6.029080 4.927152 4.844574 48 H 3.520051 5.196625 4.635347 4.446889 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722977 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216225872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000008 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1357. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1357. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000022 -0.000004261 -0.000002114 2 9 -0.000001185 -0.000001850 -0.000000558 3 9 0.000001981 0.000004362 0.000001533 4 8 0.000000749 0.000001295 0.000000393 5 7 -0.000002839 0.000001059 0.000001416 6 7 -0.000003034 0.000002026 0.000001891 7 7 -0.000004055 0.000003190 0.000002837 8 7 0.000000749 -0.000001389 -0.000000833 9 7 0.000001203 0.000001539 0.000000381 10 6 -0.000003754 0.000003254 0.000002791 11 6 -0.000003515 0.000001813 0.000001997 12 6 -0.000002004 -0.000000387 0.000000440 13 6 -0.000000007 0.000000044 0.000000010 14 6 0.000000891 -0.000001584 -0.000001060 15 6 0.000002888 -0.000001171 -0.000001467 16 6 0.000000609 -0.000002241 -0.000001267 17 6 0.000000062 -0.000003890 -0.000001932 18 6 0.000000472 -0.000002266 -0.000001267 19 6 0.000001231 0.000000840 0.000000268 20 6 0.000000592 -0.000001437 -0.000000893 21 6 -0.000000174 -0.000002208 -0.000001135 22 6 -0.000000104 -0.000001409 -0.000000689 23 6 0.000000861 0.000000138 -0.000000272 24 6 0.000001650 0.000000919 -0.000000182 25 6 0.000001402 0.000000184 -0.000000392 26 6 0.000000232 0.000000649 0.000000263 27 6 0.000001052 0.000002259 0.000000776 28 6 0.000001179 0.000002822 0.000001041 29 6 0.000000584 0.000001860 0.000000731 30 6 -0.000000219 0.000000264 0.000000191 31 6 -0.000000387 -0.000000286 -0.000000017 32 1 -0.000004074 0.000004220 0.000003337 33 1 -0.000003508 0.000001314 0.000001727 34 1 0.000000680 0.000000860 0.000000208 35 1 0.000000317 -0.000002474 -0.000001324 36 1 -0.000000263 -0.000004876 -0.000002327 37 1 -0.000000876 -0.000003452 -0.000001421 38 1 -0.000000569 -0.000002087 -0.000000813 39 1 0.000002363 0.000002127 0.000000337 40 1 0.000002053 0.000000749 -0.000000239 41 1 0.000001519 0.000003046 0.000001030 42 1 0.000000733 0.000002360 0.000000937 43 1 -0.000000725 -0.000000543 -0.000000045 44 1 -0.000002624 -0.000001273 0.000000180 45 1 -0.000002183 -0.000000857 0.000000257 46 1 0.000003445 -0.000000203 -0.000001173 47 1 0.000003504 -0.000002275 -0.000002205 48 1 0.000003122 -0.000000772 -0.000001348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004876 RMS 0.000001850 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 0.000000036 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 19 85 DE= -1.41D-11 DEPred=-7.30D-12 R= 1.93D+00 Trust test= 1.93D+00 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00246 0.00343 0.00399 0.00690 Eigenvalues --- 0.00857 0.01000 0.01160 0.01331 0.01613 Eigenvalues --- 0.01692 0.01814 0.01927 0.02098 0.02104 Eigenvalues --- 0.02152 0.02161 0.02188 0.02196 0.02203 Eigenvalues --- 0.02211 0.02216 0.02230 0.02234 0.02243 Eigenvalues --- 0.02248 0.02265 0.02270 0.02300 0.02446 Eigenvalues --- 0.02488 0.02771 0.03298 0.03692 0.04559 Eigenvalues --- 0.04983 0.05088 0.05430 0.05551 0.05659 Eigenvalues --- 0.05676 0.05887 0.06541 0.06953 0.07327 Eigenvalues --- 0.08137 0.08256 0.08581 0.09547 0.12759 Eigenvalues --- 0.14710 0.15395 0.15854 0.15949 0.15984 Eigenvalues --- 0.15998 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.16023 0.16043 0.16148 0.16804 0.17488 Eigenvalues --- 0.18870 0.19823 0.21490 0.21962 0.22024 Eigenvalues --- 0.22835 0.22921 0.23311 0.23734 0.24206 Eigenvalues --- 0.24595 0.24662 0.24846 0.24954 0.24991 Eigenvalues --- 0.25118 0.25515 0.25956 0.26494 0.27815 Eigenvalues --- 0.29212 0.29466 0.29521 0.30510 0.31913 Eigenvalues --- 0.33273 0.33776 0.34131 0.34558 0.34582 Eigenvalues --- 0.34681 0.34733 0.35004 0.35397 0.35485 Eigenvalues --- 0.35507 0.35533 0.35545 0.35585 0.35688 Eigenvalues --- 0.35801 0.35913 0.36209 0.36439 0.37779 Eigenvalues --- 0.38813 0.39032 0.40340 0.42489 0.42546 Eigenvalues --- 0.43040 0.43606 0.45804 0.45984 0.46501 Eigenvalues --- 0.46907 0.47052 0.47242 0.47547 0.47839 Eigenvalues --- 0.48056 0.49176 0.50274 0.50563 0.52443 Eigenvalues --- 0.53094 0.53986 0.54325 0.56673 0.60025 Eigenvalues --- 0.64772 0.68096 1.29863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.90712999D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57243 0.42757 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 -0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 -0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 -0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 -0.00000 0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 -0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 -0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 -0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 0.00000 -0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 -0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 0.00000 1.92699 A13 2.14270 -0.00000 -0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 -0.00000 0.00000 0.00000 2.21347 A15 1.94489 0.00000 -0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 -0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85649 -0.00000 -0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 -0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 0.00000 -0.00000 0.00000 0.00000 1.93096 A23 1.86501 -0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 -0.00000 -0.00000 0.00000 -0.00000 1.92153 A25 1.90483 0.00000 0.00000 -0.00000 0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 -0.00000 -0.00000 0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 -0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 -0.00000 -0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 0.00000 -0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 -0.00000 -0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 -0.00000 -0.00000 0.00000 0.00000 1.89784 A38 1.89472 -0.00000 0.00000 -0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 -0.00000 0.00000 2.13259 A41 2.16297 -0.00000 -0.00000 0.00000 -0.00000 2.16297 A42 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 -0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 -0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 0.00000 -0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 0.00000 0.00000 0.00000 0.00000 2.10562 A52 2.09693 -0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 -0.00000 -0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 -0.00000 0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.766764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963338 7.934022 6.651648 2 9 0 -2.033489 10.791879 2.892928 3 9 0 2.330446 9.570823 -0.073266 4 8 0 1.107544 8.410846 4.416131 5 7 0 1.139974 11.152638 5.064387 6 7 0 2.168730 10.875941 5.890122 7 7 0 2.738511 12.508558 4.434593 8 7 0 -0.478879 7.355810 6.488331 9 7 0 3.706999 4.241640 12.056705 10 6 0 3.100266 11.713550 5.476465 11 6 0 1.500061 12.121407 4.200875 12 6 0 -0.086709 10.387088 5.130326 13 6 0 -0.047048 9.169791 4.171171 14 6 0 -1.327767 8.298333 4.357738 15 6 0 -1.293593 7.068910 3.440063 16 6 0 -1.457881 7.852549 5.790809 17 6 0 -2.195264 7.250159 8.027598 18 6 0 -0.874470 7.014126 7.766725 19 6 0 2.936073 4.713965 11.333912 20 6 0 0.108864 6.431824 8.698281 21 6 0 -0.140699 6.388303 10.075661 22 6 0 0.780892 5.823546 10.942998 23 6 0 1.975855 5.299535 10.436790 24 6 0 2.241270 5.346946 9.064416 25 6 0 1.310554 5.910765 8.204368 26 6 0 0.048638 9.668730 2.734308 27 6 0 1.163743 9.371499 1.952157 28 6 0 1.248244 9.869673 0.660845 29 6 0 0.260980 10.664937 0.101219 30 6 0 -0.856146 10.968305 0.872955 31 6 0 -0.940072 10.468416 2.161385 32 1 0 4.072562 11.757404 5.945562 33 1 0 0.833752 12.504639 3.439943 34 1 0 1.010900 8.011565 5.298146 35 1 0 -2.196965 8.913802 4.110613 36 1 0 -2.752084 7.042131 8.928936 37 1 0 -1.053361 6.815313 10.477750 38 1 0 0.587754 5.792823 12.009296 39 1 0 3.170484 4.941008 8.680801 40 1 0 1.505580 5.945964 7.138816 41 1 0 1.961110 8.762116 2.357490 42 1 0 0.371491 11.034060 -0.911216 43 1 0 -1.661412 11.585850 0.492818 44 1 0 -0.929929 11.037473 4.890367 45 1 0 -0.180565 10.044681 6.162648 46 1 0 -0.400343 6.477147 3.649390 47 1 0 -2.176655 6.447438 3.604258 48 1 0 -1.273969 7.375081 2.391699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812477 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668723 4.225583 4.795386 0.000000 5 N 5.451243 3.862157 5.505892 2.817572 0.000000 6 N 5.964304 5.162255 6.106675 3.061937 1.347863 7 N 7.638900 5.300538 5.396073 4.410402 2.188717 8 N 2.556078 5.210595 7.473496 2.814934 4.366258 9 N 9.345680 12.642533 13.320334 9.083932 10.160907 10 C 7.241076 5.820617 5.998618 4.000389 2.080186 11 C 6.592602 3.995541 5.046118 3.737468 1.346784 12 C 4.075162 2.993286 5.795369 2.416991 1.447469 13 C 4.023013 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976824 5.885197 2.438608 3.838770 15 C 3.721659 3.835010 5.633534 2.918726 5.023695 16 C 1.736111 4.167577 7.189664 2.963586 4.262292 17 C 1.717803 6.239775 9.565121 5.029755 5.927375 18 C 2.540270 6.274443 8.847240 4.135902 5.337406 19 C 8.191179 11.527697 12.412879 8.053952 9.164574 20 C 3.985440 7.569800 9.577514 4.821898 6.046028 21 C 4.698979 8.635148 10.919510 6.138328 7.032203 22 C 6.073635 9.869584 11.738879 7.028571 7.942683 23 C 6.757474 10.156305 11.350371 6.832463 7.988756 24 C 6.293040 9.274056 10.067091 5.681493 7.135765 25 C 4.977014 7.951056 9.107987 4.543386 6.112758 26 C 5.237057 2.371049 3.619214 2.352039 2.970231 27 C 6.417504 3.622820 2.345904 2.645218 3.585945 28 C 7.574555 4.074608 1.341414 4.031147 4.587909 29 C 7.795013 3.615845 2.347386 4.941261 5.063943 30 C 6.858602 2.344686 3.605920 4.790696 4.646136 31 C 5.538883 1.354749 4.061481 3.675623 3.636231 32 H 8.038700 6.894539 6.636445 4.725457 3.121263 33 H 6.754515 3.384353 4.815600 4.217470 2.135532 34 H 4.199112 4.773209 5.746700 0.972994 3.152403 35 H 2.829161 2.244249 6.199514 3.356499 4.130040 36 H 2.454820 7.142155 10.642652 6.093892 6.854132 37 H 4.420247 8.619934 11.417834 6.630118 7.275136 38 H 6.774908 10.722389 12.778832 8.048625 8.790012 39 H 7.120349 9.737223 9.938538 5.872215 7.468987 40 H 4.915377 7.350882 8.113824 3.694197 5.616617 41 H 6.586024 4.512588 2.588241 2.256095 3.703532 42 H 8.827697 4.507116 2.584710 5.983616 6.025983 43 H 7.277502 2.555261 4.507296 5.756749 5.379097 44 H 4.107100 2.295196 6.117088 3.357882 2.080396 45 H 3.526731 3.831801 6.739164 2.716425 2.043910 46 H 4.207729 4.675074 5.557536 2.569203 5.122013 47 H 3.480717 4.404617 6.602551 3.911531 5.938933 48 H 4.616659 3.535902 4.887652 3.292831 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445111 6.412508 0.000000 9 N 9.187327 11.286120 7.630624 0.000000 10 C 1.319266 1.359560 5.729228 9.974825 0.000000 11 C 2.202693 1.318435 5.644428 11.343517 2.086656 12 C 2.429664 3.600910 3.344640 10.006672 3.469312 13 C 3.282592 4.356157 2.974263 10.028021 4.252069 14 C 4.606273 5.853761 2.479594 10.053841 5.702871 15 C 5.699470 6.843737 3.168281 10.355960 6.710113 16 C 4.722613 6.413069 1.300666 8.886851 5.981877 17 C 6.062965 8.056214 2.307917 7.753812 7.380568 18 C 5.262730 7.371942 1.381134 6.861521 6.567222 19 C 8.257943 10.411307 6.490062 1.157518 9.128573 20 C 5.646148 7.875328 2.466388 5.387253 6.872061 21 C 6.556759 8.807328 3.730867 4.830889 7.746917 22 C 7.279035 9.533153 4.876362 3.507831 8.363888 23 C 7.197618 9.411591 5.083731 2.596176 8.185886 24 C 6.375829 8.542318 4.250995 3.510536 7.358323 25 C 5.544833 7.731827 2.869671 4.834194 6.657090 26 C 3.988898 4.265092 4.440784 11.390523 4.584011 27 C 4.333695 4.299247 5.228583 11.614022 4.653609 28 C 5.404184 4.840019 6.577390 12.945496 5.479057 29 C 6.098805 5.321205 7.231383 14.002408 6.168825 30 C 5.859212 5.289537 6.687668 13.825577 6.115626 31 C 4.871776 4.781384 5.350091 12.581152 5.372564 32 H 2.098721 2.151035 6.354860 9.693628 1.080432 33 H 3.230820 2.148826 6.125856 12.279304 3.148068 34 H 3.145736 4.894213 2.016431 8.195084 4.254638 35 H 5.106459 6.114422 3.321551 10.946519 6.145307 36 H 6.938797 8.956985 3.349986 7.703599 8.245709 37 H 6.922204 9.127491 4.066649 5.637191 8.139915 38 H 8.110602 10.349057 5.836239 3.483979 9.167639 39 H 6.634368 8.688194 4.894492 3.489082 7.492665 40 H 5.128712 7.204207 2.519697 5.651248 6.210595 41 H 4.121996 4.353681 4.999509 10.842398 4.442594 42 H 7.036566 6.029478 8.306982 15.014313 6.979283 43 H 6.656188 5.978989 7.432213 14.713285 6.893956 44 H 3.259952 3.978602 4.038759 10.910585 4.128325 45 H 2.506880 4.192597 2.724902 9.139385 3.744305 46 H 5.565106 6.844477 2.972845 9.620328 6.558383 47 H 6.612049 7.847643 3.467775 10.532180 7.686547 48 H 6.028860 6.828323 4.173120 11.315513 6.889995 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332636 1.550278 0.000000 14 C 4.757847 2.549512 1.560284 0.000000 15 C 5.823320 3.914570 2.549920 1.534528 0.000000 16 C 5.431432 2.956389 2.519683 1.506435 2.483362 17 C 7.213064 4.762406 4.813715 3.913962 4.678818 18 C 6.666183 4.352934 4.273117 3.670948 4.347260 19 C 10.383282 8.933421 8.947528 8.927207 9.260059 20 C 7.384676 5.330353 5.292967 4.938429 5.479199 21 C 8.371002 6.359994 6.527515 6.144264 6.769309 22 C 9.253997 7.440819 7.598716 7.344158 7.883428 23 C 9.254780 7.635177 7.637343 7.540662 7.923015 24 C 8.372379 6.804379 6.617733 6.603145 6.862489 25 C 7.391613 5.607097 5.360132 5.240017 5.551710 26 C 3.205163 2.505047 1.524031 2.531403 3.009774 27 C 3.568170 3.563118 2.535887 3.625759 3.681614 28 C 4.203038 4.693195 3.806573 4.771997 4.693534 29 C 4.523694 5.048762 4.346820 5.122780 5.147425 30 C 4.237500 4.365210 3.842853 4.415302 4.688997 31 C 3.584152 3.090219 2.554047 3.111838 3.649197 32 H 3.129567 4.454426 5.178358 6.606808 7.553484 33 H 1.081597 2.861585 3.525863 4.817418 5.837186 34 H 4.281832 2.622216 1.931532 2.536920 3.106728 35 H 4.895393 2.768314 2.165949 1.093334 2.160867 36 H 8.138448 5.720350 5.872009 4.950008 5.679405 37 H 8.606611 6.502841 6.806554 6.303110 7.046351 38 H 10.092309 8.299541 8.558218 8.276058 8.865642 39 H 8.626597 7.271517 6.969354 7.084826 7.205643 40 H 6.838686 5.127670 4.648724 4.614747 4.772541 41 H 3.859465 3.810868 2.736482 3.877215 3.825180 42 H 5.346912 6.093337 5.429671 6.175238 6.117888 43 H 4.902185 5.042143 4.687620 5.084947 5.405949 44 H 2.748665 1.091606 2.187454 2.818662 4.240887 45 H 3.314490 1.091668 2.179275 2.761069 4.184078 46 H 5.981082 4.192753 2.765394 2.163005 1.091741 47 H 6.787350 4.713555 3.502545 2.171211 1.092239 48 H 5.787570 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610190 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757125 2.486618 3.724069 1.399826 26 C 3.861387 6.237267 5.764050 10.336352 6.786027 27 C 4.890335 7.259063 6.597024 10.623140 7.434019 28 C 6.140719 8.543340 7.946924 11.972654 8.815745 29 C 6.575366 8.973368 8.566075 12.990134 9.583937 30 C 5.852803 8.173541 7.947323 12.764377 9.096518 31 C 4.503732 6.807727 6.584547 11.501020 7.754054 32 H 6.771827 7.995985 7.091435 8.940691 7.186805 33 H 5.693864 7.604675 7.196166 11.288450 8.065647 34 H 2.522476 4.278917 3.262420 7.142193 3.856185 35 H 2.120273 4.255642 4.327230 9.806261 5.702960 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817356 2.737933 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184731 5.877934 4.636271 2.673106 3.405342 40 H 3.772836 4.023320 2.683259 4.600322 2.149140 41 H 4.929958 7.191077 6.352622 9.895162 7.004763 42 H 7.641058 10.040346 9.644634 14.016556 10.657954 43 H 6.484417 8.709542 8.627262 13.634111 9.850253 44 H 3.351607 5.078094 4.946093 9.820998 6.065584 45 H 2.564224 3.917449 3.498404 8.054312 4.423341 46 H 2.756047 4.794580 4.179186 8.561096 5.074706 47 H 2.696661 4.495626 4.398063 9.428280 5.583271 48 H 3.437404 5.712070 5.401925 10.235681 6.524947 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043166 9.094186 9.062686 7.972184 6.755464 27 C 8.751705 9.673146 9.446132 8.242712 7.147613 28 C 10.133501 11.059485 10.815946 9.594850 8.519482 29 C 10.860038 11.885013 11.770827 10.608556 9.453294 30 C 10.304274 11.426031 11.472669 10.406425 9.166401 31 C 8.939915 10.082324 10.183432 9.165273 7.896527 32 H 7.977251 8.427344 8.140724 7.360357 6.849386 33 H 9.076997 10.046672 10.108106 9.211317 8.149004 34 H 5.175500 6.058438 5.889983 4.774807 3.598510 35 H 6.796188 8.068382 8.396182 7.547221 6.170879 36 H 2.926055 4.245386 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344024 9.150904 8.790038 7.531582 6.537538 42 H 11.939718 12.955287 12.815460 11.634112 10.498755 43 H 11.007176 12.180938 12.313815 11.297218 10.025326 44 H 7.008918 8.169840 8.492958 7.737007 6.502731 45 H 5.355591 6.449351 6.740538 6.029449 4.845753 46 H 6.432128 7.417494 7.287104 6.130088 4.898549 47 H 6.784370 7.936840 8.077408 7.109323 5.797384 48 H 7.829514 8.930533 8.921476 7.809954 6.527718 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555779 5.486443 6.282398 7.062435 7.116613 33 H 3.026004 3.484102 3.852042 3.854821 3.435913 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020296 4.968305 5.018287 4.062168 36 H 7.288106 8.332773 9.610356 10.006591 9.160145 37 H 8.325701 9.172534 10.535565 11.145380 10.466056 38 H 10.066712 10.690403 12.076600 12.870375 12.364810 39 H 8.213286 8.302464 9.607624 10.716240 10.653850 40 H 5.948224 6.225157 7.577983 8.564199 8.370345 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973917 4.898678 4.949038 4.018685 45 H 3.456499 4.470858 5.686998 6.109058 5.412055 46 H 3.350397 3.701923 4.812325 5.528512 5.299703 47 H 4.010669 4.736859 5.666155 6.000053 5.444447 48 H 2.669737 3.181403 3.947202 4.292495 3.923318 31 32 33 34 35 31 C 0.000000 32 H 6.411551 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436404 4.881008 4.865390 0.000000 35 H 2.792149 7.124610 4.746488 3.537607 0.000000 36 H 7.798883 8.815334 8.533830 5.318128 5.198803 37 H 9.084048 8.440384 9.244477 5.702674 6.800876 38 H 11.008032 9.191788 10.887736 7.081058 8.937805 39 H 9.484287 7.399901 9.493968 5.053165 8.091923 40 H 7.156019 6.464216 7.559711 2.810602 5.629113 41 H 3.371465 5.128766 4.055751 3.180202 4.515090 42 H 3.388367 7.825379 4.616153 6.935453 6.025880 43 H 2.133801 7.914563 3.969327 6.558044 4.529359 44 H 2.787700 5.163008 2.714199 3.617903 2.592947 45 H 4.094693 4.590167 3.807014 2.510082 3.091213 46 H 4.293681 7.291118 6.156096 2.657902 3.062331 47 H 4.447391 8.528198 6.766035 3.933988 2.517889 48 H 3.119816 7.773036 5.643905 3.751423 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309963 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746979 4.295629 4.958571 2.481846 0.000000 41 H 8.267796 8.877821 10.191180 7.486502 5.567701 42 H 11.068913 12.228516 13.944783 11.703267 9.590511 43 H 9.643808 11.082717 13.086143 11.599319 9.274020 44 H 5.965991 7.004336 8.971558 8.267265 6.075417 45 H 4.824974 5.459918 7.269931 6.604401 4.538223 46 H 5.807194 6.867845 8.445866 6.358115 4.011333 47 H 5.388597 6.974383 8.872155 7.525458 5.128687 48 H 6.710525 8.108405 9.923090 8.076551 5.683607 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945761 4.491572 0.000000 45 H 4.550930 7.164020 6.059297 1.779292 0.000000 46 H 3.530799 6.493097 6.136211 4.755740 4.369447 47 H 4.902373 6.922403 6.029080 4.927152 4.844574 48 H 3.520053 5.196626 4.635346 4.446889 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722976 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215461503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000005 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 200. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3227 384. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 200. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3227 384. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000003 -0.000004344 -0.000002137 2 9 -0.000001171 -0.000001833 -0.000000530 3 9 0.000001969 0.000004340 0.000001516 4 8 0.000000725 0.000001255 0.000000411 5 7 -0.000002854 0.000001117 0.000001463 6 7 -0.000002984 0.000001923 0.000001851 7 7 -0.000004076 0.000003232 0.000002876 8 7 0.000000773 -0.000001272 -0.000000866 9 7 0.000001213 0.000001594 0.000000392 10 6 -0.000003746 0.000003224 0.000002724 11 6 -0.000003551 0.000001843 0.000002000 12 6 -0.000002008 -0.000000369 0.000000444 13 6 -0.000000027 0.000000037 0.000000023 14 6 0.000000930 -0.000001525 -0.000001040 15 6 0.000002876 -0.000001179 -0.000001472 16 6 0.000000605 -0.000002211 -0.000001285 17 6 0.000000015 -0.000003943 -0.000001915 18 6 0.000000452 -0.000002261 -0.000001254 19 6 0.000001291 0.000000762 0.000000310 20 6 0.000000574 -0.000001459 -0.000000867 21 6 -0.000000183 -0.000002232 -0.000001131 22 6 -0.000000198 -0.000001393 -0.000000660 23 6 0.000000832 0.000000170 -0.000000281 24 6 0.000001674 0.000000969 -0.000000286 25 6 0.000001424 0.000000172 -0.000000391 26 6 0.000000240 0.000000663 0.000000237 27 6 0.000001010 0.000002235 0.000000796 28 6 0.000001184 0.000002822 0.000001029 29 6 0.000000592 0.000001870 0.000000732 30 6 -0.000000211 0.000000289 0.000000214 31 6 -0.000000355 -0.000000317 -0.000000035 32 1 -0.000004071 0.000004199 0.000003329 33 1 -0.000003504 0.000001342 0.000001757 34 1 0.000000706 0.000000855 0.000000192 35 1 0.000000319 -0.000002487 -0.000001317 36 1 -0.000000266 -0.000004900 -0.000002330 37 1 -0.000000884 -0.000003475 -0.000001418 38 1 -0.000000566 -0.000002104 -0.000000804 39 1 0.000002398 0.000002146 0.000000348 40 1 0.000002071 0.000000763 -0.000000245 41 1 0.000001504 0.000003029 0.000001020 42 1 0.000000738 0.000002366 0.000000933 43 1 -0.000000724 -0.000000522 -0.000000036 44 1 -0.000002606 -0.000001290 0.000000191 45 1 -0.000002200 -0.000000851 0.000000243 46 1 0.000003446 -0.000000203 -0.000001171 47 1 0.000003505 -0.000002274 -0.000002210 48 1 0.000003124 -0.000000774 -0.000001351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004900 RMS 0.000001852 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 0.000000055 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 19 86 DE= 2.00D-11 DEPred=-2.77D-12 R=-7.23D+00 Trust test=-7.23D+00 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00283 0.00357 0.00403 0.00697 Eigenvalues --- 0.00979 0.01007 0.01192 0.01344 0.01613 Eigenvalues --- 0.01661 0.01816 0.01915 0.02097 0.02103 Eigenvalues --- 0.02152 0.02161 0.02188 0.02194 0.02202 Eigenvalues --- 0.02212 0.02217 0.02227 0.02234 0.02240 Eigenvalues --- 0.02255 0.02266 0.02270 0.02300 0.02442 Eigenvalues --- 0.02486 0.02727 0.03291 0.03737 0.04520 Eigenvalues --- 0.04966 0.05077 0.05438 0.05549 0.05659 Eigenvalues --- 0.05678 0.05911 0.06522 0.06830 0.07403 Eigenvalues --- 0.08064 0.08252 0.08557 0.09463 0.12769 Eigenvalues --- 0.14879 0.15258 0.15864 0.15939 0.15982 Eigenvalues --- 0.15998 0.15999 0.16001 0.16005 0.16012 Eigenvalues --- 0.16023 0.16031 0.16129 0.16767 0.17525 Eigenvalues --- 0.18859 0.19772 0.21523 0.21911 0.22019 Eigenvalues --- 0.22862 0.22911 0.23282 0.23745 0.24162 Eigenvalues --- 0.24589 0.24662 0.24771 0.24971 0.24992 Eigenvalues --- 0.25136 0.25437 0.25931 0.26294 0.27840 Eigenvalues --- 0.29203 0.29456 0.29525 0.30547 0.31918 Eigenvalues --- 0.33280 0.33649 0.34154 0.34529 0.34585 Eigenvalues --- 0.34678 0.34730 0.35001 0.35395 0.35480 Eigenvalues --- 0.35509 0.35524 0.35545 0.35589 0.35688 Eigenvalues --- 0.35819 0.35906 0.36198 0.36484 0.37525 Eigenvalues --- 0.38615 0.38922 0.40209 0.42518 0.42561 Eigenvalues --- 0.43005 0.43679 0.45800 0.46005 0.46493 Eigenvalues --- 0.46912 0.47053 0.47252 0.47476 0.47846 Eigenvalues --- 0.48064 0.48794 0.50272 0.50532 0.52480 Eigenvalues --- 0.53036 0.53940 0.54310 0.56692 0.60039 Eigenvalues --- 0.64763 0.68288 1.29819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-6.99649727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73664130D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 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 0.000196 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.508598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963364 7.933945 6.651619 2 9 0 -2.033476 10.791908 2.892953 3 9 0 2.330425 9.570821 -0.073278 4 8 0 1.107533 8.410815 4.416112 5 7 0 1.140001 11.152604 5.064393 6 7 0 2.168766 10.875883 5.890107 7 7 0 2.738541 12.508522 4.434600 8 7 0 -0.478884 7.355816 6.488329 9 7 0 3.707024 4.241744 12.056738 10 6 0 3.100304 11.713491 5.476452 11 6 0 1.500083 12.121386 4.200894 12 6 0 -0.086689 10.387065 5.130336 13 6 0 -0.047051 9.169779 4.171167 14 6 0 -1.327779 8.298335 4.357734 15 6 0 -1.293629 7.068923 3.440043 16 6 0 -1.457892 7.852533 5.790799 17 6 0 -2.195287 7.250088 8.027571 18 6 0 -0.874482 7.014103 7.766713 19 6 0 2.936091 4.714045 11.333936 20 6 0 0.108859 6.431824 8.698277 21 6 0 -0.140720 6.388289 10.075654 22 6 0 0.780878 5.823557 10.943000 23 6 0 1.975864 5.299587 10.436805 24 6 0 2.241295 5.347013 9.064434 25 6 0 1.310572 5.910806 8.204377 26 6 0 0.048633 9.668731 2.734309 27 6 0 1.163731 9.371492 1.952149 28 6 0 1.248232 9.869679 0.660843 29 6 0 0.260976 10.664963 0.101230 30 6 0 -0.856141 10.968340 0.872976 31 6 0 -0.940067 10.468438 2.161400 32 1 0 4.072607 11.757327 5.945536 33 1 0 0.833767 12.504638 3.439978 34 1 0 1.010894 8.011539 5.298131 35 1 0 -2.196970 8.913819 4.110622 36 1 0 -2.752112 7.042032 8.928899 37 1 0 -1.053401 6.815268 10.477734 38 1 0 0.587728 5.792823 12.009295 39 1 0 3.170527 4.941107 8.680829 40 1 0 1.505610 5.946017 7.138828 41 1 0 1.961091 8.762093 2.357471 42 1 0 0.371487 11.034096 -0.911202 43 1 0 -1.661401 11.585900 0.492850 44 1 0 -0.929904 11.037463 4.890392 45 1 0 -0.180538 10.044649 6.162655 46 1 0 -0.400381 6.477148 3.649352 47 1 0 -2.176695 6.447457 3.604240 48 1 0 -1.274014 7.375107 2.391683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812506 0.000000 3 F 8.713656 5.416015 0.000000 4 O 4.668736 4.225584 4.795384 0.000000 5 N 5.451299 3.862151 5.505889 2.817576 0.000000 6 N 5.964365 5.162250 6.106659 3.061933 1.347863 7 N 7.638956 5.300527 5.396074 4.410412 2.188717 8 N 2.556078 5.210587 7.473497 2.814929 4.366233 9 N 9.345681 12.642506 13.320337 9.083924 10.160831 10 C 7.241136 5.820609 5.998605 4.000391 2.080186 11 C 6.592653 3.995531 5.046127 3.737480 1.346784 12 C 4.075213 2.993286 5.795369 2.416992 1.447469 13 C 4.023034 2.865488 4.881449 1.403242 2.477608 14 C 2.840744 2.976827 5.885197 2.438607 3.838770 15 C 3.721626 3.835010 5.633532 2.918726 5.023696 16 C 1.736111 4.167582 7.189664 2.963587 4.262298 17 C 1.717803 6.239789 9.565125 5.029765 5.927411 18 C 2.540271 6.274442 8.847243 4.135906 5.337404 19 C 8.191180 11.527672 12.412882 8.053945 9.164506 20 C 3.985440 7.569790 9.577517 4.821897 6.046002 21 C 4.698977 8.635137 10.919519 6.138335 7.032189 22 C 6.073634 9.869567 11.738887 7.028575 7.942653 23 C 6.757474 10.156284 11.350374 6.832458 7.988698 24 C 6.293041 9.274035 10.067089 5.681478 7.135689 25 C 4.977015 7.951040 9.107984 4.543371 6.112695 26 C 5.237072 2.371049 3.619214 2.352038 2.970227 27 C 6.417512 3.622820 2.345904 2.645217 3.585942 28 C 7.574563 4.074608 1.341414 4.031145 4.587904 29 C 7.795025 3.615845 2.347386 4.941260 5.063937 30 C 6.858619 2.344686 3.605920 4.790696 4.646129 31 C 5.538902 1.354749 4.061481 3.675623 3.636225 32 H 8.038762 6.894531 6.636425 4.725458 3.121263 33 H 6.754559 3.384341 4.815625 4.217485 2.135532 34 H 4.199128 4.773209 5.746699 0.972994 3.152394 35 H 2.829165 2.244252 6.199515 3.356498 4.130038 36 H 2.454820 7.142174 10.642657 6.093904 6.854178 37 H 4.420244 8.619926 11.417846 6.630133 7.275147 38 H 6.774906 10.722372 12.778843 8.048634 8.789990 39 H 7.120351 9.737199 9.938532 5.872191 7.468892 40 H 4.915380 7.350867 8.113815 3.694168 5.616538 41 H 6.586029 4.512588 2.588241 2.256093 3.703532 42 H 8.827707 4.507116 2.584710 5.983615 6.025976 43 H 7.277521 2.555261 4.507296 5.756748 5.379090 44 H 4.107153 2.295197 6.117091 3.357882 2.080395 45 H 3.526794 3.831805 6.739162 2.716423 2.043910 46 H 4.207701 4.675071 5.557525 2.569201 5.122012 47 H 3.480662 4.404622 6.602550 3.911530 5.938933 48 H 4.616628 3.535900 4.887655 3.292836 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445087 6.412489 0.000000 9 N 9.187240 11.286034 7.630626 0.000000 10 C 1.319266 1.359559 5.729208 9.974732 0.000000 11 C 2.202693 1.318435 5.644407 11.343440 2.086656 12 C 2.429665 3.600910 3.344613 10.006612 3.469312 13 C 3.282589 4.356160 2.974253 10.028002 4.252068 14 C 4.606272 5.853763 2.479597 10.053847 5.702871 15 C 5.699468 6.843740 3.168306 10.356008 6.710114 16 C 4.722621 6.413077 1.300666 8.886853 5.981886 17 C 6.063010 8.056253 2.307917 7.753812 7.380613 18 C 5.262733 7.371944 1.381135 6.861522 6.567227 19 C 8.257864 10.411231 6.490063 1.157518 9.128490 20 C 5.646122 7.875305 2.466389 5.387254 6.872038 21 C 6.556754 8.807320 3.730866 4.830889 7.746914 22 C 7.279008 9.533125 4.876362 3.507831 8.363863 23 C 7.197552 9.411529 5.083732 2.596176 8.185819 24 C 6.375736 8.542237 4.250997 3.510537 7.358230 25 C 5.544757 7.731763 2.869673 4.834195 6.657016 26 C 3.988889 4.265091 4.440779 11.390509 4.584003 27 C 4.333682 4.299250 5.228581 11.614016 4.653600 28 C 5.404168 4.840017 6.577388 12.945492 5.479043 29 C 6.098790 5.321196 7.231381 14.002398 6.168809 30 C 5.859199 5.289524 6.687664 13.825560 6.115611 31 C 4.871766 4.781375 5.350086 12.581132 5.372553 32 H 2.098721 2.151035 6.354841 9.693526 1.080432 33 H 3.230820 2.148826 6.125836 12.279234 3.148068 34 H 3.145722 4.894211 2.016429 8.195075 4.254631 35 H 5.106458 6.114419 3.321548 10.946515 6.145305 36 H 6.938855 8.957036 3.349986 7.703599 8.245768 37 H 6.922230 9.127510 4.066646 5.637191 8.139943 38 H 8.110588 10.349039 5.836238 3.483978 9.167627 39 H 6.634246 8.688086 4.894495 3.489083 7.492540 40 H 5.128612 7.204127 2.519702 5.651248 6.210499 41 H 4.121983 4.353691 4.999508 10.842399 4.442589 42 H 7.036551 6.029468 8.306981 15.014304 6.979266 43 H 6.656177 5.978973 7.432209 14.713264 6.893940 44 H 3.259953 3.978599 4.038731 10.910519 4.128324 45 H 2.506883 4.192597 2.724867 9.139315 3.744307 46 H 5.565103 6.844481 2.972879 9.620393 6.558383 47 H 6.612047 7.847646 3.467801 10.532239 7.686548 48 H 6.028859 6.828328 4.173142 11.315564 6.889996 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332641 1.550278 0.000000 14 C 4.757849 2.549512 1.560283 0.000000 15 C 5.823324 3.914571 2.549920 1.534528 0.000000 16 C 5.431438 2.956394 2.519686 1.506435 2.483361 17 C 7.213096 4.762434 4.813728 3.913962 4.678805 18 C 6.666182 4.352928 4.273117 3.670950 4.347271 19 C 10.383213 8.933365 8.947511 8.927212 9.260104 20 C 7.384651 5.330326 5.292960 4.938432 5.479224 21 C 8.370988 6.359977 6.527512 6.144265 6.769327 22 C 9.253967 7.440789 7.598709 7.344160 7.883456 23 C 9.254723 7.635128 7.637328 7.540667 7.923056 24 C 8.372308 6.804319 6.617712 6.603151 6.862538 25 C 7.391555 5.607046 5.360114 5.240024 5.551754 26 C 3.205167 2.505047 1.524031 2.531403 3.009773 27 C 3.568179 3.563118 2.535887 3.625758 3.681612 28 C 4.203044 4.693194 3.806573 4.771997 4.693532 29 C 4.523693 5.048762 4.346820 5.122781 5.147424 30 C 4.237493 4.365209 3.842853 4.415304 4.688996 31 C 3.584147 3.090219 2.554047 3.111840 3.649196 32 H 3.129567 4.454426 5.178356 6.606808 7.553484 33 H 1.081597 2.861584 3.525871 4.817420 5.837192 34 H 4.281831 2.622207 1.931531 2.536925 3.106741 35 H 4.895390 2.768313 2.165949 1.093334 2.160867 36 H 8.138491 5.720385 5.872024 4.950007 5.679387 37 H 8.606619 6.502840 6.806559 6.303108 7.046357 38 H 10.092286 8.299517 8.558213 8.276059 8.865665 39 H 8.626506 7.271446 6.969327 7.084835 7.205701 40 H 6.838616 5.127608 4.648699 4.614757 4.772595 41 H 3.859480 3.810868 2.736482 3.877213 3.825178 42 H 5.346911 6.093337 5.429671 6.175239 6.117887 43 H 4.902175 5.042143 4.687621 5.084950 5.405949 44 H 2.748661 1.091605 2.187455 2.818661 4.240886 45 H 3.314488 1.091668 2.179275 2.761071 4.184081 46 H 5.981086 4.192752 2.765392 2.163005 1.091741 47 H 6.787353 4.713556 3.502545 2.171212 1.092239 48 H 5.787575 4.240502 2.809422 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738447 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229741 0.000000 21 C 4.715817 3.026316 2.502250 3.721980 1.400482 22 C 5.972772 4.403666 3.774441 2.455360 2.420822 23 C 6.316137 5.196861 4.265375 1.438659 2.791084 24 C 5.538799 4.937614 3.764483 2.456427 2.420365 25 C 4.154522 3.757124 2.486619 3.724070 1.399826 26 C 3.861389 6.237277 5.764051 10.336339 6.786023 27 C 4.890335 7.259070 6.597026 10.623135 7.434019 28 C 6.140720 8.543346 7.946926 11.972651 8.815746 29 C 6.575368 8.973375 8.566077 12.990125 9.583935 30 C 5.852807 8.173551 7.947323 12.764362 9.096513 31 C 4.503736 6.807738 6.584548 11.501002 7.754048 32 H 6.771838 7.996035 7.091443 8.940602 7.186784 33 H 5.693869 7.604700 7.196161 11.288387 8.065623 34 H 2.522481 4.278930 3.262426 7.142185 3.856185 35 H 2.120273 4.255642 4.327228 9.806257 5.702957 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817353 2.737932 2.724184 4.589582 2.159709 38 H 6.862700 5.071777 4.650708 2.671082 3.405947 39 H 6.184734 5.877934 4.636272 2.673106 3.405342 40 H 3.772841 4.023320 2.683260 4.600322 2.149140 41 H 4.929958 7.191082 6.352625 9.895163 7.004765 42 H 7.641060 10.040353 9.644636 14.016549 10.657953 43 H 6.484421 8.709553 8.627263 13.634093 9.850247 44 H 3.351609 5.078119 4.946082 9.820937 6.065553 45 H 2.564231 3.917486 3.498396 8.054246 4.423306 46 H 2.756050 4.794572 4.179206 8.561158 5.074744 47 H 2.696657 4.495600 4.398071 9.428335 5.583298 48 H 3.437403 5.712058 5.401935 10.235728 6.524971 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043165 9.094182 9.062675 7.972169 6.755452 27 C 8.751709 9.673149 9.446129 8.242704 7.147605 28 C 10.133506 11.059488 10.815943 9.594844 8.519476 29 C 10.860038 11.885010 11.770820 10.608547 9.453287 30 C 10.304270 11.426023 11.472656 10.406412 9.166391 31 C 8.939909 10.082314 10.183418 9.165256 7.896515 32 H 7.977254 8.427322 8.140654 7.360255 6.849307 33 H 9.076979 10.046640 10.108053 9.211255 8.148954 34 H 5.175508 6.058442 5.889977 4.774790 3.598493 35 H 6.796180 8.068375 8.396178 7.547221 6.170880 36 H 2.926055 4.245386 5.259625 5.274995 4.279019 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344033 9.150912 8.790040 7.531575 6.537531 42 H 11.939719 12.955285 12.815455 11.634105 10.498750 43 H 11.007169 12.180926 12.313800 11.297203 10.025316 44 H 7.008893 8.169801 8.492904 7.736947 6.502679 45 H 5.355569 6.449313 6.740478 6.029376 4.845689 46 H 6.432160 7.417537 7.287161 6.130153 4.898607 47 H 6.784386 7.936869 8.077456 7.109383 5.797438 48 H 7.829532 8.930560 8.921518 7.810004 6.527762 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555769 5.486430 6.282380 7.062414 7.116595 33 H 3.026016 3.484124 3.852063 3.854832 3.435914 34 H 3.200845 3.615027 5.001345 5.883095 5.640078 35 H 2.739866 4.020296 4.968306 5.018289 4.062171 36 H 7.288118 8.332781 9.610364 10.006600 9.160158 37 H 8.325705 9.172543 10.535573 11.145383 10.466055 38 H 10.066710 10.690408 12.076605 12.870374 12.364802 39 H 8.213266 8.302450 9.607613 10.716227 10.653833 40 H 5.948207 6.225142 7.577972 8.564190 8.370335 41 H 2.149766 1.082329 2.147898 3.406160 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734895 3.973919 4.898681 4.949042 4.018687 45 H 3.456499 4.470856 5.686997 6.109058 5.412056 46 H 3.350391 3.701914 4.812315 5.528504 5.299697 47 H 4.010670 4.736858 5.666155 6.000056 5.444451 48 H 2.669738 3.181406 3.947204 4.292496 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411538 0.000000 33 H 2.987869 4.162497 0.000000 34 H 4.436404 4.880999 4.865392 0.000000 35 H 2.792152 7.124609 4.746484 3.537609 0.000000 36 H 7.798897 8.815399 8.533864 5.318142 5.198803 37 H 9.084046 8.440423 9.244476 5.702689 6.800866 38 H 11.008022 9.191783 10.887708 7.081066 8.937796 39 H 9.484267 7.399760 9.493891 5.053139 8.091925 40 H 7.156006 6.464113 7.559655 2.810568 5.629119 41 H 3.371465 5.128756 4.055777 3.180201 4.515089 42 H 3.388367 7.825357 4.616164 6.935452 6.025883 43 H 2.133801 7.914545 3.969321 6.558044 4.529363 44 H 2.787703 5.163008 2.714192 3.617895 2.592944 45 H 4.094694 4.590169 3.807010 2.510070 3.091215 46 H 4.293676 7.291117 6.156102 2.657918 3.062331 47 H 4.447394 8.528198 6.766040 3.933998 2.517891 48 H 3.119815 7.773036 5.643913 3.751438 2.484801 36 37 38 39 40 36 H 0.000000 37 H 2.309964 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289124 4.958116 4.298251 0.000000 40 H 4.746978 4.295629 4.958571 2.481846 0.000000 41 H 8.267802 8.877835 10.191192 7.486489 5.567685 42 H 11.068922 12.228519 13.944782 11.703256 9.590504 43 H 9.643822 11.082712 13.086131 11.599302 9.274010 44 H 5.966024 7.004326 8.971524 8.267195 6.075362 45 H 4.825019 5.459918 7.269901 6.604316 4.538149 46 H 5.807181 6.867864 8.445905 6.358189 4.011402 47 H 5.388563 6.974381 8.872178 7.525532 5.128755 48 H 6.710507 8.108410 9.923113 8.076612 5.683660 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945765 4.491575 0.000000 45 H 4.550928 7.164020 6.059298 1.779292 0.000000 46 H 3.530790 6.493089 6.136206 4.755738 4.369450 47 H 4.902371 6.922406 6.029085 4.927152 4.844576 48 H 3.520057 5.196626 4.635344 4.446888 4.747881 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218829696 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000054 -0.000021 0.000018 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3058. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2766 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3058. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000112 -0.000004236 -0.000002091 2 9 -0.000001182 -0.000001879 -0.000000444 3 9 0.000001875 0.000004379 0.000001597 4 8 0.000000748 0.000001168 0.000000642 5 7 -0.000003087 0.000001235 0.000001346 6 7 -0.000002873 0.000001956 0.000002129 7 7 -0.000004363 0.000003209 0.000002790 8 7 0.000000916 -0.000001477 -0.000000993 9 7 0.000001217 0.000001482 0.000000387 10 6 -0.000003681 0.000003199 0.000002724 11 6 -0.000003301 0.000001834 0.000001801 12 6 -0.000001906 -0.000000392 0.000000388 13 6 0.000000066 0.000000026 0.000000174 14 6 0.000000914 -0.000001606 -0.000001041 15 6 0.000002863 -0.000001200 -0.000001529 16 6 0.000000348 -0.000002096 -0.000001206 17 6 -0.000000016 -0.000003840 -0.000001850 18 6 0.000000432 -0.000002210 -0.000001332 19 6 0.000000893 0.000001116 -0.000000057 20 6 0.000000534 -0.000001405 -0.000000945 21 6 -0.000000129 -0.000002240 -0.000000920 22 6 0.000000004 -0.000001474 -0.000000761 23 6 0.000001021 0.000000015 -0.000000122 24 6 0.000001534 0.000000988 -0.000000092 25 6 0.000001699 0.000000032 -0.000000365 26 6 0.000000217 0.000000708 0.000000167 27 6 0.000001018 0.000002249 0.000000826 28 6 0.000001335 0.000002794 0.000000875 29 6 0.000000525 0.000001891 0.000000767 30 6 -0.000000216 0.000000262 0.000000182 31 6 -0.000000348 -0.000000369 -0.000000081 32 1 -0.000004068 0.000004206 0.000003378 33 1 -0.000003420 0.000001313 0.000001817 34 1 0.000000765 0.000000935 0.000000125 35 1 0.000000273 -0.000002521 -0.000001338 36 1 -0.000000289 -0.000004928 -0.000002307 37 1 -0.000000914 -0.000003450 -0.000001401 38 1 -0.000000602 -0.000002080 -0.000000862 39 1 0.000002343 0.000002141 0.000000322 40 1 0.000002050 0.000000757 -0.000000265 41 1 0.000001488 0.000003074 0.000001033 42 1 0.000000754 0.000002355 0.000000928 43 1 -0.000000751 -0.000000540 -0.000000023 44 1 -0.000002634 -0.000001308 0.000000158 45 1 -0.000002274 -0.000000872 0.000000227 46 1 0.000003430 -0.000000186 -0.000001161 47 1 0.000003526 -0.000002239 -0.000002216 48 1 0.000003153 -0.000000776 -0.000001380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004928 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000076 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 19 87 DE= -7.28D-12 DEPred=-2.51D-11 R= 2.90D-01 Trust test= 2.90D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00175 0.00252 0.00348 0.00399 0.00692 Eigenvalues --- 0.00917 0.01007 0.01176 0.01337 0.01612 Eigenvalues --- 0.01704 0.01816 0.01921 0.02096 0.02104 Eigenvalues --- 0.02152 0.02161 0.02188 0.02197 0.02203 Eigenvalues --- 0.02211 0.02216 0.02230 0.02235 0.02243 Eigenvalues --- 0.02251 0.02265 0.02271 0.02300 0.02451 Eigenvalues --- 0.02487 0.02762 0.03284 0.03710 0.04550 Eigenvalues --- 0.04981 0.05096 0.05421 0.05554 0.05661 Eigenvalues --- 0.05681 0.05899 0.06538 0.06954 0.07358 Eigenvalues --- 0.08075 0.08256 0.08564 0.09498 0.12754 Eigenvalues --- 0.14751 0.15417 0.15861 0.15947 0.15984 Eigenvalues --- 0.15996 0.15999 0.16001 0.16005 0.16014 Eigenvalues --- 0.16022 0.16031 0.16138 0.16819 0.17482 Eigenvalues --- 0.18867 0.19798 0.21567 0.21925 0.22028 Eigenvalues --- 0.22830 0.22925 0.23278 0.23749 0.24182 Eigenvalues --- 0.24606 0.24672 0.24859 0.24958 0.24992 Eigenvalues --- 0.25166 0.25432 0.25949 0.26519 0.27810 Eigenvalues --- 0.29201 0.29461 0.29550 0.30549 0.31914 Eigenvalues --- 0.33284 0.33751 0.34180 0.34545 0.34600 Eigenvalues --- 0.34679 0.34736 0.35002 0.35395 0.35487 Eigenvalues --- 0.35508 0.35544 0.35550 0.35589 0.35687 Eigenvalues --- 0.35810 0.35922 0.36221 0.36445 0.37788 Eigenvalues --- 0.38728 0.39089 0.40250 0.42519 0.42551 Eigenvalues --- 0.43027 0.43621 0.45801 0.46000 0.46488 Eigenvalues --- 0.46902 0.47070 0.47248 0.47483 0.47839 Eigenvalues --- 0.48069 0.49005 0.50389 0.50530 0.52446 Eigenvalues --- 0.53106 0.53975 0.54358 0.56727 0.60020 Eigenvalues --- 0.64752 0.68183 1.29867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-8.92551762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49015 0.50985 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 0.00000 -0.00000 0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 -0.00000 0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 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-0.00031 D98 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13493 D99 3.13849 -0.00000 -0.00000 0.00000 -0.00000 3.13849 D100 0.00387 0.00000 0.00000 -0.00000 -0.00000 0.00387 D101 -3.10763 -0.00000 -0.00000 -0.00000 -0.00000 -3.10764 D102 0.02451 -0.00000 -0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 -0.00000 0.00000 -0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 0.00000 0.00000 0.00205 D111 0.00938 0.00000 -0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 -0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D121 3.13041 0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.179864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963350 7.933986 6.651633 2 9 0 -2.033481 10.791893 2.892942 3 9 0 2.330433 9.570820 -0.073274 4 8 0 1.107541 8.410832 4.416123 5 7 0 1.139987 11.152624 5.064390 6 7 0 2.168750 10.875912 5.890109 7 7 0 2.738523 12.508546 4.434595 8 7 0 -0.478881 7.355813 6.488330 9 7 0 3.707008 4.241686 12.056722 10 6 0 3.100286 11.713522 5.476453 11 6 0 1.500068 12.121402 4.200886 12 6 0 -0.086698 10.387078 5.130331 13 6 0 -0.047048 9.169786 4.171170 14 6 0 -1.327770 8.298334 4.357736 15 6 0 -1.293607 7.068916 3.440054 16 6 0 -1.457886 7.852543 5.790805 17 6 0 -2.195275 7.250125 8.027585 18 6 0 -0.874476 7.014115 7.766720 19 6 0 2.936079 4.714001 11.333924 20 6 0 0.108861 6.431824 8.698279 21 6 0 -0.140710 6.388296 10.075658 22 6 0 0.780883 5.823551 10.942999 23 6 0 1.975857 5.299558 10.436798 24 6 0 2.241280 5.346977 9.064425 25 6 0 1.310562 5.910784 8.204372 26 6 0 0.048637 9.668731 2.734309 27 6 0 1.163738 9.371495 1.952153 28 6 0 1.248237 9.869675 0.660843 29 6 0 0.260976 10.664948 0.101224 30 6 0 -0.856144 10.968321 0.872966 31 6 0 -0.940069 10.468426 2.161393 32 1 0 4.072587 11.757366 5.945540 33 1 0 0.833752 12.504647 3.439967 34 1 0 1.010900 8.011555 5.298140 35 1 0 -2.196966 8.913810 4.110617 36 1 0 -2.752098 7.042083 8.928918 37 1 0 -1.053381 6.815292 10.477742 38 1 0 0.587740 5.792823 12.009296 39 1 0 3.170503 4.941053 8.680815 40 1 0 1.505594 5.945988 7.138822 41 1 0 1.961101 8.762105 2.357480 42 1 0 0.371486 11.034075 -0.911210 43 1 0 -1.661408 11.585873 0.492835 44 1 0 -0.929917 11.037468 4.890379 45 1 0 -0.180551 10.044666 6.162652 46 1 0 -0.400359 6.477146 3.649376 47 1 0 -2.176672 6.447448 3.604248 48 1 0 -1.273983 7.375092 2.391692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812489 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668730 4.225583 4.795386 0.000000 5 N 5.451270 3.862152 5.505894 2.817575 0.000000 6 N 5.964335 5.162250 6.106665 3.061931 1.347864 7 N 7.638927 5.300529 5.396078 4.410408 2.188717 8 N 2.556078 5.210590 7.473497 2.814932 4.366247 9 N 9.345680 12.642519 13.320339 9.083928 10.160874 10 C 7.241106 5.820610 5.998610 4.000387 2.080186 11 C 6.592625 3.995533 5.046130 3.737477 1.346784 12 C 4.075186 2.993285 5.795370 2.416992 1.447469 13 C 4.023023 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885196 2.438607 3.838770 15 C 3.721643 3.835011 5.633531 2.918725 5.023696 16 C 1.736111 4.167577 7.189663 2.963587 4.262295 17 C 1.717803 6.239780 9.565123 5.029760 5.927393 18 C 2.540270 6.274441 8.847242 4.135905 5.337406 19 C 8.191179 11.527684 12.412883 8.053949 9.164544 20 C 3.985440 7.569794 9.577517 4.821898 6.046017 21 C 4.698978 8.635141 10.919516 6.138332 7.032198 22 C 6.073634 9.869574 11.738885 7.028573 7.942671 23 C 6.757473 10.156294 11.350375 6.832461 7.988731 24 C 6.293040 9.274045 10.067092 5.681486 7.135731 25 C 4.977014 7.951047 9.107987 4.543379 6.112731 26 C 5.237063 2.371049 3.619214 2.352039 2.970229 27 C 6.417507 3.622820 2.345904 2.645218 3.585946 28 C 7.574558 4.074608 1.341414 4.031147 4.587909 29 C 7.795017 3.615845 2.347386 4.941261 5.063942 30 C 6.858608 2.344686 3.605920 4.790697 4.646132 31 C 5.538891 1.354749 4.061480 3.675623 3.636227 32 H 8.038732 6.894531 6.636431 4.725453 3.121263 33 H 6.754534 3.384345 4.815627 4.217484 2.135532 34 H 4.199122 4.773209 5.746701 0.972994 3.152399 35 H 2.829163 2.244250 6.199512 3.356499 4.130039 36 H 2.454820 7.142163 10.642654 6.093899 6.854155 37 H 4.420245 8.619928 11.417841 6.630125 7.275142 38 H 6.774907 10.722379 12.778840 8.048630 8.790004 39 H 7.120350 9.737210 9.938538 5.872204 7.468945 40 H 4.915378 7.350874 8.113822 3.694184 5.616582 41 H 6.586027 4.512588 2.588241 2.256096 3.703535 42 H 8.827700 4.507116 2.584710 5.983616 6.025981 43 H 7.277508 2.555261 4.507296 5.756749 5.379093 44 H 4.107123 2.295194 6.117091 3.357882 2.080395 45 H 3.526761 3.831801 6.739165 2.716424 2.043910 46 H 4.207714 4.675075 5.557532 2.569202 5.122014 47 H 3.480692 4.404619 6.602546 3.911530 5.938933 48 H 4.616646 3.535904 4.887648 3.292831 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445100 6.412501 0.000000 9 N 9.187290 11.286086 7.630625 0.000000 10 C 1.319266 1.359560 5.729220 9.974788 0.000000 11 C 2.202693 1.318435 5.644420 11.343485 2.086656 12 C 2.429665 3.600909 3.344627 10.006644 3.469312 13 C 3.282588 4.356158 2.974258 10.028012 4.252067 14 C 4.606271 5.853762 2.479595 10.053843 5.702870 15 C 5.699465 6.843738 3.168292 10.355980 6.710111 16 C 4.722617 6.413073 1.300666 8.886851 5.981882 17 C 6.062990 8.056235 2.307917 7.753812 7.380593 18 C 5.262734 7.371945 1.381134 6.861521 6.567228 19 C 8.257909 10.411278 6.490062 1.157518 9.128540 20 C 5.646139 7.875320 2.466388 5.387253 6.872054 21 C 6.556761 8.807328 3.730867 4.830889 7.746920 22 C 7.279026 9.533144 4.876362 3.507831 8.363882 23 C 7.197590 9.411567 5.083731 2.596176 8.185860 24 C 6.375787 8.542285 4.250996 3.510536 7.358283 25 C 5.544799 7.731801 2.869672 4.834194 6.657059 26 C 3.988890 4.265091 4.440781 11.390517 4.584003 27 C 4.333685 4.299250 5.228583 11.614021 4.653601 28 C 5.404173 4.840020 6.577389 12.945496 5.479047 29 C 6.098795 5.321202 7.231382 14.002405 6.168814 30 C 5.859203 5.289530 6.687665 13.825570 6.115616 31 C 4.871768 4.781377 5.350088 12.581142 5.372555 32 H 2.098721 2.151035 6.354852 9.693587 1.080432 33 H 3.230820 2.148826 6.125848 12.279275 3.148068 34 H 3.145725 4.894212 2.016432 8.195080 4.254632 35 H 5.106458 6.114420 3.321549 10.946517 6.145305 36 H 6.938829 8.957012 3.349986 7.703598 8.245742 37 H 6.922221 9.127502 4.066647 5.637191 8.139933 38 H 8.110600 10.349053 5.836238 3.483979 9.167639 39 H 6.634312 8.688149 4.894493 3.489082 7.492610 40 H 5.128665 7.204174 2.519700 5.651248 6.210553 41 H 4.121986 4.353689 4.999509 10.842401 4.442589 42 H 7.036556 6.029475 8.306981 15.014310 6.979272 43 H 6.656180 5.978979 7.432210 14.713275 6.893945 44 H 3.259954 3.978600 4.038745 10.910554 4.128325 45 H 2.506884 4.192597 2.724885 9.139352 3.744308 46 H 5.565101 6.844481 2.972858 9.620354 6.558381 47 H 6.612046 7.847644 3.467788 10.532207 7.686545 48 H 6.028854 6.828324 4.173129 11.315534 6.889990 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332640 1.550278 0.000000 14 C 4.757848 2.549512 1.560284 0.000000 15 C 5.823324 3.914571 2.549920 1.534528 0.000000 16 C 5.431435 2.956391 2.519684 1.506435 2.483362 17 C 7.213080 4.762420 4.813721 3.913962 4.678812 18 C 6.666184 4.352931 4.273117 3.670949 4.347264 19 C 10.383253 8.933395 8.947520 8.927209 9.260078 20 C 7.384667 5.330340 5.292964 4.938430 5.479209 21 C 8.370997 6.359986 6.527513 6.144264 6.769316 22 C 9.253985 7.440805 7.598712 7.344158 7.883440 23 C 9.254757 7.635154 7.637336 7.540663 7.923032 24 C 8.372350 6.804351 6.617723 6.603147 6.862510 25 C 7.391589 5.607073 5.360123 5.240020 5.551729 26 C 3.205167 2.505047 1.524031 2.531403 3.009773 27 C 3.568180 3.563119 2.535887 3.625758 3.681612 28 C 4.203047 4.693196 3.806574 4.771996 4.693531 29 C 4.523697 5.048763 4.346820 5.122779 5.147423 30 C 4.237498 4.365210 3.842853 4.415301 4.688996 31 C 3.584150 3.090219 2.554047 3.111838 3.649197 32 H 3.129567 4.454426 5.178354 6.606806 7.553480 33 H 1.081597 2.861584 3.525871 4.817422 5.837194 34 H 4.281833 2.622211 1.931532 2.536924 3.106735 35 H 4.895391 2.768314 2.165949 1.093334 2.160867 36 H 8.138469 5.720367 5.872017 4.950008 5.679396 37 H 8.606615 6.502840 6.806556 6.303109 7.046353 38 H 10.092300 8.299530 8.558216 8.276058 8.865651 39 H 8.626560 7.271484 6.969341 7.084830 7.205668 40 H 6.838657 5.127641 4.648713 4.614751 4.772565 41 H 3.859479 3.810869 2.736482 3.877213 3.825177 42 H 5.346916 6.093338 5.429672 6.175237 6.117886 43 H 4.902180 5.042142 4.687620 5.084947 5.405949 44 H 2.748662 1.091605 2.187454 2.818661 4.240886 45 H 3.314489 1.091668 2.179275 2.761070 4.184079 46 H 5.981088 4.192753 2.765394 2.163005 1.091741 47 H 6.787352 4.713555 3.502545 2.171211 1.092239 48 H 5.787573 4.240501 2.809419 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026316 2.502250 3.721980 1.400483 22 C 5.972772 4.403666 3.774441 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538798 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486619 3.724069 1.399826 26 C 3.861388 6.237272 5.764051 10.336346 6.786025 27 C 4.890335 7.259067 6.597025 10.623139 7.434020 28 C 6.140719 8.543342 7.946925 11.972654 8.815746 29 C 6.575366 8.973370 8.566076 12.990131 9.583936 30 C 5.852804 8.173544 7.947322 12.764370 9.096515 31 C 4.503733 6.807731 6.584546 11.501011 7.754050 32 H 6.771833 7.996013 7.091442 8.940656 7.186800 33 H 5.693867 7.604686 7.196164 11.288424 8.065637 34 H 2.522480 4.278925 3.262424 7.142189 3.856186 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184733 5.877933 4.636272 2.673106 3.405342 40 H 3.772839 4.023320 2.683260 4.600322 2.149140 41 H 4.929959 7.191080 6.352624 9.895164 7.004765 42 H 7.641057 10.040349 9.644634 14.016554 10.657954 43 H 6.484417 8.709545 8.627261 13.634102 9.850249 44 H 3.351606 5.078105 4.946087 9.820969 6.065568 45 H 2.564227 3.917467 3.498401 8.054281 4.423325 46 H 2.756047 4.794574 4.179192 8.561121 5.074720 47 H 2.696660 4.495614 4.398068 9.428306 5.583284 48 H 3.437404 5.712065 5.401929 10.235700 6.524957 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043165 9.094184 9.062681 7.972177 6.755458 27 C 8.751708 9.673149 9.446132 8.242710 7.147610 28 C 10.133504 11.059488 10.815946 9.594849 8.519480 29 C 10.860038 11.885012 11.770825 10.608553 9.453292 30 C 10.304272 11.426027 11.472663 10.406419 9.166397 31 C 8.939911 10.082319 10.183425 9.165265 7.896521 32 H 7.977259 8.427341 8.140697 7.360314 6.849353 33 H 9.076989 10.046658 10.108084 9.211293 8.148985 34 H 5.175504 6.058440 5.889980 4.774800 3.598503 35 H 6.796184 8.068379 8.396180 7.547221 6.170879 36 H 2.926055 4.245386 5.259625 5.274995 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344030 9.150910 8.790041 7.531581 6.537536 42 H 11.939718 12.955287 12.815459 11.634110 10.498754 43 H 11.007171 12.180931 12.313808 11.297210 10.025321 44 H 7.008905 8.169821 8.492932 7.736978 6.502706 45 H 5.355581 6.449333 6.740510 6.029415 4.845723 46 H 6.432139 7.417511 7.287127 6.130114 4.898572 47 H 6.784378 7.936854 8.077431 7.109351 5.797409 48 H 7.829521 8.930544 8.921493 7.809974 6.527735 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555769 5.486431 6.282384 7.062420 7.116600 33 H 3.026017 3.484124 3.852065 3.854837 3.435919 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968303 5.018285 4.062167 36 H 7.288112 8.332777 9.610360 10.006595 9.160150 37 H 8.325702 9.172539 10.535569 11.145381 10.466054 38 H 10.066711 10.690407 12.076604 12.870375 12.364806 39 H 8.213277 8.302459 9.607621 10.716236 10.653843 40 H 5.948216 6.225151 7.577979 8.564195 8.370340 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973919 4.898681 4.949040 4.018686 45 H 3.456499 4.470858 5.686999 6.109059 5.412055 46 H 3.350397 3.701921 4.812322 5.528510 5.299702 47 H 4.010668 4.736856 5.666151 6.000051 5.444446 48 H 2.669736 3.181400 3.947199 4.292493 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411540 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.880999 4.865395 0.000000 35 H 2.792149 7.124608 4.746487 3.537609 0.000000 36 H 7.798889 8.815371 8.533845 5.318136 5.198803 37 H 9.084046 8.440409 9.244475 5.702682 6.800871 38 H 11.008027 9.191794 10.887723 7.081062 8.937800 39 H 9.484278 7.399839 9.493938 5.053153 8.091924 40 H 7.156012 6.464170 7.559690 2.810587 5.629115 41 H 3.371464 5.128756 4.055776 3.180203 4.515088 42 H 3.388367 7.825364 4.616169 6.935453 6.025879 43 H 2.133800 7.914550 3.969327 6.558044 4.529359 44 H 2.787701 5.163009 2.714193 3.617898 2.592945 45 H 4.094693 4.590170 3.807011 2.510076 3.091215 46 H 4.293681 7.291113 6.156107 2.657910 3.062331 47 H 4.447391 8.528196 6.766041 3.933995 2.517889 48 H 3.119816 7.773029 5.643914 3.751429 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309963 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289124 4.958116 4.298251 0.000000 40 H 4.746978 4.295629 4.958571 2.481846 0.000000 41 H 8.267800 8.877829 10.191187 7.486498 5.567695 42 H 11.068916 12.228517 13.944783 11.703263 9.590509 43 H 9.643813 11.082713 13.086137 11.599311 9.274015 44 H 5.966007 7.004330 8.971542 8.267232 6.075391 45 H 4.824996 5.459918 7.269917 6.604361 4.538189 46 H 5.807185 6.867851 8.445881 6.358146 4.011362 47 H 5.388582 6.974383 8.872166 7.525493 5.128719 48 H 6.710517 8.108406 9.923099 8.076576 5.683629 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945764 4.491573 0.000000 45 H 4.550931 7.164021 6.059297 1.779292 0.000000 46 H 3.530796 6.493095 6.136211 4.755739 4.369448 47 H 4.902370 6.922400 6.029080 4.927151 4.844575 48 H 3.520049 5.196623 4.635346 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216882159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000031 0.000011 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1474. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3454 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 410. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2201 1155. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000115 -0.000004341 -0.000002119 2 9 -0.000001166 -0.000001840 -0.000000544 3 9 0.000001941 0.000004357 0.000001546 4 8 0.000000736 0.000001294 0.000000388 5 7 -0.000002736 0.000000967 0.000001535 6 7 -0.000003104 0.000002101 0.000001735 7 7 -0.000003978 0.000003223 0.000002799 8 7 0.000000760 -0.000001248 -0.000000769 9 7 0.000001235 0.000001608 0.000000411 10 6 -0.000003784 0.000003148 0.000002867 11 6 -0.000003569 0.000001821 0.000002070 12 6 -0.000001942 -0.000000317 0.000000446 13 6 -0.000000018 0.000000057 0.000000017 14 6 0.000000882 -0.000001571 -0.000001091 15 6 0.000002901 -0.000001158 -0.000001435 16 6 0.000000709 -0.000002308 -0.000001229 17 6 0.000000028 -0.000003956 -0.000001937 18 6 0.000000499 -0.000002239 -0.000001402 19 6 0.000000895 0.000000977 -0.000000045 20 6 0.000000570 -0.000001445 -0.000000877 21 6 -0.000000147 -0.000002294 -0.000001058 22 6 0.000000122 -0.000001535 -0.000000783 23 6 0.000000996 0.000000083 -0.000000205 24 6 0.000001651 0.000000933 0.000000144 25 6 0.000001472 0.000000179 -0.000000366 26 6 0.000000181 0.000000636 0.000000300 27 6 0.000001077 0.000002218 0.000000727 28 6 0.000001208 0.000002819 0.000000998 29 6 0.000000566 0.000001873 0.000000769 30 6 -0.000000181 0.000000272 0.000000200 31 6 -0.000000440 -0.000000246 -0.000000058 32 1 -0.000004056 0.000004221 0.000003312 33 1 -0.000003548 0.000001345 0.000001686 34 1 0.000000677 0.000000846 0.000000225 35 1 0.000000307 -0.000002459 -0.000001337 36 1 -0.000000280 -0.000004896 -0.000002342 37 1 -0.000000909 -0.000003490 -0.000001427 38 1 -0.000000592 -0.000002099 -0.000000878 39 1 0.000002317 0.000002210 0.000000341 40 1 0.000002055 0.000000779 -0.000000254 41 1 0.000001520 0.000003013 0.000001036 42 1 0.000000743 0.000002366 0.000000948 43 1 -0.000000698 -0.000000526 -0.000000028 44 1 -0.000002657 -0.000001260 0.000000164 45 1 -0.000002183 -0.000000878 0.000000249 46 1 0.000003442 -0.000000205 -0.000001176 47 1 0.000003497 -0.000002277 -0.000002200 48 1 0.000003118 -0.000000756 -0.000001355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004896 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000073 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 19 88 DE= -1.36D-11 DEPred=-2.18D-11 R= 6.26D-01 Trust test= 6.26D-01 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00275 0.00363 0.00407 0.00694 Eigenvalues --- 0.00985 0.01029 0.01182 0.01342 0.01612 Eigenvalues --- 0.01635 0.01807 0.01888 0.02082 0.02102 Eigenvalues --- 0.02150 0.02161 0.02186 0.02195 0.02200 Eigenvalues --- 0.02210 0.02216 0.02225 0.02234 0.02241 Eigenvalues --- 0.02258 0.02266 0.02273 0.02305 0.02429 Eigenvalues --- 0.02485 0.02638 0.03294 0.03780 0.04509 Eigenvalues --- 0.04937 0.05039 0.05438 0.05558 0.05656 Eigenvalues --- 0.05688 0.05939 0.06504 0.06785 0.07587 Eigenvalues --- 0.07989 0.08250 0.08555 0.09426 0.12757 Eigenvalues --- 0.15038 0.15306 0.15865 0.15929 0.15985 Eigenvalues --- 0.15995 0.15998 0.16001 0.16003 0.16009 Eigenvalues --- 0.16018 0.16024 0.16123 0.16778 0.17624 Eigenvalues --- 0.18835 0.19730 0.21634 0.21895 0.22028 Eigenvalues --- 0.22874 0.22944 0.23220 0.23749 0.24128 Eigenvalues --- 0.24608 0.24674 0.24803 0.24966 0.24992 Eigenvalues --- 0.25194 0.25350 0.25922 0.26369 0.27916 Eigenvalues --- 0.29182 0.29460 0.29579 0.30585 0.32200 Eigenvalues --- 0.33321 0.33539 0.34255 0.34522 0.34659 Eigenvalues --- 0.34678 0.34731 0.35010 0.35396 0.35480 Eigenvalues --- 0.35509 0.35528 0.35544 0.35599 0.35691 Eigenvalues --- 0.35825 0.35918 0.36287 0.36487 0.37465 Eigenvalues --- 0.38505 0.39051 0.40281 0.42513 0.42565 Eigenvalues --- 0.42997 0.43732 0.45798 0.45950 0.46469 Eigenvalues --- 0.46903 0.47055 0.47134 0.47396 0.47835 Eigenvalues --- 0.48087 0.48578 0.50397 0.50571 0.52632 Eigenvalues --- 0.53072 0.53938 0.54372 0.56771 0.60104 Eigenvalues --- 0.64757 0.68910 1.29846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.28555228D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47155 0.52845 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 0.00000 -0.00000 2.54709 R8 2.54505 0.00000 -0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 0.00000 2.60997 R15 2.18739 0.00000 -0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 -0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 -0.00000 0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 0.00000 2.06403 R28 2.06421 0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58296 0.00000 -0.00000 0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 -0.00000 0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 -0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 0.00000 0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 0.00000 1.95550 A9 2.00828 -0.00000 -0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 -0.00000 0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 -0.00000 0.00000 0.00000 1.90657 A17 1.85650 0.00000 -0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 0.00000 1.90534 A21 1.91530 -0.00000 -0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 -0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 -0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 -0.00000 -0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 -0.00000 0.00000 -0.00000 1.88716 A30 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 -0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 -0.00000 0.00000 -0.00000 1.88908 A33 1.91540 0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 0.00000 1.92619 A35 1.92814 -0.00000 -0.00000 0.00000 -0.00000 1.92814 A36 1.90103 0.00000 -0.00000 0.00000 -0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 -0.00000 0.00000 -0.00000 1.89472 A39 1.98745 0.00000 -0.00000 0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 -0.00000 0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 -0.00000 0.00000 2.16297 A42 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 -0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 0.00000 -0.00000 0.00000 0.00000 2.24517 A45 1.99403 0.00000 -0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 0.00000 0.00000 -0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 -0.00000 0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 -0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 0.00000 0.00000 2.10562 A52 2.09693 0.00000 -0.00000 0.00000 0.00000 2.09693 A53 2.08045 -0.00000 -0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 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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=-2.095511D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963358 7.933965 6.651627 2 9 0 -2.033480 10.791901 2.892946 3 9 0 2.330426 9.570815 -0.073278 4 8 0 1.107536 8.410826 4.416120 5 7 0 1.139995 11.152615 5.064393 6 7 0 2.168753 10.875899 5.890118 7 7 0 2.738543 12.508523 4.434600 8 7 0 -0.478883 7.355818 6.488330 9 7 0 3.707020 4.241718 12.056726 10 6 0 3.100296 11.713501 5.476462 11 6 0 1.500086 12.121387 4.200887 12 6 0 -0.086695 10.387076 5.130332 13 6 0 -0.047051 9.169785 4.171169 14 6 0 -1.327776 8.298337 4.357736 15 6 0 -1.293620 7.068922 3.440050 16 6 0 -1.457890 7.852541 5.790803 17 6 0 -2.195282 7.250105 8.027578 18 6 0 -0.874479 7.014110 7.766717 19 6 0 2.936088 4.714025 11.333927 20 6 0 0.108860 6.431825 8.698278 21 6 0 -0.140719 6.388283 10.075654 22 6 0 0.780878 5.823545 10.942997 23 6 0 1.975863 5.299575 10.436800 24 6 0 2.241294 5.347007 9.064429 25 6 0 1.310572 5.910806 8.204374 26 6 0 0.048634 9.668731 2.734309 27 6 0 1.163732 9.371492 1.952150 28 6 0 1.248232 9.869673 0.660841 29 6 0 0.260973 10.664952 0.101225 30 6 0 -0.856144 10.968328 0.872969 31 6 0 -0.940070 10.468431 2.161396 32 1 0 4.072596 11.757340 5.945553 33 1 0 0.833776 12.504633 3.439963 34 1 0 1.010896 8.011552 5.298139 35 1 0 -2.196969 8.913818 4.110621 36 1 0 -2.752106 7.042054 8.928907 37 1 0 -1.053398 6.815262 10.477737 38 1 0 0.587728 5.792806 12.009292 39 1 0 3.170525 4.941100 8.680821 40 1 0 1.505610 5.946022 7.138826 41 1 0 1.961094 8.762098 2.357476 42 1 0 0.371484 11.034080 -0.911209 43 1 0 -1.661406 11.585884 0.492840 44 1 0 -0.929910 11.037471 4.890380 45 1 0 -0.180551 10.044664 6.162652 46 1 0 -0.400373 6.477149 3.649365 47 1 0 -2.176686 6.447456 3.604245 48 1 0 -1.274001 7.375102 2.391689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812500 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668733 4.225583 4.795386 0.000000 5 N 5.451287 3.862155 5.505895 2.817572 0.000000 6 N 5.964347 5.162253 6.106674 3.061933 1.347863 7 N 7.638944 5.300536 5.396077 4.410402 2.188717 8 N 2.556078 5.210588 7.473495 2.814929 4.366237 9 N 9.345680 12.642512 13.320334 9.083923 10.160848 10 C 7.241120 5.820615 5.998618 4.000385 2.080186 11 C 6.592645 3.995539 5.046124 3.737470 1.346784 12 C 4.075203 2.993284 5.795370 2.416992 1.447469 13 C 4.023030 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885195 2.438607 3.838770 15 C 3.721633 3.835008 5.633529 2.918727 5.023696 16 C 1.736111 4.167580 7.189663 2.963587 4.262296 17 C 1.717803 6.239787 9.565123 5.029762 5.927404 18 C 2.540270 6.274442 8.847241 4.135904 5.337404 19 C 8.191179 11.527677 12.412879 8.053943 9.164521 20 C 3.985440 7.569793 9.577515 4.821896 6.046008 21 C 4.698978 8.635143 10.919518 6.138334 7.032199 22 C 6.073634 9.869574 11.738886 7.028574 7.942665 23 C 6.757474 10.156289 11.350371 6.832457 7.988711 24 C 6.293041 9.274036 10.067084 5.681476 7.135700 25 C 4.977015 7.951040 9.107979 4.543369 6.112703 26 C 5.237069 2.371049 3.619214 2.352039 2.970231 27 C 6.417510 3.622820 2.345904 2.645218 3.585947 28 C 7.574561 4.074608 1.341414 4.031147 4.587910 29 C 7.795022 3.615845 2.347386 4.941261 5.063944 30 C 6.858615 2.344686 3.605920 4.790696 4.646135 31 C 5.538898 1.354749 4.061480 3.675623 3.636230 32 H 8.038743 6.894537 6.636443 4.725452 3.121263 33 H 6.754556 3.384351 4.815612 4.217474 2.135532 34 H 4.199124 4.773208 5.746701 0.972994 3.152392 35 H 2.829165 2.244250 6.199513 3.356499 4.130039 36 H 2.454820 7.142171 10.642655 6.093901 6.854169 37 H 4.420244 8.619934 11.417848 6.630133 7.275156 38 H 6.774906 10.722381 12.778844 8.048633 8.790004 39 H 7.120351 9.737199 9.938525 5.872189 7.468903 40 H 4.915380 7.350864 8.113809 3.694165 5.616543 41 H 6.586028 4.512588 2.588241 2.256095 3.703535 42 H 8.827704 4.507116 2.584710 5.983616 6.025983 43 H 7.277517 2.555261 4.507296 5.756749 5.379096 44 H 4.107147 2.295193 6.117088 3.357882 2.080395 45 H 3.526778 3.831799 6.739166 2.716425 2.043910 46 H 4.207705 4.675071 5.557526 2.569204 5.122013 47 H 3.480675 4.404618 6.602545 3.911531 5.938933 48 H 4.616636 3.535899 4.887648 3.292835 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445088 6.412488 0.000000 9 N 9.187257 11.286046 7.630625 0.000000 10 C 1.319266 1.359560 5.729206 9.974745 0.000000 11 C 2.202693 1.318435 5.644410 11.343454 2.086656 12 C 2.429664 3.600910 3.344622 10.006630 3.469312 13 C 3.282590 4.356156 2.974255 10.028006 4.252067 14 C 4.606271 5.853761 2.479596 10.053844 5.702869 15 C 5.699468 6.843736 3.168299 10.355993 6.710111 16 C 4.722615 6.413073 1.300666 8.886851 5.981880 17 C 6.062996 8.056244 2.307917 7.753812 7.380599 18 C 5.262728 7.371941 1.381134 6.861521 6.567221 19 C 8.257878 10.411241 6.490062 1.157518 9.128501 20 C 5.646124 7.875305 2.466388 5.387253 6.872037 21 C 6.556757 8.807325 3.730867 4.830888 7.746915 22 C 7.279015 9.533133 4.876363 3.507831 8.363868 23 C 7.197563 9.411536 5.083731 2.596176 8.185826 24 C 6.375747 8.542241 4.250996 3.510536 7.358236 25 C 5.544763 7.731763 2.869672 4.834194 6.657018 26 C 3.988896 4.265092 4.440779 11.390511 4.584008 27 C 4.333693 4.299249 5.228581 11.614015 4.653607 28 C 5.404182 4.840021 6.577387 12.945490 5.479055 29 C 6.098803 5.321206 7.231381 14.002399 6.168823 30 C 5.859209 5.289536 6.687663 13.825563 6.115624 31 C 4.871773 4.781382 5.350086 12.581136 5.372562 32 H 2.098721 2.151035 6.354838 9.693538 1.080432 33 H 3.230820 2.148826 6.125840 12.279248 3.148068 34 H 3.145720 4.894202 2.016429 8.195074 4.254624 35 H 5.106457 6.114421 3.321549 10.946515 6.145305 36 H 6.938838 8.957026 3.349986 7.703599 8.245751 37 H 6.922231 9.127516 4.066649 5.637191 8.139943 38 H 8.110596 10.349049 5.836239 3.483979 9.167633 39 H 6.634260 8.688089 4.894493 3.489082 7.492548 40 H 5.128618 7.204123 2.519699 5.651248 6.210499 41 H 4.121994 4.353685 4.999507 10.842396 4.442594 42 H 7.036564 6.029479 8.306980 15.014304 6.979281 43 H 6.656186 5.978987 7.432209 14.713268 6.893953 44 H 3.259953 3.978602 4.038743 10.910541 4.128325 45 H 2.506882 4.192597 2.724878 9.139338 3.744307 46 H 5.565104 6.844476 2.972869 9.620372 6.558380 47 H 6.612047 7.847643 3.467796 10.532223 7.686545 48 H 6.028859 6.828323 4.173135 11.315548 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823321 3.914571 2.549920 1.534528 0.000000 16 C 5.431437 2.956394 2.519685 1.506435 2.483362 17 C 7.213092 4.762432 4.813726 3.913962 4.678807 18 C 6.666182 4.352933 4.273118 3.670949 4.347267 19 C 10.383225 8.933382 8.947514 8.927210 9.260090 20 C 7.384656 5.330336 5.292962 4.938430 5.479216 21 C 8.370998 6.359990 6.527516 6.144266 6.769320 22 C 9.253978 7.440804 7.598713 7.344160 7.883446 23 C 9.254733 7.635143 7.637331 7.540664 7.923043 24 C 8.372314 6.804332 6.617714 6.603148 6.862525 25 C 7.391559 5.607056 5.360114 5.240020 5.551742 26 C 3.205165 2.505047 1.524031 2.531403 3.009771 27 C 3.568175 3.563119 2.535887 3.625757 3.681610 28 C 4.203043 4.693195 3.806574 4.771996 4.693529 29 C 4.523696 5.048762 4.346820 5.122780 5.147421 30 C 4.237500 4.365209 3.842853 4.415302 4.688993 31 C 3.584152 3.090218 2.554047 3.111838 3.649194 32 H 3.129567 4.454426 5.178356 6.606805 7.553481 33 H 1.081597 2.861584 3.525866 4.817421 5.837189 34 H 4.281823 2.622208 1.931531 2.536925 3.106741 35 H 4.895393 2.768313 2.165949 1.093334 2.160867 36 H 8.138485 5.720381 5.872022 4.950007 5.679389 37 H 8.606630 6.502854 6.806564 6.303111 7.046353 38 H 10.092300 8.299533 8.558218 8.276059 8.865656 39 H 8.626511 7.271458 6.969328 7.084830 7.205686 40 H 6.838615 5.127616 4.648698 4.614751 4.772582 41 H 3.859471 3.810869 2.736482 3.877213 3.825176 42 H 5.346915 6.093337 5.429671 6.175237 6.117884 43 H 4.902184 5.042141 4.687620 5.084948 5.405946 44 H 2.748664 1.091605 2.187455 2.818663 4.240887 45 H 3.314489 1.091668 2.179275 2.761069 4.184080 46 H 5.981082 4.192753 2.765393 2.163005 1.091741 47 H 6.787351 4.713556 3.502545 2.171211 1.092239 48 H 5.787571 4.240501 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403665 3.774441 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538798 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237275 5.764051 10.336341 6.786023 27 C 4.890334 7.259068 6.597025 10.623134 7.434018 28 C 6.140719 8.543344 7.946925 11.972649 8.815744 29 C 6.575366 8.973373 8.566076 12.990125 9.583935 30 C 5.852805 8.173549 7.947323 12.764364 9.096513 31 C 4.503734 6.807736 6.584547 11.501005 7.754049 32 H 6.771830 7.996017 7.091433 8.940610 7.186780 33 H 5.693870 7.604700 7.196165 11.288400 8.065629 34 H 2.522480 4.278927 3.262424 7.142184 3.856184 35 H 2.120273 4.255642 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737931 2.724185 4.589582 2.159709 38 H 6.862701 5.071776 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772839 4.023321 2.683260 4.600321 2.149140 41 H 4.929957 7.191080 6.352623 9.895160 7.004763 42 H 7.641058 10.040351 9.644634 14.016549 10.657952 43 H 6.484419 8.709551 8.627262 13.634096 9.850248 44 H 3.351613 5.078122 4.946092 9.820958 6.065567 45 H 2.564229 3.917480 3.498402 8.054268 4.423320 46 H 2.756048 4.794570 4.179197 8.561138 5.074731 47 H 2.696659 4.495605 4.398069 9.428321 5.583291 48 H 3.437404 5.712060 5.401931 10.235713 6.524963 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094185 9.062676 7.972169 6.755450 27 C 8.751711 9.673150 9.446128 8.242701 7.147602 28 C 10.133507 11.059489 10.815942 9.594840 8.519472 29 C 10.860040 11.885013 11.770820 10.608544 9.453284 30 C 10.304274 11.426027 11.472658 10.406411 9.166389 31 C 8.939914 10.082319 10.183420 9.165256 7.896514 32 H 7.977250 8.427323 8.140659 7.360260 6.849307 33 H 9.076992 10.046654 10.108064 9.211261 8.148957 34 H 5.175507 6.058441 5.889976 4.774790 3.598492 35 H 6.796183 8.068378 8.396179 7.547220 6.170878 36 H 2.926053 4.245385 5.259626 5.274997 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344033 9.150911 8.790037 7.531571 6.537527 42 H 11.939721 12.955287 12.815454 11.634102 10.498746 43 H 11.007174 12.180931 12.313803 11.297202 10.025314 44 H 7.008911 8.169822 8.492923 7.736963 6.502693 45 H 5.355585 6.449332 6.740499 6.029396 4.845705 46 H 6.432147 7.417521 7.287143 6.130134 4.898591 47 H 6.784379 7.936859 8.077444 7.109370 5.797427 48 H 7.829525 8.930551 8.921504 7.809989 6.527748 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555776 5.486440 6.282395 7.062431 7.116609 33 H 3.026010 3.484112 3.852052 3.854828 3.435917 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739866 4.020296 4.968305 5.018287 4.062169 36 H 7.288116 8.332779 9.610362 10.006598 9.160155 37 H 8.325709 9.172546 10.535576 11.145388 10.466061 38 H 10.066714 10.690410 12.076607 12.870378 12.364809 39 H 8.213264 8.302445 9.607608 10.716223 10.653831 40 H 5.948203 6.225137 7.577966 8.564184 8.370329 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973917 4.898678 4.949038 4.018683 45 H 3.456499 4.470859 5.686999 6.109058 5.412054 46 H 3.350393 3.701916 4.812316 5.528504 5.299697 47 H 4.010667 4.736855 5.666150 6.000050 5.444445 48 H 2.669735 3.181400 3.947198 4.292491 3.923313 31 32 33 34 35 31 C 0.000000 32 H 6.411548 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.880992 4.865385 0.000000 35 H 2.792150 7.124608 4.746489 3.537609 0.000000 36 H 7.798895 8.815378 8.533864 5.318138 5.198804 37 H 9.084053 8.440417 9.244492 5.702689 6.800871 38 H 11.008029 9.191784 10.887726 7.081065 8.937799 39 H 9.484265 7.399767 9.493894 5.053139 8.091923 40 H 7.156001 6.464112 7.559652 2.810567 5.629115 41 H 3.371464 5.128763 4.055761 3.180203 4.515089 42 H 3.388367 7.825376 4.616160 6.935453 6.025881 43 H 2.133801 7.914559 3.969329 6.558044 4.529361 44 H 2.787699 5.163009 2.714196 3.617897 2.592946 45 H 4.094691 4.590168 3.807012 2.510074 3.091211 46 H 4.293676 7.291114 6.156098 2.657917 3.062330 47 H 4.447390 8.528195 6.766038 3.933999 2.517889 48 H 3.119813 7.773034 5.643908 3.751436 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309960 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267800 8.877836 10.191191 7.486484 5.567680 42 H 11.068919 12.228524 13.944786 11.703251 9.590497 43 H 9.643820 11.082719 13.086139 11.599300 9.274005 44 H 5.966026 7.004345 8.971547 8.267209 6.075371 45 H 4.825012 5.459932 7.269921 6.604336 4.538163 46 H 5.807179 6.867854 8.445890 6.358169 4.011385 47 H 5.388570 6.974378 8.872168 7.525517 5.128743 48 H 6.710510 8.108407 9.923104 8.076594 5.683645 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945760 4.491570 0.000000 45 H 4.550932 7.164020 6.059295 1.779292 0.000000 46 H 3.530792 6.493089 6.136206 4.755740 4.369450 47 H 4.902369 6.922399 6.029079 4.927153 4.844575 48 H 3.520052 5.196621 4.635341 4.446887 4.747879 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367496 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219191469 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000009 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2378 2206. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2797 408. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000152 -0.000004270 -0.000002096 2 9 -0.000001186 -0.000001859 -0.000000573 3 9 0.000001991 0.000004371 0.000001528 4 8 0.000000749 0.000001281 0.000000381 5 7 -0.000002940 0.000001058 0.000001380 6 7 -0.000002932 0.000001909 0.000001879 7 7 -0.000004111 0.000003142 0.000002915 8 7 0.000000807 -0.000001434 -0.000001012 9 7 0.000001185 0.000001524 0.000000372 10 6 -0.000003735 0.000003382 0.000002731 11 6 -0.000003449 0.000001874 0.000002025 12 6 -0.000001968 -0.000000418 0.000000412 13 6 -0.000000058 0.000000042 0.000000026 14 6 0.000000904 -0.000001588 -0.000001016 15 6 0.000002845 -0.000001148 -0.000001451 16 6 0.000000435 -0.000002186 -0.000001339 17 6 -0.000000068 -0.000003824 -0.000001898 18 6 0.000000397 -0.000002268 -0.000001168 19 6 0.000001175 0.000000895 0.000000201 20 6 0.000000587 -0.000001430 -0.000000856 21 6 -0.000000165 -0.000002188 -0.000001029 22 6 -0.000000050 -0.000001412 -0.000000713 23 6 0.000000888 0.000000104 -0.000000227 24 6 0.000001631 0.000000882 -0.000000124 25 6 0.000001520 0.000000108 -0.000000422 26 6 0.000000248 0.000000688 0.000000227 27 6 0.000001050 0.000002265 0.000000795 28 6 0.000001183 0.000002813 0.000001051 29 6 0.000000577 0.000001871 0.000000714 30 6 -0.000000224 0.000000250 0.000000211 31 6 -0.000000373 -0.000000298 -0.000000016 32 1 -0.000004100 0.000004208 0.000003337 33 1 -0.000003517 0.000001322 0.000001728 34 1 0.000000700 0.000000850 0.000000213 35 1 0.000000344 -0.000002510 -0.000001322 36 1 -0.000000247 -0.000004871 -0.000002316 37 1 -0.000000871 -0.000003421 -0.000001421 38 1 -0.000000568 -0.000002061 -0.000000825 39 1 0.000002344 0.000002108 0.000000323 40 1 0.000002042 0.000000741 -0.000000287 41 1 0.000001517 0.000003054 0.000001037 42 1 0.000000736 0.000002358 0.000000930 43 1 -0.000000737 -0.000000546 -0.000000044 44 1 -0.000002635 -0.000001273 0.000000169 45 1 -0.000002206 -0.000000840 0.000000307 46 1 0.000003468 -0.000000212 -0.000001170 47 1 0.000003535 -0.000002257 -0.000002215 48 1 0.000003132 -0.000000785 -0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004871 RMS 0.000001848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000083 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 19 89 DE= 3.87D-11 DEPred=-2.10D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00173 0.00241 0.00312 0.00378 0.00678 Eigenvalues --- 0.00856 0.00988 0.01161 0.01341 0.01614 Eigenvalues --- 0.01688 0.01814 0.01911 0.02088 0.02103 Eigenvalues --- 0.02151 0.02160 0.02188 0.02196 0.02203 Eigenvalues --- 0.02210 0.02215 0.02231 0.02235 0.02243 Eigenvalues --- 0.02252 0.02265 0.02270 0.02301 0.02440 Eigenvalues --- 0.02486 0.02690 0.03235 0.03692 0.04549 Eigenvalues --- 0.04934 0.05019 0.05438 0.05551 0.05637 Eigenvalues --- 0.05673 0.05896 0.06541 0.06962 0.07253 Eigenvalues --- 0.08129 0.08255 0.08627 0.09542 0.12759 Eigenvalues --- 0.14515 0.15425 0.15846 0.15951 0.15981 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16018 0.16040 0.16140 0.16813 0.17541 Eigenvalues --- 0.18815 0.19931 0.21455 0.21988 0.22025 Eigenvalues --- 0.22786 0.22928 0.23276 0.23754 0.24218 Eigenvalues --- 0.24613 0.24661 0.24909 0.24959 0.24988 Eigenvalues --- 0.25182 0.25325 0.25949 0.26640 0.27818 Eigenvalues --- 0.29167 0.29447 0.29549 0.30552 0.31936 Eigenvalues --- 0.33246 0.33873 0.34149 0.34564 0.34620 Eigenvalues --- 0.34691 0.34727 0.35009 0.35399 0.35488 Eigenvalues --- 0.35508 0.35544 0.35564 0.35597 0.35691 Eigenvalues --- 0.35772 0.35929 0.36265 0.36332 0.37783 Eigenvalues --- 0.38966 0.39134 0.40250 0.42526 0.42580 Eigenvalues --- 0.43078 0.43541 0.45800 0.45887 0.46518 Eigenvalues --- 0.46905 0.47047 0.47249 0.47671 0.47805 Eigenvalues --- 0.48082 0.49353 0.50366 0.50553 0.52514 Eigenvalues --- 0.53204 0.54057 0.54396 0.56689 0.60109 Eigenvalues --- 0.64730 0.68414 1.29975 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.84688967D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44408 0.55592 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001076 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 0.00000 2.64299 R40 2.62107 0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.999090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963355 7.933971 6.651627 2 9 0 -2.033480 10.791898 2.892946 3 9 0 2.330431 9.570822 -0.073275 4 8 0 1.107538 8.410824 4.416119 5 7 0 1.139992 11.152615 5.064392 6 7 0 2.168758 10.875896 5.890106 7 7 0 2.738528 12.508538 4.434600 8 7 0 -0.478883 7.355813 6.488329 9 7 0 3.707015 4.241711 12.056727 10 6 0 3.100293 11.713507 5.476451 11 6 0 1.500072 12.121398 4.200893 12 6 0 -0.086695 10.387072 5.130333 13 6 0 -0.047049 9.169782 4.171169 14 6 0 -1.327774 8.298333 4.357734 15 6 0 -1.293614 7.068917 3.440049 16 6 0 -1.457889 7.852538 5.790802 17 6 0 -2.195280 7.250112 8.027579 18 6 0 -0.874479 7.014110 7.766717 19 6 0 2.936084 4.714019 11.333928 20 6 0 0.108860 6.431824 8.698278 21 6 0 -0.140713 6.388297 10.075656 22 6 0 0.780882 5.823557 10.942999 23 6 0 1.975860 5.299570 10.436800 24 6 0 2.241284 5.346989 9.064428 25 6 0 1.310564 5.910790 8.204373 26 6 0 0.048636 9.668731 2.734309 27 6 0 1.163736 9.371495 1.952152 28 6 0 1.248236 9.869678 0.660843 29 6 0 0.260976 10.664955 0.101227 30 6 0 -0.856143 10.968329 0.872970 31 6 0 -0.940068 10.468430 2.161396 32 1 0 4.072596 11.757346 5.945535 33 1 0 0.833754 12.504649 3.439978 34 1 0 1.010898 8.011549 5.298137 35 1 0 -2.196968 8.913811 4.110617 36 1 0 -2.752103 7.042065 8.928910 37 1 0 -1.053386 6.815288 10.477739 38 1 0 0.587738 5.792829 12.009296 39 1 0 3.170510 4.941069 8.680819 40 1 0 1.505597 5.945994 7.138823 41 1 0 1.961098 8.762101 2.357477 42 1 0 0.371487 11.034085 -0.911206 43 1 0 -1.661405 11.585884 0.492841 44 1 0 -0.929912 11.037465 4.890383 45 1 0 -0.180548 10.044659 6.162653 46 1 0 -0.400367 6.477145 3.649368 47 1 0 -2.176680 6.447451 3.604242 48 1 0 -1.273991 7.375096 2.391688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812494 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668732 4.225584 4.795385 0.000000 5 N 5.451280 3.862152 5.505891 2.817575 0.000000 6 N 5.964346 5.162249 6.106658 3.061928 1.347863 7 N 7.638936 5.300529 5.396078 4.410411 2.188717 8 N 2.556078 5.210588 7.473497 2.814931 4.366241 9 N 9.345680 12.642512 13.320337 9.083925 10.160855 10 C 7.241117 5.820609 5.998604 4.000387 2.080186 11 C 6.592634 3.995533 5.046132 3.737481 1.346784 12 C 4.075195 2.993285 5.795369 2.416992 1.447469 13 C 4.023027 2.865488 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885196 2.438607 3.838771 15 C 3.721638 3.835011 5.633532 2.918725 5.023696 16 C 1.736111 4.167578 7.189664 2.963587 4.262296 17 C 1.717803 6.239782 9.565124 5.029762 5.927398 18 C 2.540270 6.274440 8.847242 4.135905 5.337403 19 C 8.191179 11.527677 12.412882 8.053945 9.164527 20 C 3.985440 7.569791 9.577517 4.821897 6.046010 21 C 4.698978 8.635137 10.919516 6.138331 7.032191 22 C 6.073634 9.869569 11.738884 7.028572 7.942660 23 C 6.757473 10.156288 11.350374 6.832458 7.988716 24 C 6.293040 9.274040 10.067091 5.681483 7.135715 25 C 4.977014 7.951044 9.107987 4.543376 6.112717 26 C 5.237066 2.371049 3.619214 2.352039 2.970228 27 C 6.417509 3.622820 2.345904 2.645218 3.585944 28 C 7.574560 4.074608 1.341414 4.031147 4.587906 29 C 7.795020 3.615845 2.347386 4.941261 5.063939 30 C 6.858612 2.344686 3.605920 4.790696 4.646131 31 C 5.538894 1.354749 4.061480 3.675623 3.636227 32 H 8.038743 6.894531 6.636423 4.725452 3.121263 33 H 6.754542 3.384345 4.815634 4.217489 2.135532 34 H 4.199125 4.773208 5.746701 0.972994 3.152396 35 H 2.829164 2.244250 6.199513 3.356499 4.130040 36 H 2.454820 7.142166 10.642656 6.093900 6.854162 37 H 4.420245 8.619924 11.417841 6.630126 7.275139 38 H 6.774907 10.722373 12.778839 8.048629 8.789993 39 H 7.120350 9.737206 9.938537 5.872199 7.468926 40 H 4.915379 7.350872 8.113821 3.694179 5.616568 41 H 6.586028 4.512588 2.588241 2.256095 3.703534 42 H 8.827703 4.507116 2.584710 5.983616 6.025979 43 H 7.277512 2.555261 4.507296 5.756749 5.379091 44 H 4.107134 2.295194 6.117089 3.357882 2.080395 45 H 3.526771 3.831801 6.739164 2.716425 2.043911 46 H 4.207709 4.675075 5.557533 2.569202 5.122013 47 H 3.480683 4.404619 6.602548 3.911530 5.938933 48 H 4.616641 3.535904 4.887649 3.292831 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445093 6.412496 0.000000 9 N 9.187267 11.286063 7.630625 0.000000 10 C 1.319266 1.359560 5.729214 9.974763 0.000000 11 C 2.202693 1.318435 5.644415 11.343465 2.086656 12 C 2.429665 3.600909 3.344621 10.006629 3.469312 13 C 3.282586 4.356160 2.974255 10.028007 4.252066 14 C 4.606270 5.853763 2.479595 10.053844 5.702870 15 C 5.699463 6.843740 3.168297 10.355990 6.710110 16 C 4.722618 6.413075 1.300666 8.886851 5.981883 17 C 6.062996 8.056240 2.307917 7.753811 7.380599 18 C 5.262732 7.371944 1.381134 6.861521 6.567226 19 C 8.257888 10.411257 6.490062 1.157518 9.128518 20 C 5.646130 7.875313 2.466388 5.387253 6.872046 21 C 6.556755 8.807321 3.730866 4.830888 7.746914 22 C 7.279015 9.533132 4.876362 3.507831 8.363871 23 C 7.197572 9.411551 5.083731 2.596176 8.185841 24 C 6.375766 8.542268 4.250996 3.510536 7.358263 25 C 5.544782 7.731788 2.869673 4.834194 6.657043 26 C 3.988886 4.265092 4.440780 11.390512 4.584001 27 C 4.333679 4.299251 5.228582 11.614018 4.653597 28 C 5.404167 4.840020 6.577389 12.945493 5.479043 29 C 6.098790 5.321201 7.231382 14.002401 6.168810 30 C 5.859199 5.289528 6.687664 13.825564 6.115613 31 C 4.871766 4.781377 5.350086 12.581137 5.372554 32 H 2.098721 2.151035 6.354847 9.693560 1.080432 33 H 3.230820 2.148826 6.125845 12.279257 3.148068 34 H 3.145719 4.894212 2.016431 8.195076 4.254629 35 H 5.106458 6.114421 3.321549 10.946515 6.145305 36 H 6.938838 8.957019 3.349986 7.703598 8.245750 37 H 6.922220 9.127499 4.066647 5.637191 8.139932 38 H 8.110591 10.349042 5.836238 3.483978 9.167629 39 H 6.634287 8.688128 4.894494 3.489082 7.492584 40 H 5.128646 7.204160 2.519701 5.651248 6.210535 41 H 4.121980 4.353691 4.999509 10.842399 4.442586 42 H 7.036551 6.029472 8.306981 15.014306 6.979267 43 H 6.656177 5.978977 7.432209 14.713269 6.893942 44 H 3.259955 3.978599 4.038740 10.910539 4.128325 45 H 2.506886 4.192597 2.724878 9.139336 3.744309 46 H 5.565098 6.844483 2.972864 9.620366 6.558380 47 H 6.612044 7.847646 3.467794 10.532220 7.686545 48 H 6.028851 6.828325 4.173133 11.315543 6.889989 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332642 1.550278 0.000000 14 C 4.757850 2.549513 1.560284 0.000000 15 C 5.823326 3.914571 2.549920 1.534528 0.000000 16 C 5.431437 2.956392 2.519685 1.506435 2.483362 17 C 7.213084 4.762424 4.813723 3.913962 4.678810 18 C 6.666182 4.352929 4.273116 3.670949 4.347267 19 C 10.383236 8.933381 8.947515 8.927209 9.260087 20 C 7.384660 5.330334 5.292961 4.938430 5.479214 21 C 8.370990 6.359979 6.527511 6.144264 6.769320 22 C 9.253974 7.440796 7.598709 7.344158 7.883445 23 C 9.254742 7.635142 7.637332 7.540664 7.923040 24 C 8.372335 6.804338 6.617718 6.603148 6.862519 25 C 7.391578 5.607063 5.360120 5.240021 5.551737 26 C 3.205169 2.505047 1.524031 2.531403 3.009773 27 C 3.568183 3.563118 2.535887 3.625758 3.681612 28 C 4.203049 4.693195 3.806574 4.771996 4.693532 29 C 4.523698 5.048762 4.346820 5.122780 5.147424 30 C 4.237498 4.365209 3.842853 4.415302 4.688997 31 C 3.584150 3.090219 2.554047 3.111838 3.649197 32 H 3.129567 4.454426 5.178353 6.606805 7.553479 33 H 1.081597 2.861584 3.525875 4.817424 5.837198 34 H 4.281833 2.622209 1.931532 2.536925 3.106738 35 H 4.895392 2.768315 2.165949 1.093334 2.160867 36 H 8.138475 5.720373 5.872019 4.950008 5.679393 37 H 8.606611 6.502836 6.806555 6.303108 7.046355 38 H 10.092289 8.299521 8.558212 8.276057 8.865656 39 H 8.626542 7.271470 6.969336 7.084831 7.205679 40 H 6.838646 5.127631 4.648708 4.614753 4.772574 41 H 3.859483 3.810868 2.736482 3.877214 3.825178 42 H 5.346916 6.093337 5.429672 6.175238 6.117887 43 H 4.902179 5.042142 4.687621 5.084948 5.405950 44 H 2.748660 1.091605 2.187454 2.818661 4.240886 45 H 3.314488 1.091668 2.179275 2.761071 4.184080 46 H 5.981090 4.192753 2.765394 2.163005 1.091741 47 H 6.787354 4.713556 3.502545 2.171211 1.092239 48 H 5.787576 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026316 2.502250 3.721979 1.400483 22 C 5.972771 4.403666 3.774441 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538798 4.937614 3.764482 2.456426 2.420365 25 C 4.154521 3.757124 2.486619 3.724069 1.399826 26 C 3.861388 6.237274 5.764050 10.336342 6.786024 27 C 4.890335 7.259068 6.597025 10.623136 7.434020 28 C 6.140720 8.543344 7.946925 11.972652 8.815746 29 C 6.575367 8.973372 8.566076 12.990127 9.583935 30 C 5.852804 8.173546 7.947322 12.764365 9.096513 31 C 4.503733 6.807733 6.584546 11.501006 7.754048 32 H 6.771834 7.996020 7.091441 8.940632 7.186792 33 H 5.693869 7.604689 7.196162 11.288408 8.065631 34 H 2.522481 4.278927 3.262425 7.142186 3.856185 35 H 2.120273 4.255642 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817353 2.737933 2.724185 4.589582 2.159709 38 H 6.862700 5.071777 4.650708 2.671082 3.405947 39 H 6.184733 5.877933 4.636272 2.673106 3.405342 40 H 3.772840 4.023319 2.683260 4.600322 2.149140 41 H 4.929959 7.191081 6.352625 9.895162 7.004765 42 H 7.641058 10.040350 9.644634 14.016551 10.657953 43 H 6.484418 8.709547 8.627261 13.634096 9.850247 44 H 3.351607 5.078110 4.946084 9.820955 6.065562 45 H 2.564228 3.917472 3.498397 8.054266 4.423316 46 H 2.756047 4.794572 4.179195 8.561132 5.074727 47 H 2.696660 4.495611 4.398071 9.428318 5.583291 48 H 3.437404 5.712063 5.401931 10.235708 6.524961 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043163 9.094182 9.062677 7.972174 6.755456 27 C 8.751707 9.673147 9.446130 8.242707 7.147609 28 C 10.133503 11.059487 10.815944 9.594847 8.519479 29 C 10.860036 11.885010 11.770822 10.608551 9.453290 30 C 10.304269 11.426024 11.472659 10.406416 9.166395 31 C 8.939909 10.082315 10.183421 9.165261 7.896518 32 H 7.977253 8.427330 8.140678 7.360290 6.849335 33 H 9.076981 10.046647 10.108071 9.211280 8.148975 34 H 5.175504 6.058439 5.889978 4.774796 3.598499 35 H 6.796182 8.068377 8.396179 7.547221 6.170880 36 H 2.926055 4.245386 5.259625 5.274995 4.279019 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344030 9.150909 8.790040 7.531579 6.537535 42 H 11.939717 12.955284 12.815456 11.634108 10.498753 43 H 11.007168 12.180927 12.313803 11.297207 10.025319 44 H 7.008898 8.169811 8.492920 7.736967 6.502697 45 H 5.355573 6.449323 6.740497 6.029401 4.845711 46 H 6.432145 7.417519 7.287137 6.130126 4.898583 47 H 6.784383 7.936862 8.077442 7.109364 5.797420 48 H 7.829525 8.930549 8.921501 7.809983 6.527743 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555767 5.486426 6.282378 7.062414 7.116596 33 H 3.026022 3.484132 3.852072 3.854842 3.435922 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288113 8.332779 9.610361 10.006596 9.160152 37 H 8.325701 9.172539 10.535569 11.145380 10.466052 38 H 10.066708 10.690405 12.076602 12.870372 12.364802 39 H 8.213274 8.302456 9.607619 10.716233 10.653839 40 H 5.948214 6.225149 7.577978 8.564195 8.370339 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973918 4.898680 4.949039 4.018685 45 H 3.456499 4.470858 5.686998 6.109058 5.412055 46 H 3.350397 3.701921 4.812323 5.528511 5.299703 47 H 4.010669 4.736857 5.666153 6.000052 5.444447 48 H 2.669736 3.181401 3.947200 4.292494 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411538 0.000000 33 H 2.987876 4.162497 0.000000 34 H 4.436404 4.880995 4.865397 0.000000 35 H 2.792149 7.124608 4.746488 3.537610 0.000000 36 H 7.798891 8.815381 8.533849 5.318138 5.198804 37 H 9.084044 8.440409 9.244469 5.702683 6.800869 38 H 11.008023 9.191784 10.887712 7.081062 8.937798 39 H 9.484274 7.399809 9.493924 5.053148 8.091924 40 H 7.156011 6.464150 7.559682 2.810582 5.629117 41 H 3.371464 5.128750 4.055784 3.180203 4.515089 42 H 3.388367 7.825357 4.616173 6.935453 6.025880 43 H 2.133800 7.914546 3.969328 6.558044 4.529360 44 H 2.787700 5.163009 2.714189 3.617897 2.592946 45 H 4.094693 4.590172 3.807009 2.510073 3.091215 46 H 4.293681 7.291112 6.156111 2.657914 3.062330 47 H 4.447391 8.528194 6.766044 3.933998 2.517889 48 H 3.119816 7.773027 5.643919 3.751432 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309965 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289124 4.958116 4.298251 0.000000 40 H 4.746977 4.295629 4.958571 2.481846 0.000000 41 H 8.267801 8.877829 10.191187 7.486496 5.567693 42 H 11.068918 12.228515 13.944780 11.703261 9.590508 43 H 9.643815 11.082710 13.086132 11.599308 9.274014 44 H 5.966013 7.004325 8.971532 8.267219 6.075382 45 H 4.825002 5.459913 7.269907 6.604345 4.538177 46 H 5.807182 6.867855 8.445888 6.358159 4.011374 47 H 5.388577 6.974385 8.872173 7.525507 5.128732 48 H 6.710514 8.108408 9.923104 8.076587 5.683638 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945762 4.491572 0.000000 45 H 4.550930 7.164020 6.059296 1.779292 0.000000 46 H 3.530796 6.493096 6.136211 4.755739 4.369448 47 H 4.902371 6.922402 6.029081 4.927151 4.844576 48 H 3.520050 5.196625 4.635347 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219011013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000005 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3227 384. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000015 -0.000004295 -0.000002138 2 9 -0.000001177 -0.000001850 -0.000000543 3 9 0.000001944 0.000004357 0.000001543 4 8 0.000000727 0.000001300 0.000000418 5 7 -0.000002877 0.000001120 0.000001382 6 7 -0.000003050 0.000002116 0.000002044 7 7 -0.000004140 0.000003131 0.000002731 8 7 0.000000749 -0.000001326 -0.000000882 9 7 0.000001217 0.000001545 0.000000383 10 6 -0.000003735 0.000003203 0.000002825 11 6 -0.000003443 0.000001812 0.000001916 12 6 -0.000002019 -0.000000371 0.000000445 13 6 0.000000037 0.000000025 -0.000000009 14 6 0.000000890 -0.000001567 -0.000001032 15 6 0.000002893 -0.000001183 -0.000001483 16 6 0.000000564 -0.000002200 -0.000001298 17 6 0.000000039 -0.000003914 -0.000001946 18 6 0.000000462 -0.000002278 -0.000001209 19 6 0.000001023 0.000000961 0.000000088 20 6 0.000000598 -0.000001436 -0.000000939 21 6 -0.000000158 -0.000002284 -0.000001042 22 6 0.000000027 -0.000001518 -0.000000754 23 6 0.000000949 0.000000092 -0.000000220 24 6 0.000001638 0.000000961 0.000000017 25 6 0.000001490 0.000000184 -0.000000365 26 6 0.000000243 0.000000638 0.000000246 27 6 0.000001005 0.000002262 0.000000807 28 6 0.000001239 0.000002802 0.000001019 29 6 0.000000579 0.000001861 0.000000726 30 6 -0.000000237 0.000000281 0.000000200 31 6 -0.000000363 -0.000000307 0.000000011 32 1 -0.000004071 0.000004229 0.000003352 33 1 -0.000003474 0.000001278 0.000001745 34 1 0.000000693 0.000000866 0.000000198 35 1 0.000000321 -0.000002474 -0.000001321 36 1 -0.000000278 -0.000004894 -0.000002328 37 1 -0.000000920 -0.000003483 -0.000001423 38 1 -0.000000598 -0.000002115 -0.000000864 39 1 0.000002344 0.000002191 0.000000336 40 1 0.000002065 0.000000788 -0.000000254 41 1 0.000001508 0.000003049 0.000001025 42 1 0.000000735 0.000002359 0.000000928 43 1 -0.000000727 -0.000000535 -0.000000045 44 1 -0.000002616 -0.000001270 0.000000191 45 1 -0.000002174 -0.000000861 0.000000241 46 1 0.000003438 -0.000000200 -0.000001177 47 1 0.000003503 -0.000002280 -0.000002206 48 1 0.000003123 -0.000000770 -0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004894 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000069 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 19 90 DE= -7.78D-11 DEPred=-2.00D-11 R= 3.89D+00 Trust test= 3.89D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00130 0.00269 0.00367 0.00385 0.00697 Eigenvalues --- 0.00994 0.01046 0.01166 0.01337 0.01614 Eigenvalues --- 0.01706 0.01812 0.01897 0.02081 0.02102 Eigenvalues --- 0.02150 0.02161 0.02188 0.02195 0.02201 Eigenvalues --- 0.02210 0.02217 0.02227 0.02234 0.02241 Eigenvalues --- 0.02256 0.02266 0.02274 0.02303 0.02432 Eigenvalues --- 0.02486 0.02709 0.03319 0.03775 0.04510 Eigenvalues --- 0.04965 0.04968 0.05399 0.05560 0.05666 Eigenvalues --- 0.05731 0.05943 0.06512 0.06824 0.07729 Eigenvalues --- 0.07998 0.08254 0.08568 0.09396 0.12767 Eigenvalues --- 0.15118 0.15265 0.15867 0.15939 0.15981 Eigenvalues --- 0.15993 0.15998 0.16001 0.16002 0.16006 Eigenvalues --- 0.16015 0.16022 0.16123 0.16775 0.17666 Eigenvalues --- 0.18764 0.19752 0.21605 0.21970 0.22030 Eigenvalues --- 0.22899 0.22961 0.23195 0.23750 0.24087 Eigenvalues --- 0.24610 0.24662 0.24836 0.24947 0.24992 Eigenvalues --- 0.25199 0.25295 0.25929 0.26371 0.27994 Eigenvalues --- 0.29114 0.29459 0.29611 0.30626 0.32112 Eigenvalues --- 0.33270 0.33582 0.34315 0.34511 0.34673 Eigenvalues --- 0.34683 0.34724 0.35009 0.35395 0.35482 Eigenvalues --- 0.35501 0.35535 0.35544 0.35605 0.35696 Eigenvalues --- 0.35788 0.35921 0.36320 0.36396 0.37380 Eigenvalues --- 0.38505 0.39036 0.40203 0.42495 0.42571 Eigenvalues --- 0.43024 0.43675 0.45800 0.45967 0.46477 Eigenvalues --- 0.46877 0.46997 0.47135 0.47428 0.47787 Eigenvalues --- 0.48094 0.48559 0.50471 0.50618 0.52753 Eigenvalues --- 0.53158 0.53973 0.54460 0.56782 0.60136 Eigenvalues --- 0.64735 0.69068 1.29883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.07531468D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75366 0.24634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 -0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 -0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 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0.00000 0.00000 0.00000 3.13890 D97 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13493 D99 3.13849 0.00000 0.00000 -0.00000 -0.00000 3.13849 D100 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D101 -3.10764 -0.00000 0.00000 0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 -0.00000 0.00000 0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 0.00000 -0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 0.00000 -0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 -0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 0.00000 -0.00000 0.00000 0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 -0.00000 0.00000 0.00000 -0.00164 D116 3.13847 0.00000 -0.00000 0.00000 0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.490168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963351 7.933991 6.651638 2 9 0 -2.033485 10.791894 2.892937 3 9 0 2.330431 9.570811 -0.073274 4 8 0 1.107538 8.410838 4.416126 5 7 0 1.139989 11.152625 5.064389 6 7 0 2.168738 10.875924 5.890130 7 7 0 2.738541 12.508528 4.434594 8 7 0 -0.478882 7.355818 6.488332 9 7 0 3.707015 4.241685 12.056715 10 6 0 3.100284 11.713522 5.476472 11 6 0 1.500088 12.121386 4.200873 12 6 0 -0.086701 10.387085 5.130328 13 6 0 -0.047051 9.169790 4.171170 14 6 0 -1.327774 8.298339 4.357739 15 6 0 -1.293613 7.068921 3.440057 16 6 0 -1.457887 7.852548 5.790808 17 6 0 -2.195275 7.250128 8.027587 18 6 0 -0.874476 7.014118 7.766721 19 6 0 2.936085 4.714000 11.333919 20 6 0 0.108862 6.431825 8.698279 21 6 0 -0.140716 6.388276 10.075655 22 6 0 0.780879 5.823530 10.942995 23 6 0 1.975862 5.299558 10.436794 24 6 0 2.241292 5.346997 9.064424 25 6 0 1.310572 5.910804 8.204373 26 6 0 0.048633 9.668731 2.734308 27 6 0 1.163734 9.371492 1.952153 28 6 0 1.248235 9.869668 0.660842 29 6 0 0.260974 10.664941 0.101221 30 6 0 -0.856146 10.968316 0.872961 31 6 0 -0.940072 10.468425 2.161390 32 1 0 4.072578 11.757370 5.945573 33 1 0 0.833785 12.504619 3.439936 34 1 0 1.010894 8.011560 5.298144 35 1 0 -2.196969 8.913816 4.110621 36 1 0 -2.752097 7.042086 8.928920 37 1 0 -1.053395 6.815255 10.477741 38 1 0 0.587729 5.792786 12.009290 39 1 0 3.170521 4.941088 8.680814 40 1 0 1.505609 5.946024 7.138825 41 1 0 1.961098 8.762102 2.357482 42 1 0 0.371485 11.034065 -0.911215 43 1 0 -1.661409 11.585868 0.492828 44 1 0 -0.929916 11.037478 4.890371 45 1 0 -0.180557 10.044677 6.162649 46 1 0 -0.400365 6.477151 3.649375 47 1 0 -2.176678 6.447452 3.604254 48 1 0 -1.273994 7.375097 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812493 0.000000 3 F 8.713653 5.416015 0.000000 4 O 4.668728 4.225583 4.795385 0.000000 5 N 5.451271 3.862158 5.505895 2.817569 0.000000 6 N 5.964327 5.162257 6.106689 3.061941 1.347863 7 N 7.638928 5.300544 5.396074 4.410394 2.188717 8 N 2.556078 5.210592 7.473494 2.814930 4.366246 9 N 9.345681 12.642523 13.320330 9.083926 10.160873 10 C 7.241100 5.820621 5.998631 4.000387 2.080186 11 C 6.592632 3.995545 5.046111 3.737459 1.346784 12 C 4.075189 2.993285 5.795369 2.416991 1.447469 13 C 4.023024 2.865487 4.881449 1.403242 2.477608 14 C 2.840745 2.976825 5.885196 2.438608 3.838770 15 C 3.721642 3.835007 5.633529 2.918729 5.023695 16 C 1.736111 4.167579 7.189662 2.963586 4.262294 17 C 1.717803 6.239785 9.565121 5.029758 5.927395 18 C 2.540271 6.274445 8.847239 4.135903 5.337407 19 C 8.191180 11.527688 12.412876 8.053946 9.164543 20 C 3.985440 7.569798 9.577513 4.821896 6.046018 21 C 4.698978 8.635153 10.919518 6.138336 7.032212 22 C 6.073635 9.869585 11.738884 7.028576 7.942683 23 C 6.757475 10.156298 11.350368 6.832459 7.988730 24 C 6.293042 9.274042 10.067079 5.681478 7.135717 25 C 4.977015 7.951044 9.107975 4.543369 6.112715 26 C 5.237064 2.371049 3.619214 2.352039 2.970232 27 C 6.417507 3.622820 2.345904 2.645218 3.585947 28 C 7.574558 4.074608 1.341414 4.031146 4.587911 29 C 7.795019 3.615845 2.347386 4.941261 5.063946 30 C 6.858611 2.344686 3.605920 4.790696 4.646138 31 C 5.538893 1.354749 4.061481 3.675623 3.636233 32 H 8.038722 6.894544 6.636463 4.725458 3.121263 33 H 6.754547 3.384357 4.815581 4.217456 2.135532 34 H 4.199117 4.773208 5.746700 0.972994 3.152395 35 H 2.829163 2.244250 6.199514 3.356499 4.130040 36 H 2.454819 7.142167 10.642652 6.093896 6.854157 37 H 4.420245 8.619946 11.417849 6.630135 7.275169 38 H 6.774907 10.722394 12.778843 8.048635 8.790023 39 H 7.120351 9.737203 9.938518 5.872191 7.468921 40 H 4.915381 7.350864 8.113802 3.694165 5.616552 41 H 6.586025 4.512588 2.588241 2.256095 3.703534 42 H 8.827702 4.507116 2.584710 5.983616 6.025985 43 H 7.277513 2.555261 4.507296 5.756748 5.379099 44 H 4.107134 2.295195 6.117087 3.357882 2.080396 45 H 3.526761 3.831799 6.739165 2.716424 2.043909 46 H 4.207714 4.675070 5.557526 2.569206 5.122012 47 H 3.480689 4.404616 6.602546 3.911533 5.938933 48 H 4.616644 3.535897 4.887649 3.292837 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445097 6.412493 0.000000 9 N 9.187284 11.286069 7.630625 0.000000 10 C 1.319265 1.359560 5.729213 9.974771 0.000000 11 C 2.202693 1.318435 5.644416 11.343476 2.086656 12 C 2.429664 3.600910 3.344632 10.006651 3.469312 13 C 3.282596 4.356154 2.974259 10.028013 4.252071 14 C 4.606274 5.853760 2.479595 10.053844 5.702871 15 C 5.699474 6.843734 3.168292 10.355980 6.710115 16 C 4.722613 6.413070 1.300666 8.886852 5.981877 17 C 6.062980 8.056234 2.307917 7.753813 7.380584 18 C 5.262727 7.371940 1.381134 6.861522 6.567219 19 C 8.257903 10.411262 6.490063 1.157518 9.128524 20 C 5.646132 7.875312 2.466389 5.387254 6.872043 21 C 6.556766 8.807336 3.730869 4.830889 7.746923 22 C 7.279030 9.533148 4.876364 3.507831 8.363882 23 C 7.197584 9.411553 5.083731 2.596176 8.185845 24 C 6.375770 8.542254 4.250995 3.510536 7.358254 25 C 5.544780 7.731771 2.869670 4.834195 6.657030 26 C 3.988906 4.265093 4.440781 11.390516 4.584017 27 C 4.333706 4.299247 5.228581 11.614016 4.653618 28 C 5.404195 4.840020 6.577387 12.945490 5.479067 29 C 6.098815 5.321209 7.231381 14.002401 6.168835 30 C 5.859219 5.289542 6.687665 13.825569 6.115635 31 C 4.871782 4.781387 5.350089 12.581143 5.372571 32 H 2.098721 2.151035 6.354844 9.693565 1.080432 33 H 3.230820 2.148826 6.125844 12.279267 3.148068 34 H 3.145732 4.894200 2.016428 8.195079 4.254629 35 H 5.106459 6.114423 3.321550 10.946517 6.145307 36 H 6.938817 8.957012 3.349986 7.703601 8.245731 37 H 6.922235 9.127527 4.066651 5.637191 8.139948 38 H 8.110611 10.349067 5.836241 3.483979 9.167647 39 H 6.634287 8.688103 4.894491 3.489083 7.492569 40 H 5.128635 7.204126 2.519696 5.651248 6.210510 41 H 4.122008 4.353678 4.999506 10.842394 4.442603 42 H 7.036577 6.029483 8.306980 15.014306 6.979294 43 H 6.656194 5.978995 7.432211 14.713276 6.893964 44 H 3.259950 3.978605 4.038754 10.910564 4.128325 45 H 2.506876 4.192596 2.724891 9.139363 3.744303 46 H 5.565112 6.844472 2.972860 9.620355 6.558384 47 H 6.612052 7.847641 3.467787 10.532205 7.686548 48 H 6.028867 6.828322 4.173130 11.315535 6.889999 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332632 1.550278 0.000000 14 C 4.757846 2.549513 1.560284 0.000000 15 C 5.823316 3.914571 2.549921 1.534528 0.000000 16 C 5.431435 2.956394 2.519685 1.506435 2.483362 17 C 7.213085 4.762425 4.813722 3.913961 4.678810 18 C 6.666184 4.352938 4.273119 3.670949 4.347264 19 C 10.383246 8.933402 8.947521 8.927209 9.260078 20 C 7.384664 5.330348 5.292965 4.938430 5.479208 21 C 8.371012 6.360004 6.527522 6.144267 6.769314 22 C 9.253996 7.440822 7.598719 7.344161 7.883438 23 C 9.254750 7.635161 7.637337 7.540664 7.923032 24 C 8.372326 6.804348 6.617718 6.603146 6.862512 25 C 7.391566 5.607068 5.360117 5.240018 5.551731 26 C 3.205160 2.505047 1.524031 2.531403 3.009771 27 C 3.568164 3.563119 2.535887 3.625757 3.681610 28 C 4.203033 4.693195 3.806573 4.771996 4.693529 29 C 4.523691 5.048762 4.346820 5.122779 5.147420 30 C 4.237500 4.365209 3.842852 4.415302 4.688992 31 C 3.584153 3.090218 2.554047 3.111838 3.649193 32 H 3.129567 4.454426 5.178361 6.606809 7.553488 33 H 1.081597 2.861585 3.525856 4.817416 5.837177 34 H 4.281819 2.622212 1.931532 2.536922 3.106736 35 H 4.895394 2.768313 2.165949 1.093334 2.160867 36 H 8.138476 5.720373 5.872017 4.950007 5.679394 37 H 8.606646 6.502868 6.806570 6.303114 7.046349 38 H 10.092321 8.299552 8.558226 8.276061 8.865648 39 H 8.626522 7.271474 6.969331 7.084827 7.205671 40 H 6.838617 5.127625 4.648699 4.614747 4.772570 41 H 3.859457 3.810869 2.736482 3.877213 3.825177 42 H 5.346911 6.093337 5.429671 6.175237 6.117883 43 H 4.902188 5.042142 4.687620 5.084948 5.405945 44 H 2.748669 1.091605 2.187455 2.818665 4.240889 45 H 3.314491 1.091668 2.179275 2.761069 4.184080 46 H 5.981074 4.192754 2.765394 2.163005 1.091741 47 H 6.787347 4.713556 3.502546 2.171211 1.092239 48 H 5.787565 4.240500 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738447 6.610191 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229741 0.000000 21 C 4.715819 3.026315 2.502250 3.721980 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420822 23 C 6.316137 5.196862 4.265376 1.438659 2.791084 24 C 5.538797 4.937617 3.764483 2.456426 2.420365 25 C 4.154519 3.757127 2.486619 3.724069 1.399826 26 C 3.861388 6.237273 5.764051 10.336346 6.786025 27 C 4.890334 7.259065 6.597024 10.623135 7.434018 28 C 6.140718 8.543342 7.946923 11.972649 8.815744 29 C 6.575366 8.973371 8.566076 12.990128 9.583935 30 C 5.852805 8.173547 7.947324 12.764370 9.096516 31 C 4.503734 6.807734 6.584549 11.501012 7.754052 32 H 6.771827 7.995999 7.091429 8.940635 7.186784 33 H 5.693867 7.604698 7.196168 11.288418 8.065638 34 H 2.522476 4.278921 3.262421 7.142188 3.856183 35 H 2.120273 4.255642 4.327229 9.806260 5.702959 36 H 3.489925 1.079692 2.208382 6.599956 2.934400 37 H 4.817358 2.737929 2.724185 4.589581 2.159709 38 H 6.862703 5.071776 4.650708 2.671082 3.405947 39 H 6.184731 5.877936 4.636272 2.673106 3.405342 40 H 3.772837 4.023323 2.683260 4.600322 2.149140 41 H 4.929956 7.191077 6.352621 9.895158 7.004761 42 H 7.641057 10.040349 9.644634 14.016551 10.657953 43 H 6.484419 8.709550 8.627264 13.634103 9.850251 44 H 3.351615 5.078118 4.946099 9.820980 6.065581 45 H 2.564228 3.917472 3.498409 8.054292 4.423334 46 H 2.756048 4.794574 4.179193 8.561122 5.074722 47 H 2.696659 4.495610 4.398065 9.428304 5.583281 48 H 3.437403 5.712062 5.401928 10.235701 6.524957 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043172 9.094190 9.062680 7.972170 6.755450 27 C 8.751712 9.673151 9.446128 8.242699 7.147599 28 C 10.133508 11.059490 10.815942 9.594837 8.519469 29 C 10.860044 11.885017 11.770822 10.608543 9.453282 30 C 10.304280 11.426034 11.472663 10.406412 9.166389 31 C 8.939921 10.082326 10.183426 9.165259 7.896515 32 H 7.977255 8.427334 8.140677 7.360280 6.849320 33 H 9.077008 10.046673 10.108080 9.211270 8.148962 34 H 5.175508 6.058443 5.889979 4.774792 3.598493 35 H 6.796187 8.068381 8.396180 7.547219 6.170877 36 H 2.926052 4.245385 5.259628 5.275000 4.279024 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395725 3.874526 3.393473 2.146624 1.083823 41 H 8.344032 9.150910 8.790035 7.531568 6.537523 42 H 11.939724 12.955291 12.815456 11.634100 10.498744 43 H 11.007182 12.180940 12.313809 11.297205 10.025315 44 H 7.008929 8.169843 8.492943 7.736980 6.502706 45 H 5.355602 6.449353 6.740521 6.029415 4.845721 46 H 6.432138 7.417509 7.287128 6.130118 4.898577 47 H 6.784370 7.936847 8.077429 7.109354 5.797413 48 H 7.829520 8.930543 8.921494 7.809977 6.527738 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555787 5.486456 6.282414 7.062449 7.116623 33 H 3.025993 3.484085 3.852025 3.854808 3.435906 34 H 3.200846 3.615028 5.001346 5.883095 5.640079 35 H 2.739866 4.020296 4.968306 5.018288 4.062170 36 H 7.288112 8.332776 9.610359 10.006595 9.160153 37 H 8.325716 9.172549 10.535580 11.145394 10.466070 38 H 10.066721 10.690413 12.076610 12.870383 12.364818 39 H 8.213265 8.302442 9.607603 10.716220 10.653830 40 H 5.948201 6.225132 7.577960 8.564179 8.370326 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973917 4.898678 4.949037 4.018683 45 H 3.456499 4.470858 5.686998 6.109057 5.412054 46 H 3.350392 3.701915 4.812316 5.528503 5.299696 47 H 4.010667 4.736855 5.666151 6.000050 5.444445 48 H 2.669734 3.181401 3.947198 4.292490 3.923311 31 32 33 34 35 31 C 0.000000 32 H 6.411559 0.000000 33 H 2.987865 4.162497 0.000000 34 H 4.436404 4.881000 4.865376 0.000000 35 H 2.792150 7.124611 4.746489 3.537607 0.000000 36 H 7.798891 8.815354 8.533860 5.318132 5.198803 37 H 9.084062 8.440417 9.244512 5.702689 6.800878 38 H 11.008039 9.191795 10.887749 7.081067 8.937804 39 H 9.484267 7.399794 9.493900 5.053142 8.091921 40 H 7.155999 6.464126 7.559649 2.810568 5.629111 41 H 3.371465 5.128779 4.055733 3.180202 4.515089 42 H 3.388367 7.825395 4.616141 6.935453 6.025881 43 H 2.133801 7.914573 3.969326 6.558044 4.529361 44 H 2.787699 5.163008 2.714205 3.617901 2.592948 45 H 4.094691 4.590164 3.807016 2.510078 3.091210 46 H 4.293676 7.291122 6.156083 2.657913 3.062331 47 H 4.447389 8.528200 6.766029 3.933994 2.517889 48 H 3.119811 7.773043 5.643894 3.751432 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309954 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289130 4.958116 4.298251 0.000000 40 H 4.746984 4.295629 4.958570 2.481846 0.000000 41 H 8.267797 8.877836 10.191191 7.486479 5.567675 42 H 11.068917 12.228530 13.944791 11.703246 9.590492 43 H 9.643817 11.082731 13.086150 11.599300 9.274002 44 H 5.966019 7.004364 8.971569 8.267225 6.075379 45 H 4.825001 5.459948 7.269942 6.604355 4.538175 46 H 5.807185 6.867848 8.445878 6.358151 4.011370 47 H 5.388577 6.974372 8.872157 7.525499 5.128729 48 H 6.710514 8.108405 9.923097 8.076579 5.683633 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945760 4.491570 0.000000 45 H 4.550931 7.164020 6.059295 1.779293 0.000000 46 H 3.530792 6.493088 6.136205 4.755742 4.369451 47 H 4.902370 6.922399 6.029078 4.927154 4.844575 48 H 3.520053 5.196620 4.635340 4.446887 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367496 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217229576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000030 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2366 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2186 1138. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000083 -0.000004400 -0.000002095 2 9 -0.000001196 -0.000001820 -0.000000514 3 9 0.000001967 0.000004358 0.000001548 4 8 0.000000743 0.000001163 0.000000431 5 7 -0.000003048 0.000001188 0.000001383 6 7 -0.000002762 0.000001615 0.000001910 7 7 -0.000004201 0.000003147 0.000002995 8 7 0.000000967 -0.000001325 -0.000000914 9 7 0.000001240 0.000001562 0.000000437 10 6 -0.000003713 0.000003456 0.000002566 11 6 -0.000003527 0.000001948 0.000001994 12 6 -0.000001896 -0.000000364 0.000000416 13 6 -0.000000121 -0.000000116 0.000000223 14 6 0.000001071 -0.000001405 -0.000001017 15 6 0.000002731 -0.000001185 -0.000001477 16 6 0.000000443 -0.000002181 -0.000001264 17 6 -0.000000064 -0.000003911 -0.000001840 18 6 0.000000335 -0.000002217 -0.000001291 19 6 0.000001167 0.000000841 0.000000145 20 6 0.000000474 -0.000001423 -0.000000843 21 6 -0.000000201 -0.000002168 -0.000000988 22 6 -0.000000227 -0.000001342 -0.000000645 23 6 0.000000923 0.000000111 -0.000000148 24 6 0.000001616 0.000000959 -0.000000381 25 6 0.000001628 0.000000019 -0.000000466 26 6 0.000000285 0.000000752 0.000000169 27 6 0.000001091 0.000002198 0.000000798 28 6 0.000001161 0.000002858 0.000000901 29 6 0.000000582 0.000001881 0.000000762 30 6 -0.000000166 0.000000259 0.000000216 31 6 -0.000000402 -0.000000287 -0.000000206 32 1 -0.000004099 0.000004145 0.000003346 33 1 -0.000003492 0.000001391 0.000001796 34 1 0.000000709 0.000000887 0.000000134 35 1 0.000000334 -0.000002517 -0.000001325 36 1 -0.000000257 -0.000004900 -0.000002306 37 1 -0.000000860 -0.000003431 -0.000001415 38 1 -0.000000576 -0.000002055 -0.000000793 39 1 0.000002404 0.000002103 0.000000316 40 1 0.000002062 0.000000739 -0.000000273 41 1 0.000001487 0.000003032 0.000001042 42 1 0.000000748 0.000002364 0.000000949 43 1 -0.000000739 -0.000000530 -0.000000008 44 1 -0.000002626 -0.000001321 0.000000177 45 1 -0.000002303 -0.000000842 0.000000309 46 1 0.000003523 -0.000000206 -0.000001136 47 1 0.000003566 -0.000002238 -0.000002221 48 1 0.000003136 -0.000000793 -0.000001397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004900 RMS 0.000001852 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 0.000000097 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 19 91 DE= 4.55D-11 DEPred=-2.49D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00158 0.00268 0.00356 0.00387 0.00671 Eigenvalues --- 0.00831 0.01005 0.01170 0.01336 0.01621 Eigenvalues --- 0.01660 0.01812 0.01899 0.02083 0.02103 Eigenvalues --- 0.02151 0.02160 0.02187 0.02196 0.02202 Eigenvalues --- 0.02210 0.02216 0.02229 0.02235 0.02241 Eigenvalues --- 0.02258 0.02266 0.02272 0.02302 0.02426 Eigenvalues --- 0.02486 0.02661 0.03281 0.03712 0.04533 Eigenvalues --- 0.04939 0.04982 0.05467 0.05549 0.05644 Eigenvalues --- 0.05674 0.05907 0.06530 0.06843 0.07311 Eigenvalues --- 0.08102 0.08252 0.08568 0.09543 0.12830 Eigenvalues --- 0.14471 0.15379 0.15849 0.15948 0.15979 Eigenvalues --- 0.15993 0.16000 0.16001 0.16005 0.16012 Eigenvalues --- 0.16016 0.16039 0.16145 0.16798 0.17678 Eigenvalues --- 0.18842 0.19895 0.21412 0.21940 0.22023 Eigenvalues --- 0.22821 0.22925 0.23247 0.23760 0.24218 Eigenvalues --- 0.24613 0.24685 0.24892 0.24989 0.24992 Eigenvalues --- 0.25180 0.25337 0.25939 0.26369 0.27935 Eigenvalues --- 0.29156 0.29466 0.29592 0.30560 0.32103 Eigenvalues --- 0.33248 0.33827 0.34114 0.34563 0.34613 Eigenvalues --- 0.34690 0.34722 0.35013 0.35401 0.35486 Eigenvalues --- 0.35513 0.35543 0.35567 0.35597 0.35696 Eigenvalues --- 0.35791 0.35921 0.36247 0.36378 0.37774 Eigenvalues --- 0.38756 0.39053 0.40204 0.42529 0.42547 Eigenvalues --- 0.43090 0.43543 0.45802 0.45889 0.46520 Eigenvalues --- 0.46917 0.47050 0.47277 0.47687 0.47808 Eigenvalues --- 0.48089 0.49533 0.50341 0.50680 0.52436 Eigenvalues --- 0.53180 0.54125 0.54435 0.56746 0.60091 Eigenvalues --- 0.64715 0.68360 1.29990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.11541244D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46207 0.53793 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 -0.00000 0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62108 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 -0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 -0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10638 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 -0.00000 0.00000 0.00000 1.78654 A8 1.95550 -0.00000 -0.00000 0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 -0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 -0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 -0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 -0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 -0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 0.00000 -0.00000 0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 0.00000 -0.00000 0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 -0.00000 0.00000 1.88716 A30 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 -0.00000 -0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 -0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 -0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 -0.00000 -0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 -0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 -0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 -0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 -0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 -0.00000 0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10563 0.00000 -0.00000 0.00000 -0.00000 2.10562 A52 2.09693 0.00000 -0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 -0.00000 -0.00000 -0.00000 -0.00000 2.08748 A55 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D116 3.13847 -0.00000 -0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 -0.00000 0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.585799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963361 7.933955 6.651624 2 9 0 -2.033478 10.791905 2.892949 3 9 0 2.330426 9.570815 -0.073278 4 8 0 1.107535 8.410822 4.416118 5 7 0 1.139998 11.152612 5.064392 6 7 0 2.168762 10.875892 5.890108 7 7 0 2.738540 12.508525 4.434596 8 7 0 -0.478884 7.355819 6.488331 9 7 0 3.707020 4.241725 12.056731 10 6 0 3.100301 11.713498 5.476452 11 6 0 1.500083 12.121390 4.200890 12 6 0 -0.086692 10.387073 5.130334 13 6 0 -0.047050 9.169783 4.171169 14 6 0 -1.327777 8.298338 4.357736 15 6 0 -1.293623 7.068923 3.440049 16 6 0 -1.457891 7.852539 5.790803 17 6 0 -2.195285 7.250096 8.027575 18 6 0 -0.874481 7.014107 7.766716 19 6 0 2.936088 4.714031 11.333931 20 6 0 0.108859 6.431825 8.698278 21 6 0 -0.140721 6.388282 10.075654 22 6 0 0.780876 5.823546 10.942998 23 6 0 1.975863 5.299578 10.436802 24 6 0 2.241295 5.347012 9.064431 25 6 0 1.310573 5.910809 8.204376 26 6 0 0.048634 9.668732 2.734310 27 6 0 1.163732 9.371491 1.952151 28 6 0 1.248232 9.869674 0.660842 29 6 0 0.260975 10.664955 0.101227 30 6 0 -0.856142 10.968332 0.872971 31 6 0 -0.940068 10.468434 2.161398 32 1 0 4.072604 11.757335 5.945536 33 1 0 0.833767 12.504641 3.439972 34 1 0 1.010896 8.011549 5.298137 35 1 0 -2.196969 8.913820 4.110623 36 1 0 -2.752110 7.042041 8.928903 37 1 0 -1.053402 6.815259 10.477736 38 1 0 0.587725 5.792807 12.009293 39 1 0 3.170527 4.941107 8.680825 40 1 0 1.505612 5.946024 7.138828 41 1 0 1.961093 8.762096 2.357475 42 1 0 0.371485 11.034084 -0.911207 43 1 0 -1.661403 11.585889 0.492843 44 1 0 -0.929907 11.037469 4.890385 45 1 0 -0.180545 10.044660 6.162654 46 1 0 -0.400376 6.477150 3.649362 47 1 0 -2.176690 6.447458 3.604244 48 1 0 -1.274005 7.375105 2.391688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812504 0.000000 3 F 8.713655 5.416015 0.000000 4 O 4.668735 4.225584 4.795385 0.000000 5 N 5.451295 3.862152 5.505892 2.817575 0.000000 6 N 5.964359 5.162251 6.106663 3.061931 1.347864 7 N 7.638952 5.300530 5.396075 4.410407 2.188717 8 N 2.556078 5.210588 7.473496 2.814929 4.366236 9 N 9.345680 12.642510 13.320335 9.083923 10.160845 10 C 7.241131 5.820610 5.998608 4.000387 2.080186 11 C 6.592650 3.995534 5.046128 3.737477 1.346784 12 C 4.075210 2.993285 5.795370 2.416992 1.447469 13 C 4.023033 2.865488 4.881449 1.403242 2.477608 14 C 2.840745 2.976826 5.885196 2.438607 3.838770 15 C 3.721629 3.835009 5.633529 2.918726 5.023696 16 C 1.736111 4.167581 7.189663 2.963587 4.262298 17 C 1.717803 6.239789 9.565124 5.029764 5.927410 18 C 2.540270 6.274443 8.847242 4.135905 5.337407 19 C 8.191179 11.527676 12.412880 8.053944 9.164518 20 C 3.985440 7.569792 9.577516 4.821896 6.046008 21 C 4.698978 8.635142 10.919519 6.138336 7.032200 22 C 6.073634 9.869573 11.738887 7.028576 7.942665 23 C 6.757474 10.156288 11.350372 6.832457 7.988709 24 C 6.293041 9.274035 10.067084 5.681476 7.135697 25 C 4.977015 7.951040 9.107980 4.543368 6.112700 26 C 5.237071 2.371049 3.619214 2.352038 2.970229 27 C 6.417512 3.622820 2.345904 2.645218 3.585945 28 C 7.574562 4.074608 1.341414 4.031146 4.587908 29 C 7.795023 3.615845 2.347386 4.941261 5.063941 30 C 6.858617 2.344686 3.605920 4.790696 4.646132 31 C 5.538901 1.354749 4.061480 3.675623 3.636227 32 H 8.038756 6.894532 6.636428 4.725452 3.121263 33 H 6.754558 3.384345 4.815625 4.217483 2.135532 34 H 4.199127 4.773208 5.746700 0.972994 3.152393 35 H 2.829165 2.244251 6.199514 3.356498 4.130038 36 H 2.454820 7.142174 10.642656 6.093903 6.854177 37 H 4.420244 8.619933 11.417849 6.630135 7.275158 38 H 6.774906 10.722379 12.778845 8.048635 8.790004 39 H 7.120350 9.737198 9.938525 5.872188 7.468898 40 H 4.915380 7.350864 8.113809 3.694164 5.616539 41 H 6.586029 4.512588 2.588241 2.256095 3.703534 42 H 8.827706 4.507116 2.584710 5.983615 6.025980 43 H 7.277519 2.555261 4.507296 5.756748 5.379092 44 H 4.107151 2.295195 6.117090 3.357882 2.080395 45 H 3.526788 3.831802 6.739165 2.716425 2.043910 46 H 4.207701 4.675071 5.557525 2.569202 5.122013 47 H 3.480668 4.404619 6.602546 3.911530 5.938933 48 H 4.616632 3.535899 4.887650 3.292835 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445088 6.412490 0.000000 9 N 9.187254 11.286048 7.630625 0.000000 10 C 1.319266 1.359559 5.729209 9.974747 0.000000 11 C 2.202693 1.318435 5.644410 11.343453 2.086656 12 C 2.429665 3.600909 3.344618 10.006624 3.469312 13 C 3.282587 4.356158 2.974254 10.028005 4.252066 14 C 4.606271 5.853761 2.479596 10.053845 5.702869 15 C 5.699466 6.843737 3.168302 10.355998 6.710110 16 C 4.722619 6.413076 1.300666 8.886852 5.981884 17 C 6.063007 8.056252 2.307917 7.753812 7.380611 18 C 5.262734 7.371946 1.381134 6.861522 6.567228 19 C 8.257877 10.411243 6.490062 1.157518 9.128503 20 C 5.646127 7.875310 2.466389 5.387254 6.872042 21 C 6.556764 8.807330 3.730867 4.830889 7.746923 22 C 7.279019 9.533137 4.876362 3.507831 8.363875 23 C 7.197563 9.411539 5.083731 2.596176 8.185829 24 C 6.375744 8.542242 4.250996 3.510536 7.358236 25 C 5.544761 7.731765 2.869672 4.834194 6.657019 26 C 3.988890 4.265091 4.440779 11.390510 4.584003 27 C 4.333684 4.299249 5.228581 11.614015 4.653600 28 C 5.404172 4.840018 6.577388 12.945490 5.479046 29 C 6.098794 5.321200 7.231381 14.002399 6.168813 30 C 5.859202 5.289529 6.687663 13.825562 6.115615 31 C 4.871768 4.781377 5.350086 12.581135 5.372555 32 H 2.098721 2.151035 6.354841 9.693541 1.080432 33 H 3.230820 2.148826 6.125840 12.279246 3.148068 34 H 3.145719 4.894207 2.016429 8.195074 4.254626 35 H 5.106457 6.114419 3.321548 10.946515 6.145304 36 H 6.938852 8.957036 3.349986 7.703599 8.245766 37 H 6.922240 9.127521 4.066648 5.637191 8.139953 38 H 8.110602 10.349054 5.836239 3.483979 9.167641 39 H 6.634253 8.688089 4.894493 3.489083 7.492545 40 H 5.128612 7.204124 2.519700 5.651248 6.210498 41 H 4.121985 4.353687 4.999507 10.842397 4.442588 42 H 7.036555 6.029472 8.306980 15.014304 6.979270 43 H 6.656180 5.978978 7.432209 14.713266 6.893944 44 H 3.259954 3.978600 4.038738 10.910533 4.128325 45 H 2.506884 4.192597 2.724874 9.139330 3.744308 46 H 5.565101 6.844478 2.972872 9.620378 6.558380 47 H 6.612046 7.847644 3.467798 10.532228 7.686545 48 H 6.028856 6.828324 4.173138 11.315553 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332640 1.550278 0.000000 14 C 4.757848 2.549512 1.560283 0.000000 15 C 5.823323 3.914571 2.549920 1.534528 0.000000 16 C 5.431438 2.956394 2.519686 1.506435 2.483361 17 C 7.213097 4.762435 4.813727 3.913962 4.678805 18 C 6.666184 4.352933 4.273118 3.670949 4.347268 19 C 10.383225 8.933376 8.947513 8.927211 9.260095 20 C 7.384657 5.330333 5.292961 4.938431 5.479218 21 C 8.370999 6.359987 6.527516 6.144266 6.769322 22 C 9.253979 7.440801 7.598712 7.344160 7.883449 23 C 9.254733 7.635138 7.637330 7.540665 7.923047 24 C 8.372314 6.804326 6.617712 6.603149 6.862529 25 C 7.391559 5.607051 5.360113 5.240021 5.551746 26 C 3.205167 2.505047 1.524031 2.531403 3.009772 27 C 3.568179 3.563119 2.535887 3.625757 3.681610 28 C 4.203045 4.693195 3.806573 4.771996 4.693530 29 C 4.523696 5.048763 4.346820 5.122780 5.147421 30 C 4.237497 4.365209 3.842853 4.415302 4.688994 31 C 3.584149 3.090219 2.554047 3.111838 3.649195 32 H 3.129567 4.454426 5.178354 6.606805 7.553480 33 H 1.081597 2.861584 3.525871 4.817422 5.837192 34 H 4.281828 2.622207 1.931531 2.536925 3.106742 35 H 4.895391 2.768313 2.165949 1.093334 2.160867 36 H 8.138491 5.720386 5.872024 4.950007 5.679386 37 H 8.606632 6.502852 6.806564 6.303110 7.046353 38 H 10.092301 8.299530 8.558218 8.276059 8.865658 39 H 8.626510 7.271452 6.969326 7.084831 7.205691 40 H 6.838615 5.127610 4.648696 4.614752 4.772587 41 H 3.859477 3.810869 2.736482 3.877213 3.825177 42 H 5.346914 6.093338 5.429672 6.175237 6.117884 43 H 4.902179 5.042142 4.687621 5.084948 5.405947 44 H 2.748661 1.091605 2.187454 2.818662 4.240886 45 H 3.314489 1.091668 2.179275 2.761070 4.184081 46 H 5.981085 4.192753 2.765393 2.163005 1.091741 47 H 6.787352 4.713556 3.502545 2.171212 1.092239 48 H 5.787573 4.240501 2.809421 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721980 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538798 4.937615 3.764482 2.456426 2.420365 25 C 4.154521 3.757125 2.486619 3.724069 1.399826 26 C 3.861389 6.237277 5.764051 10.336340 6.786023 27 C 4.890335 7.259070 6.597026 10.623134 7.434019 28 C 6.140719 8.543345 7.946925 11.972650 8.815745 29 C 6.575367 8.973375 8.566077 12.990125 9.583935 30 C 5.852806 8.173551 7.947323 12.764363 9.096513 31 C 4.503735 6.807738 6.584548 11.501005 7.754049 32 H 6.771835 7.996031 7.091442 8.940615 7.186788 33 H 5.693870 7.604702 7.196165 11.288398 8.065629 34 H 2.522481 4.278929 3.262425 7.142184 3.856184 35 H 2.120273 4.255643 4.327228 9.806257 5.702958 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817354 2.737931 2.724184 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184733 5.877934 4.636272 2.673106 3.405342 40 H 3.772839 4.023321 2.683260 4.600322 2.149140 41 H 4.929958 7.191081 6.352624 9.895160 7.004764 42 H 7.641059 10.040353 9.644635 14.016549 10.657953 43 H 6.484420 8.709553 8.627263 13.634095 9.850247 44 H 3.351611 5.078123 4.946089 9.820951 6.065562 45 H 2.564231 3.917486 3.498402 8.054261 4.423316 46 H 2.756048 4.794569 4.179199 8.561144 5.074735 47 H 2.696658 4.495601 4.398069 9.428326 5.583293 48 H 3.437403 5.712058 5.401932 10.235718 6.524966 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094185 9.062676 7.972168 6.755450 27 C 8.751711 9.673150 9.446128 8.242701 7.147602 28 C 10.133507 11.059489 10.815943 9.594840 8.519472 29 C 10.860041 11.885013 11.770820 10.608544 9.453284 30 C 10.304274 11.426027 11.472658 10.406410 9.166389 31 C 8.939913 10.082318 10.183420 9.165255 7.896513 32 H 7.977262 8.427333 8.140664 7.360261 6.849309 33 H 9.076990 10.046652 10.108063 9.211261 8.148958 34 H 5.175508 6.058442 5.889976 4.774789 3.598491 35 H 6.796183 8.068377 8.396178 7.547220 6.170879 36 H 2.926054 4.245386 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344034 9.150912 8.790038 7.531572 6.537527 42 H 11.939721 12.955287 12.815455 11.634102 10.498747 43 H 11.007173 12.180930 12.313802 11.297202 10.025314 44 H 7.008906 8.169816 8.492916 7.736956 6.502686 45 H 5.355582 6.449328 6.740492 6.029388 4.845698 46 H 6.432150 7.417526 7.287148 6.130140 4.898596 47 H 6.784381 7.936862 8.077448 7.109375 5.797431 48 H 7.829527 8.930553 8.921509 7.809994 6.527753 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555769 5.486430 6.282382 7.062419 7.116599 33 H 3.026016 3.484123 3.852064 3.854835 3.435918 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020296 4.968305 5.018288 4.062170 36 H 7.288118 8.332781 9.610363 10.006600 9.160158 37 H 8.325709 9.172547 10.535577 11.145388 10.466061 38 H 10.066714 10.690411 12.076608 12.870378 12.364808 39 H 8.213264 8.302445 9.607608 10.716223 10.653830 40 H 5.948202 6.225137 7.577966 8.564184 8.370329 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949040 4.018685 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350392 3.701915 4.812316 5.528504 5.299697 47 H 4.010668 4.736856 5.666151 6.000051 5.444446 48 H 2.669736 3.181401 3.947199 4.292492 3.923314 31 32 33 34 35 31 C 0.000000 32 H 6.411540 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.880993 4.865391 0.000000 35 H 2.792150 7.124607 4.746486 3.537609 0.000000 36 H 7.798897 8.815395 8.533867 5.318141 5.198804 37 H 9.084053 8.440431 9.244490 5.702690 6.800870 38 H 11.008028 9.191796 10.887723 7.081067 8.937799 39 H 9.484265 7.399764 9.493895 5.053138 8.091923 40 H 7.156001 6.464110 7.559653 2.810565 5.629116 41 H 3.371465 5.128754 4.055775 3.180202 4.515089 42 H 3.388367 7.825362 4.616167 6.935453 6.025881 43 H 2.133801 7.914549 3.969326 6.558044 4.529361 44 H 2.787700 5.163009 2.714192 3.617896 2.592944 45 H 4.094693 4.590171 3.807011 2.510072 3.091213 46 H 4.293676 7.291113 6.156103 2.657918 3.062330 47 H 4.447391 8.528195 6.766040 3.934000 2.517890 48 H 3.119813 7.773031 5.643912 3.751437 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712100 2.466653 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267801 8.877837 10.191193 7.486484 5.567679 42 H 11.068921 12.228524 13.944786 11.703251 9.590498 43 H 9.643822 11.082719 13.086138 11.599299 9.274005 44 H 5.966029 7.004341 8.971541 8.267202 6.075364 45 H 4.825019 5.459931 7.269917 6.604326 4.538155 46 H 5.807177 6.867856 8.445894 6.358176 4.011391 47 H 5.388565 6.974377 8.872170 7.525523 5.128749 48 H 6.710508 8.108407 9.923107 8.076600 5.683650 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945763 4.491572 0.000000 45 H 4.550930 7.164021 6.059297 1.779292 0.000000 46 H 3.530791 6.493089 6.136205 4.755739 4.369450 47 H 4.902370 6.922400 6.029080 4.927152 4.844576 48 H 3.520053 5.196622 4.635342 4.446887 4.747880 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218256522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000032 -0.000008 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2031 89. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1630 132. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000000 -0.000004261 -0.000002098 2 9 -0.000001188 -0.000001856 -0.000000523 3 9 0.000001953 0.000004367 0.000001544 4 8 0.000000701 0.000001271 0.000000507 5 7 -0.000002789 0.000000969 0.000001490 6 7 -0.000003096 0.000002135 0.000001906 7 7 -0.000004033 0.000003276 0.000002797 8 7 0.000000774 -0.000001375 -0.000000995 9 7 0.000001215 0.000001525 0.000000389 10 6 -0.000003779 0.000003120 0.000002797 11 6 -0.000003495 0.000001834 0.000001955 12 6 -0.000001988 -0.000000317 0.000000462 13 6 0.000000065 0.000000038 -0.000000011 14 6 0.000000821 -0.000001591 -0.000001048 15 6 0.000002900 -0.000001189 -0.000001509 16 6 0.000000626 -0.000002214 -0.000001230 17 6 -0.000000028 -0.000003863 -0.000001893 18 6 0.000000467 -0.000002242 -0.000001309 19 6 0.000001027 0.000000985 0.000000073 20 6 0.000000586 -0.000001442 -0.000000909 21 6 -0.000000158 -0.000002238 -0.000000978 22 6 -0.000000031 -0.000001461 -0.000000714 23 6 0.000000945 0.000000079 -0.000000214 24 6 0.000001637 0.000000928 -0.000000071 25 6 0.000001546 0.000000124 -0.000000405 26 6 0.000000236 0.000000685 0.000000213 27 6 0.000000947 0.000002290 0.000000833 28 6 0.000001277 0.000002779 0.000001014 29 6 0.000000541 0.000001881 0.000000749 30 6 -0.000000246 0.000000280 0.000000191 31 6 -0.000000273 -0.000000393 0.000000020 32 1 -0.000004081 0.000004230 0.000003342 33 1 -0.000003510 0.000001312 0.000001708 34 1 0.000000734 0.000000872 0.000000166 35 1 0.000000314 -0.000002517 -0.000001317 36 1 -0.000000278 -0.000004889 -0.000002307 37 1 -0.000000897 -0.000003459 -0.000001415 38 1 -0.000000592 -0.000002086 -0.000000851 39 1 0.000002346 0.000002152 0.000000325 40 1 0.000002056 0.000000762 -0.000000245 41 1 0.000001507 0.000003053 0.000001019 42 1 0.000000741 0.000002366 0.000000910 43 1 -0.000000741 -0.000000530 -0.000000049 44 1 -0.000002608 -0.000001304 0.000000195 45 1 -0.000002216 -0.000000856 0.000000205 46 1 0.000003424 -0.000000196 -0.000001169 47 1 0.000003518 -0.000002261 -0.000002211 48 1 0.000003124 -0.000000775 -0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004889 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000038 Search for a local minimum. Step number 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 19 92 DE= 1.27D-11 DEPred=-3.59D-11 R=-3.55D-01 Trust test=-3.55D-01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00154 0.00262 0.00348 0.00387 0.00695 Eigenvalues --- 0.00997 0.01001 0.01173 0.01341 0.01613 Eigenvalues --- 0.01697 0.01815 0.01909 0.02083 0.02103 Eigenvalues --- 0.02151 0.02161 0.02188 0.02196 0.02203 Eigenvalues --- 0.02210 0.02217 0.02229 0.02234 0.02242 Eigenvalues --- 0.02256 0.02265 0.02275 0.02303 0.02434 Eigenvalues --- 0.02486 0.02700 0.03301 0.03730 0.04548 Eigenvalues --- 0.04930 0.05010 0.05410 0.05556 0.05661 Eigenvalues --- 0.05716 0.05925 0.06534 0.06872 0.07437 Eigenvalues --- 0.07998 0.08254 0.08561 0.09471 0.12744 Eigenvalues --- 0.14707 0.15349 0.15857 0.15941 0.15979 Eigenvalues --- 0.15994 0.15999 0.16001 0.16005 0.16008 Eigenvalues --- 0.16013 0.16026 0.16144 0.16807 0.17427 Eigenvalues --- 0.18794 0.19756 0.21489 0.21911 0.22030 Eigenvalues --- 0.22841 0.22925 0.23247 0.23792 0.24115 Eigenvalues --- 0.24621 0.24658 0.24916 0.24942 0.24991 Eigenvalues --- 0.25250 0.25282 0.25939 0.26345 0.27939 Eigenvalues --- 0.29085 0.29474 0.29611 0.30631 0.32061 Eigenvalues --- 0.33272 0.33636 0.34156 0.34535 0.34611 Eigenvalues --- 0.34686 0.34723 0.35011 0.35395 0.35488 Eigenvalues --- 0.35502 0.35541 0.35564 0.35600 0.35693 Eigenvalues --- 0.35776 0.35912 0.36231 0.36385 0.37698 Eigenvalues --- 0.38671 0.39045 0.40231 0.42511 0.42575 Eigenvalues --- 0.42989 0.43625 0.45805 0.46019 0.46490 Eigenvalues --- 0.46914 0.47060 0.47275 0.47511 0.47769 Eigenvalues --- 0.48094 0.48974 0.50535 0.50635 0.52562 Eigenvalues --- 0.53094 0.53993 0.54461 0.56938 0.60048 Eigenvalues --- 0.64741 0.68209 1.29859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.77445203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.54478593D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.391929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963339 7.934021 6.651647 2 9 0 -2.033488 10.791882 2.892931 3 9 0 2.330440 9.570818 -0.073270 4 8 0 1.107543 8.410845 4.416130 5 7 0 1.139977 11.152636 5.064388 6 7 0 2.168731 10.875937 5.890124 7 7 0 2.738519 12.508551 4.434594 8 7 0 -0.478880 7.355811 6.488331 9 7 0 3.707002 4.241649 12.056707 10 6 0 3.100270 11.713544 5.476468 11 6 0 1.500068 12.121402 4.200875 12 6 0 -0.086707 10.387088 5.130326 13 6 0 -0.047049 9.169792 4.171170 14 6 0 -1.327768 8.298334 4.357738 15 6 0 -1.293595 7.068911 3.440063 16 6 0 -1.457883 7.852550 5.790809 17 6 0 -2.195265 7.250157 8.027597 18 6 0 -0.874472 7.014126 7.766724 19 6 0 2.936075 4.713972 11.333913 20 6 0 0.108863 6.431824 8.698280 21 6 0 -0.140705 6.388294 10.075659 22 6 0 0.780887 5.823539 10.942996 23 6 0 1.975856 5.299539 10.436791 24 6 0 2.241276 5.346961 9.064417 25 6 0 1.310559 5.910777 8.204369 26 6 0 0.048637 9.668730 2.734308 27 6 0 1.163741 9.371496 1.952155 28 6 0 1.248241 9.869671 0.660844 29 6 0 0.260977 10.664937 0.101219 30 6 0 -0.856147 10.968307 0.872957 31 6 0 -0.940072 10.468418 2.161386 32 1 0 4.072565 11.757396 5.945566 33 1 0 0.833761 12.504635 3.439941 34 1 0 1.010899 8.011565 5.298146 35 1 0 -2.196965 8.913804 4.110613 36 1 0 -2.752086 7.042128 8.928935 37 1 0 -1.053372 6.815293 10.477748 38 1 0 0.587745 5.792808 12.009293 39 1 0 3.170495 4.941031 8.680804 40 1 0 1.505589 5.945983 7.138818 41 1 0 1.961107 8.762112 2.357488 42 1 0 0.371488 11.034060 -0.911217 43 1 0 -1.661413 11.585853 0.492821 44 1 0 -0.929926 11.037475 4.890367 45 1 0 -0.180564 10.044681 6.162647 46 1 0 -0.400346 6.477146 3.649390 47 1 0 -2.176659 6.447440 3.604256 48 1 0 -1.273970 7.375083 2.391699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812477 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668724 4.225583 4.795386 0.000000 5 N 5.451246 3.862156 5.505895 2.817571 0.000000 6 N 5.964305 5.162255 6.106681 3.061937 1.347863 7 N 7.638903 5.300540 5.396076 4.410399 2.188717 8 N 2.556078 5.210594 7.473496 2.814933 4.366256 9 N 9.345680 12.642530 13.320334 9.083930 10.160899 10 C 7.241077 5.820618 5.998625 4.000387 2.080186 11 C 6.592605 3.995542 5.046119 3.737465 1.346784 12 C 4.075164 2.993284 5.795370 2.416991 1.447469 13 C 4.023014 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976824 5.885196 2.438608 3.838771 15 C 3.721657 3.835010 5.633532 2.918726 5.023695 16 C 1.736111 4.167576 7.189663 2.963586 4.262292 17 C 1.717803 6.239774 9.565120 5.029755 5.927376 18 C 2.540270 6.274442 8.847240 4.135902 5.337405 19 C 8.191180 11.527694 12.412879 8.053950 9.164568 20 C 3.985440 7.569799 9.577514 4.821897 6.046026 21 C 4.698978 8.635149 10.919514 6.138330 7.032207 22 C 6.073635 9.869584 11.738882 7.028573 7.942686 23 C 6.757474 10.156303 11.350371 6.832462 7.988751 24 C 6.293041 9.274051 10.067088 5.681488 7.135752 25 C 4.977014 7.951051 9.107983 4.543380 6.112746 26 C 5.237057 2.371049 3.619214 2.352039 2.970232 27 C 6.417503 3.622820 2.345904 2.645219 3.585947 28 C 7.574554 4.074608 1.341414 4.031147 4.587911 29 C 7.795012 3.615845 2.347386 4.941261 5.063945 30 C 6.858602 2.344686 3.605920 4.790697 4.646137 31 C 5.538882 1.354749 4.061480 3.675623 3.636232 32 H 8.038700 6.894540 6.636453 4.725456 3.121263 33 H 6.754519 3.384355 4.815598 4.217466 2.135532 34 H 4.199113 4.773208 5.746701 0.972994 3.152401 35 H 2.829162 2.244249 6.199512 3.356499 4.130041 36 H 2.454820 7.142155 10.642651 6.093892 6.854133 37 H 4.420246 8.619938 11.417840 6.630124 7.275148 38 H 6.774907 10.722391 12.778837 8.048629 8.790018 39 H 7.120350 9.737215 9.938532 5.872207 7.468969 40 H 4.915379 7.350875 8.113817 3.694186 5.616597 41 H 6.586024 4.512588 2.588242 2.256096 3.703534 42 H 8.827696 4.507116 2.584710 5.983616 6.025985 43 H 7.277502 2.555261 4.507296 5.756749 5.379098 44 H 4.107104 2.295194 6.117088 3.357882 2.080396 45 H 3.526733 3.831799 6.739166 2.716425 2.043910 46 H 4.207727 4.675075 5.557535 2.569204 5.122013 47 H 3.480715 4.404617 6.602547 3.911531 5.938933 48 H 4.616659 3.535904 4.887648 3.292830 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445108 6.412505 0.000000 9 N 9.187317 11.286108 7.630624 0.000000 10 C 1.319265 1.359560 5.729225 9.974812 0.000000 11 C 2.202693 1.318435 5.644426 11.343508 2.086656 12 C 2.429664 3.600910 3.344640 10.006668 3.469312 13 C 3.282593 4.356156 2.974262 10.028019 4.252069 14 C 4.606273 5.853761 2.479594 10.053841 5.702871 15 C 5.699470 6.843736 3.168282 10.355962 6.710113 16 C 4.722612 6.413069 1.300666 8.886851 5.981876 17 C 6.062964 8.056215 2.307917 7.753813 7.380568 18 C 5.262728 7.371940 1.381134 6.861522 6.567220 19 C 8.257934 10.411297 6.490062 1.157518 9.128561 20 C 5.646144 7.875323 2.466388 5.387253 6.872056 21 C 6.556763 8.807332 3.730868 4.830889 7.746920 22 C 7.279036 9.533154 4.876363 3.507831 8.363889 23 C 7.197610 9.411582 5.083731 2.596176 8.185876 24 C 6.375812 8.542300 4.250994 3.510536 7.358304 25 C 5.544818 7.731811 2.869670 4.834194 6.657072 26 C 3.988900 4.265093 4.440784 11.390521 4.584012 27 C 4.333699 4.299249 5.228583 11.614021 4.653612 28 C 5.404188 4.840022 6.577389 12.945495 5.479062 29 C 6.098809 5.321209 7.231383 14.002407 6.168830 30 C 5.859214 5.289540 6.687667 13.825575 6.115630 31 C 4.871778 4.781385 5.350090 12.581149 5.372566 32 H 2.098721 2.151035 6.354857 9.693613 1.080432 33 H 3.230820 2.148826 6.125854 12.279296 3.148068 34 H 3.145734 4.894209 2.016431 8.195082 4.254635 35 H 5.106460 6.114423 3.321551 10.946518 6.145308 36 H 6.938796 8.956987 3.349986 7.703601 8.245709 37 H 6.922215 9.127504 4.066651 5.637191 8.139926 38 H 8.110607 10.349063 5.836240 3.483979 9.167644 39 H 6.634345 8.688168 4.894491 3.489082 7.492638 40 H 5.128688 7.204183 2.519696 5.651248 6.210570 41 H 4.122000 4.353682 4.999508 10.842398 4.442598 42 H 7.036571 6.029482 8.306982 15.014311 6.979289 43 H 6.656190 5.978992 7.432212 14.713282 6.893959 44 H 3.259952 3.978603 4.038760 10.910581 4.128325 45 H 2.506879 4.192597 2.724901 9.139381 3.744305 46 H 5.565106 6.844476 2.972844 9.620329 6.558383 47 H 6.612049 7.847642 3.467776 10.532184 7.686546 48 H 6.028860 6.828322 4.173120 11.315514 6.889994 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332635 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823320 3.914571 2.549921 1.534528 0.000000 16 C 5.431432 2.956390 2.519684 1.506435 2.483362 17 C 7.213066 4.762408 4.813716 3.913962 4.678817 18 C 6.666183 4.352935 4.273117 3.670948 4.347260 19 C 10.383274 8.933417 8.947527 8.927207 9.260061 20 C 7.384673 5.330352 5.292967 4.938428 5.479199 21 C 8.371007 6.359999 6.527518 6.144265 6.769308 22 C 9.253999 7.440822 7.598718 7.344158 7.883428 23 C 9.254773 7.635174 7.637342 7.540662 7.923016 24 C 8.372365 6.804370 6.617729 6.603144 6.862492 25 C 7.391600 5.607089 5.360127 5.240016 5.551712 26 C 3.205163 2.505047 1.524031 2.531403 3.009773 27 C 3.568170 3.563119 2.535887 3.625758 3.681612 28 C 4.203039 4.693195 3.806573 4.771996 4.693532 29 C 4.523695 5.048762 4.346820 5.122779 5.147424 30 C 4.237501 4.365209 3.842852 4.415301 4.688996 31 C 3.584153 3.090219 2.554046 3.111837 3.649197 32 H 3.129567 4.454426 5.178359 6.606808 7.553484 33 H 1.081597 2.861585 3.525862 4.817419 5.837185 34 H 4.281828 2.622215 1.931532 2.536921 3.106729 35 H 4.895394 2.768315 2.165950 1.093334 2.160867 36 H 8.138450 5.720351 5.872009 4.950008 5.679404 37 H 8.606624 6.502851 6.806560 6.303112 7.046349 38 H 10.092315 8.299547 8.558221 8.276059 8.865641 39 H 8.626576 7.271505 6.969347 7.084825 7.205646 40 H 6.838665 5.127656 4.648716 4.614745 4.772546 41 H 3.859464 3.810869 2.736482 3.877214 3.825178 42 H 5.346914 6.093337 5.429671 6.175237 6.117887 43 H 4.902187 5.042142 4.687620 5.084947 5.405949 44 H 2.748667 1.091606 2.187455 2.818664 4.240889 45 H 3.314490 1.091668 2.179275 2.761069 4.184078 46 H 5.981081 4.192753 2.765395 2.163005 1.091741 47 H 6.787349 4.713556 3.502546 2.171211 1.092239 48 H 5.787569 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026315 2.502251 3.721980 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538796 4.937616 3.764482 2.456426 2.420365 25 C 4.154519 3.757126 2.486619 3.724069 1.399826 26 C 3.861387 6.237267 5.764050 10.336350 6.786027 27 C 4.890334 7.259063 6.597024 10.623139 7.434019 28 C 6.140718 8.543339 7.946923 11.972653 8.815745 29 C 6.575365 8.973367 8.566075 12.990132 9.583937 30 C 5.852803 8.173540 7.947322 12.764375 9.096517 31 C 4.503732 6.807727 6.584547 11.501018 7.754053 32 H 6.771826 7.995984 7.091432 8.940677 7.186799 33 H 5.693865 7.604678 7.196166 11.288443 8.065645 34 H 2.522476 4.278918 3.262420 7.142192 3.856185 35 H 2.120273 4.255642 4.327230 9.806261 5.702960 36 H 3.489925 1.079692 2.208382 6.599955 2.934400 37 H 4.817357 2.737931 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184730 5.877935 4.636272 2.673106 3.405342 40 H 3.772836 4.023322 2.683259 4.600322 2.149140 41 H 4.929958 7.191076 6.352622 9.895161 7.004763 42 H 7.641057 10.040345 9.644633 14.016555 10.657954 43 H 6.484416 8.709541 8.627262 13.634109 9.850252 44 H 3.351608 5.078097 4.946094 9.820995 6.065584 45 H 2.564224 3.917451 3.498405 8.054308 4.423340 46 H 2.756047 4.794578 4.179185 8.561097 5.074706 47 H 2.696661 4.495625 4.398064 9.428285 5.583273 48 H 3.437404 5.712070 5.401925 10.235682 6.524947 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094188 9.062684 7.972180 6.755459 27 C 8.751708 9.673149 9.446132 8.242708 7.147609 28 C 10.133504 11.059488 10.815945 9.594847 8.519478 29 C 10.860040 11.885015 11.770826 10.608552 9.453290 30 C 10.304276 11.426033 11.472667 10.406421 9.166397 31 C 8.939917 10.082325 10.183431 9.165268 7.896523 32 H 7.977253 8.427344 8.140713 7.360335 6.849367 33 H 9.077002 10.046675 10.108100 9.211305 8.148992 34 H 5.175503 6.058440 5.889982 4.774803 3.598505 35 H 6.796189 8.068383 8.396182 7.547220 6.170878 36 H 2.926053 4.245386 5.259627 5.274998 4.279023 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344027 9.150907 8.790038 7.531578 6.537534 42 H 11.939720 12.955289 12.815459 11.634109 10.498752 43 H 11.007178 12.180938 12.313813 11.297213 10.025322 44 H 7.008923 8.169843 8.492955 7.737000 6.502724 45 H 5.355597 6.449354 6.740535 6.029440 4.845744 46 H 6.432126 7.417494 7.287105 6.130090 4.898551 47 H 6.784369 7.936840 8.077412 7.109329 5.797390 48 H 7.829514 8.930533 8.921477 7.809955 6.527719 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555781 5.486448 6.282405 7.062441 7.116617 33 H 3.026003 3.484100 3.852040 3.854820 3.435913 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968303 5.018285 4.062167 36 H 7.288106 8.332773 9.610356 10.006590 9.160145 37 H 8.325706 9.172540 10.535570 11.145385 10.466061 38 H 10.066716 10.690407 12.076604 12.870378 12.364813 39 H 8.213279 8.302457 9.607617 10.716234 10.653843 40 H 5.948216 6.225149 7.577975 8.564192 8.370338 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973917 4.898678 4.949038 4.018683 45 H 3.456499 4.470859 5.686999 6.109058 5.412054 46 H 3.350398 3.701923 4.812325 5.528512 5.299704 47 H 4.010668 4.736857 5.666152 6.000051 5.444445 48 H 2.669736 3.181399 3.947199 4.292493 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411553 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436404 4.881004 4.865386 0.000000 35 H 2.792148 7.124611 4.746490 3.537607 0.000000 36 H 7.798882 8.815333 8.533834 5.318128 5.198803 37 H 9.084053 8.440396 9.244490 5.702679 6.800879 38 H 11.008034 9.191793 10.887742 7.081062 8.937806 39 H 9.484280 7.399871 9.493949 5.053158 8.091921 40 H 7.156012 6.464189 7.559693 2.810591 5.629111 41 H 3.371464 5.128771 4.055748 3.180203 4.515088 42 H 3.388367 7.825386 4.616153 6.935453 6.025879 43 H 2.133801 7.914567 3.969329 6.558044 4.529358 44 H 2.787699 5.163008 2.714201 3.617903 2.592948 45 H 4.094691 4.590166 3.807014 2.510081 3.091214 46 H 4.293682 7.291118 6.156095 2.657903 3.062331 47 H 4.447390 8.528198 6.766035 3.933990 2.517888 48 H 3.119816 7.773036 5.643903 3.751423 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309958 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289128 4.958116 4.298251 0.000000 40 H 4.746982 4.295629 4.958571 2.481846 0.000000 41 H 8.267796 8.877827 10.191184 7.486495 5.567693 42 H 11.068912 12.228521 13.944786 11.703260 9.590505 43 H 9.643807 11.082721 13.086146 11.599313 9.274013 44 H 5.965994 7.004347 8.971564 8.267254 6.075406 45 H 4.824976 5.459929 7.269937 6.604388 4.538209 46 H 5.807192 6.867842 8.445865 6.358119 4.011338 47 H 5.388596 6.974380 8.872154 7.525467 5.128697 48 H 6.710524 8.108404 9.923089 8.076553 5.683609 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945761 4.491571 0.000000 45 H 4.550931 7.164020 6.059295 1.779292 0.000000 46 H 3.530799 6.493098 6.136212 4.755741 4.369447 47 H 4.902371 6.922400 6.029079 4.927153 4.844574 48 H 3.520049 5.196623 4.635346 4.446889 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722977 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216903401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000045 0.000017 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3106. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3227 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3106. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2201 1155. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000105 -0.000004398 -0.000002082 2 9 -0.000001171 -0.000001827 -0.000000528 3 9 0.000001923 0.000004341 0.000001594 4 8 0.000000830 0.000001292 0.000000234 5 7 -0.000002999 0.000001197 0.000001297 6 7 -0.000002895 0.000001725 0.000002065 7 7 -0.000004275 0.000003013 0.000002999 8 7 0.000000977 -0.000001248 -0.000000622 9 7 0.000001289 0.000001586 0.000000472 10 6 -0.000003670 0.000003505 0.000002471 11 6 -0.000003316 0.000001960 0.000001986 12 6 -0.000001917 -0.000000323 0.000000421 13 6 -0.000000096 -0.000000229 0.000000223 14 6 0.000000997 -0.000001455 -0.000001110 15 6 0.000002779 -0.000001158 -0.000001430 16 6 0.000000576 -0.000002246 -0.000001315 17 6 0.000000058 -0.000004031 -0.000001981 18 6 0.000000349 -0.000002200 -0.000001302 19 6 0.000000830 0.000000995 -0.000000139 20 6 0.000000474 -0.000001415 -0.000000858 21 6 -0.000000181 -0.000002252 -0.000001028 22 6 0.000000065 -0.000001524 -0.000000754 23 6 0.000001029 0.000000075 -0.000000125 24 6 0.000001690 0.000000934 0.000000071 25 6 0.000001534 0.000000119 -0.000000398 26 6 0.000000161 0.000000687 0.000000383 27 6 0.000001301 0.000002147 0.000000615 28 6 0.000001117 0.000002944 0.000000813 29 6 0.000000564 0.000001834 0.000000856 30 6 -0.000000074 0.000000244 0.000000155 31 6 -0.000000651 -0.000000039 -0.000000306 32 1 -0.000004111 0.000004144 0.000003341 33 1 -0.000003530 0.000001331 0.000001784 34 1 0.000000627 0.000000821 0.000000280 35 1 0.000000313 -0.000002429 -0.000001334 36 1 -0.000000258 -0.000004898 -0.000002365 37 1 -0.000000891 -0.000003488 -0.000001439 38 1 -0.000000604 -0.000002092 -0.000000866 39 1 0.000002337 0.000002206 0.000000325 40 1 0.000002076 0.000000785 -0.000000294 41 1 0.000001534 0.000002973 0.000001078 42 1 0.000000735 0.000002344 0.000001004 43 1 -0.000000674 -0.000000558 0.000000015 44 1 -0.000002692 -0.000001255 0.000000155 45 1 -0.000002239 -0.000000908 0.000000381 46 1 0.000003534 -0.000000228 -0.000001136 47 1 0.000003531 -0.000002254 -0.000002202 48 1 0.000003118 -0.000000746 -0.000001405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004898 RMS 0.000001856 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 0.000000106 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 19 93 DE= -5.00D-12 DEPred=-1.39D-11 R= 3.59D-01 Trust test= 3.59D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00195 0.00307 0.00360 0.00401 0.00687 Eigenvalues --- 0.00926 0.01020 0.01255 0.01437 0.01613 Eigenvalues --- 0.01678 0.01821 0.01892 0.02076 0.02102 Eigenvalues --- 0.02150 0.02161 0.02187 0.02196 0.02201 Eigenvalues --- 0.02210 0.02217 0.02225 0.02234 0.02240 Eigenvalues --- 0.02261 0.02267 0.02279 0.02306 0.02428 Eigenvalues --- 0.02487 0.02666 0.03315 0.03807 0.04494 Eigenvalues --- 0.04943 0.04967 0.05425 0.05564 0.05650 Eigenvalues --- 0.05692 0.05947 0.06514 0.06767 0.07539 Eigenvalues --- 0.07949 0.08251 0.08557 0.09434 0.12774 Eigenvalues --- 0.14923 0.15349 0.15854 0.15948 0.15977 Eigenvalues --- 0.15992 0.15999 0.16001 0.16002 0.16006 Eigenvalues --- 0.16014 0.16026 0.16137 0.16800 0.17505 Eigenvalues --- 0.18792 0.19758 0.21649 0.21887 0.22037 Eigenvalues --- 0.22865 0.22950 0.23178 0.23797 0.24067 Eigenvalues --- 0.24613 0.24693 0.24847 0.24988 0.24995 Eigenvalues --- 0.25178 0.25289 0.25924 0.26248 0.27936 Eigenvalues --- 0.29089 0.29466 0.29679 0.30633 0.32341 Eigenvalues --- 0.33365 0.33446 0.34096 0.34524 0.34638 Eigenvalues --- 0.34708 0.34756 0.35012 0.35396 0.35483 Eigenvalues --- 0.35502 0.35537 0.35544 0.35609 0.35696 Eigenvalues --- 0.35807 0.35921 0.36252 0.36506 0.37454 Eigenvalues --- 0.38460 0.38937 0.40272 0.42477 0.42555 Eigenvalues --- 0.42997 0.43883 0.45801 0.45824 0.46482 Eigenvalues --- 0.46910 0.46988 0.47218 0.47423 0.47767 Eigenvalues --- 0.48098 0.48606 0.50370 0.50668 0.52991 Eigenvalues --- 0.53096 0.53977 0.54465 0.56924 0.60079 Eigenvalues --- 0.64672 0.68609 1.29843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.18494130D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95323986D-03 Quartic linear search produced a step of -0.34704. Iteration 1 RMS(Cart)= 0.00002197 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 -0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 0.00000 2.92960 R19 2.06284 0.00000 -0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 -0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 -0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 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-0.00000 -0.00000 0.00000 0.00000 -3.10764 D102 0.02451 0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 -0.00000 -0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 -0.00000 -0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 -0.00000 0.00000 0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 -0.00000 -0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 -0.00000 0.00000 0.00000 -0.00019 D118 3.14045 -0.00000 -0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.835063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963347 7.934001 6.651637 2 9 0 -2.033482 10.791901 2.892947 3 9 0 2.330421 9.570815 -0.073282 4 8 0 1.107541 8.410834 4.416120 5 7 0 1.139990 11.152620 5.064390 6 7 0 2.168748 10.875914 5.890118 7 7 0 2.738535 12.508529 4.434589 8 7 0 -0.478883 7.355809 6.488329 9 7 0 3.707011 4.241696 12.056724 10 6 0 3.100289 11.713516 5.476458 11 6 0 1.500080 12.121388 4.200878 12 6 0 -0.086697 10.387077 5.130332 13 6 0 -0.047049 9.169787 4.171168 14 6 0 -1.327770 8.298333 4.357735 15 6 0 -1.293601 7.068912 3.440057 16 6 0 -1.457886 7.852544 5.790804 17 6 0 -2.195274 7.250136 8.027587 18 6 0 -0.874477 7.014116 7.766720 19 6 0 2.936080 4.714007 11.333926 20 6 0 0.108859 6.431823 8.698279 21 6 0 -0.140722 6.388275 10.075655 22 6 0 0.780872 5.823531 10.942997 23 6 0 1.975857 5.299561 10.436799 24 6 0 2.241290 5.347000 9.064429 25 6 0 1.310570 5.910804 8.204376 26 6 0 0.048633 9.668733 2.734308 27 6 0 1.163731 9.371493 1.952148 28 6 0 1.248228 9.869674 0.660839 29 6 0 0.260969 10.664952 0.101224 30 6 0 -0.856148 10.968328 0.872968 31 6 0 -0.940072 10.468432 2.161396 32 1 0 4.072588 11.757362 5.945550 33 1 0 0.833770 12.504626 3.439949 34 1 0 1.010896 8.011548 5.298134 35 1 0 -2.196967 8.913805 4.110612 36 1 0 -2.752097 7.042102 8.928921 37 1 0 -1.053402 6.815252 10.477739 38 1 0 0.587720 5.792787 12.009291 39 1 0 3.170521 4.941093 8.680821 40 1 0 1.505610 5.946024 7.138828 41 1 0 1.961093 8.762099 2.357473 42 1 0 0.371478 11.034080 -0.911211 43 1 0 -1.661411 11.585883 0.492840 44 1 0 -0.929915 11.037469 4.890384 45 1 0 -0.180546 10.044663 6.162651 46 1 0 -0.400356 6.477142 3.649384 47 1 0 -2.176668 6.447446 3.604246 48 1 0 -1.273972 7.375087 2.391694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812482 0.000000 3 F 8.713649 5.416015 0.000000 4 O 4.668729 4.225584 4.795386 0.000000 5 N 5.451260 3.862150 5.505897 2.817570 0.000000 6 N 5.964324 5.162250 6.106682 3.061936 1.347864 7 N 7.638918 5.300530 5.396075 4.410396 2.188717 8 N 2.556078 5.210592 7.473499 2.814936 4.366249 9 N 9.345681 12.642517 13.320344 9.083930 10.160867 10 C 7.241095 5.820611 5.998623 4.000385 2.080186 11 C 6.592618 3.995532 5.046120 3.737463 1.346784 12 C 4.075177 2.993283 5.795372 2.416990 1.447469 13 C 4.023019 2.865487 4.881449 1.403242 2.477607 14 C 2.840745 2.976829 5.885192 2.438607 3.838771 15 C 3.721650 3.835022 5.633525 2.918722 5.023694 16 C 1.736111 4.167578 7.189662 2.963589 4.262293 17 C 1.717803 6.239775 9.565121 5.029761 5.927386 18 C 2.540271 6.274441 8.847243 4.135908 5.337404 19 C 8.191180 11.527682 12.412889 8.053951 9.164539 20 C 3.985440 7.569794 9.577521 4.821902 6.046016 21 C 4.698977 8.635146 10.919526 6.138342 7.032211 22 C 6.073634 9.869579 11.738895 7.028582 7.942681 23 C 6.757475 10.156293 11.350380 6.832464 7.988727 24 C 6.293043 9.274039 10.067091 5.681482 7.135714 25 C 4.977017 7.951041 9.107985 4.543374 6.112712 26 C 5.237058 2.371049 3.619214 2.352039 2.970230 27 C 6.417503 3.622820 2.345904 2.645219 3.585949 28 C 7.574553 4.074608 1.341414 4.031147 4.587911 29 C 7.795012 3.615845 2.347386 4.941261 5.063943 30 C 6.858603 2.344687 3.605920 4.790697 4.646132 31 C 5.538885 1.354749 4.061481 3.675624 3.636227 32 H 8.038720 6.894533 6.636450 4.725453 3.121263 33 H 6.754528 3.384343 4.815600 4.217463 2.135532 34 H 4.199118 4.773208 5.746701 0.972994 3.152402 35 H 2.829162 2.244254 6.199506 3.356499 4.130044 36 H 2.454819 7.142155 10.642652 6.093899 6.854146 37 H 4.420243 8.619939 11.417856 6.630141 7.275169 38 H 6.774905 10.722386 12.778853 8.048642 8.790022 39 H 7.120353 9.737201 9.938532 5.872194 7.468916 40 H 4.915383 7.350864 8.113813 3.694169 5.616549 41 H 6.586023 4.512588 2.588241 2.256096 3.703539 42 H 8.827695 4.507116 2.584710 5.983616 6.025982 43 H 7.277503 2.555261 4.507296 5.756749 5.379092 44 H 4.107112 2.295194 6.117095 3.357882 2.080396 45 H 3.526752 3.831801 6.739166 2.716420 2.043909 46 H 4.207717 4.675087 5.557536 2.569202 5.122012 47 H 3.480704 4.404627 6.602538 3.911529 5.938932 48 H 4.616653 3.535919 4.887635 3.292822 5.219222 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445104 6.412500 0.000000 9 N 9.187281 11.286072 7.630625 0.000000 10 C 1.319266 1.359560 5.729221 9.974774 0.000000 11 C 2.202693 1.318435 5.644419 11.343474 2.086656 12 C 2.429664 3.600910 3.344630 10.006640 3.469312 13 C 3.282593 4.356153 2.974261 10.028012 4.252068 14 C 4.606274 5.853759 2.479595 10.053843 5.702870 15 C 5.699467 6.843731 3.168286 10.355976 6.710108 16 C 4.722616 6.413070 1.300666 8.886852 5.981879 17 C 6.062980 8.056227 2.307917 7.753813 7.380583 18 C 5.262731 7.371942 1.381134 6.861522 6.567224 19 C 8.257902 10.411265 6.490062 1.157518 9.128528 20 C 5.646136 7.875316 2.466389 5.387254 6.872050 21 C 6.556773 8.807341 3.730869 4.830888 7.746933 22 C 7.279035 9.533153 4.876364 3.507831 8.363891 23 C 7.197585 9.411558 5.083731 2.596176 8.185851 24 C 6.375767 8.542258 4.250994 3.510536 7.358257 25 C 5.544779 7.731775 2.869669 4.834194 6.657034 26 C 3.988899 4.265088 4.440784 11.390518 4.584009 27 C 4.333700 4.299247 5.228585 11.614024 4.653611 28 C 5.404187 4.840017 6.577391 12.945499 5.479058 29 C 6.098805 5.321200 7.231384 14.002407 6.168823 30 C 5.859209 5.289529 6.687667 13.825570 6.115621 31 C 4.871773 4.781376 5.350090 12.581142 5.372559 32 H 2.098721 2.151035 6.354853 9.693571 1.080432 33 H 3.230820 2.148826 6.125847 12.279264 3.148068 34 H 3.145736 4.894209 2.016432 8.195082 4.254636 35 H 5.106464 6.114424 3.321551 10.946518 6.145310 36 H 6.938815 8.957002 3.349986 7.703603 8.245728 37 H 6.922246 9.127532 4.066653 5.637190 8.139960 38 H 8.110617 10.349073 5.836241 3.483978 9.167658 39 H 6.634280 8.688106 4.894489 3.489083 7.492569 40 H 5.128630 7.204130 2.519694 5.651248 6.210511 41 H 4.122004 4.353684 4.999511 10.842405 4.442601 42 H 7.036567 6.029473 8.306983 15.014313 6.979281 43 H 6.656184 5.978979 7.432213 14.713275 6.893949 44 H 3.259951 3.978605 4.038747 10.910548 4.128326 45 H 2.506878 4.192597 2.724887 9.139345 3.744304 46 H 5.565104 6.844473 2.972848 9.620345 6.558379 47 H 6.612049 7.847639 3.467785 10.532208 7.686544 48 H 6.028854 6.828313 4.173123 11.315526 6.889986 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332633 1.550278 0.000000 14 C 4.757845 2.549514 1.560284 0.000000 15 C 5.823317 3.914571 2.549920 1.534528 0.000000 16 C 5.431432 2.956390 2.519684 1.506435 2.483361 17 C 7.213074 4.762413 4.813719 3.913961 4.678813 18 C 6.666182 4.352930 4.273119 3.670949 4.347261 19 C 10.383244 8.933392 8.947521 8.927208 9.260073 20 C 7.384664 5.330340 5.292966 4.938430 5.479205 21 C 8.371011 6.359997 6.527522 6.144267 6.769311 22 C 9.253996 7.440813 7.598720 7.344160 7.883434 23 C 9.254750 7.635152 7.637337 7.540663 7.923028 24 C 8.372327 6.804339 6.617718 6.603145 6.862507 25 C 7.391567 5.607060 5.360118 5.240017 5.551726 26 C 3.205159 2.505048 1.524031 2.531402 3.009774 27 C 3.568170 3.563121 2.535887 3.625755 3.681607 28 C 4.203037 4.693197 3.806573 4.771994 4.693529 29 C 4.523689 5.048763 4.346820 5.122779 5.147426 30 C 4.237492 4.365209 3.842852 4.415303 4.689003 31 C 3.584145 3.090218 2.554047 3.111840 3.649204 32 H 3.129567 4.454426 5.178357 6.606807 7.553479 33 H 1.081597 2.861585 3.525859 4.817416 5.837182 34 H 4.281828 2.622213 1.931531 2.536918 3.106722 35 H 4.895395 2.768320 2.165950 1.093334 2.160867 36 H 8.138461 5.720358 5.872013 4.950007 5.679398 37 H 8.606645 6.502862 6.806571 6.303114 7.046347 38 H 10.092320 8.299544 8.558226 8.276061 8.865645 39 H 8.626523 7.271464 6.969331 7.084826 7.205666 40 H 6.838618 5.127616 4.648699 4.614746 4.772565 41 H 3.859468 3.810872 2.736482 3.877209 3.825168 42 H 5.346908 6.093338 5.429671 6.175236 6.117889 43 H 4.902176 5.042141 4.687620 5.084950 5.405959 44 H 2.748668 1.091606 2.187456 2.818665 4.240892 45 H 3.314491 1.091668 2.179274 2.761072 4.184078 46 H 5.981079 4.192753 2.765397 2.163006 1.091741 47 H 6.787346 4.713556 3.502545 2.171211 1.092239 48 H 5.787563 4.240500 2.809416 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610191 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026313 2.502250 3.721979 1.400482 22 C 5.972773 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196863 4.265376 1.438659 2.791084 24 C 5.538797 4.937618 3.764483 2.456426 2.420365 25 C 4.154519 3.757128 2.486619 3.724069 1.399826 26 C 3.861387 6.237269 5.764052 10.336348 6.786027 27 C 4.890334 7.259065 6.597027 10.623143 7.434023 28 C 6.140718 8.543340 7.946926 11.972658 8.815749 29 C 6.575365 8.973367 8.566076 12.990133 9.583939 30 C 5.852803 8.173541 7.947322 12.764371 9.096516 31 C 4.503733 6.807728 6.584547 11.501012 7.754052 32 H 6.771830 7.996002 7.091438 8.940642 7.186795 33 H 5.693863 7.604682 7.196162 11.288416 8.065635 34 H 2.522477 4.278924 3.262425 7.142192 3.856189 35 H 2.120274 4.255642 4.327230 9.806260 5.702960 36 H 3.489925 1.079692 2.208382 6.599957 2.934400 37 H 4.817358 2.737926 2.724185 4.589581 2.159709 38 H 6.862703 5.071774 4.650708 2.671082 3.405947 39 H 6.184731 5.877938 4.636272 2.673106 3.405342 40 H 3.772837 4.023325 2.683260 4.600321 2.149140 41 H 4.929957 7.191079 6.352626 9.895169 7.004769 42 H 7.641056 10.040346 9.644635 14.016557 10.657956 43 H 6.484418 8.709542 8.627262 13.634102 9.850250 44 H 3.351605 5.078097 4.946084 9.820964 6.065567 45 H 2.564226 3.917460 3.498398 8.054274 4.423322 46 H 2.756045 4.794571 4.179185 8.561112 5.074711 47 H 2.696662 4.495620 4.398068 9.428306 5.583284 48 H 3.437404 5.712066 5.401926 10.235693 6.524951 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043173 9.094192 9.062683 7.972174 6.755454 27 C 8.751717 9.673158 9.446136 8.242707 7.147607 28 C 10.133513 11.059497 10.815950 9.594847 8.519477 29 C 10.860046 11.885020 11.770827 10.608550 9.453288 30 C 10.304279 11.426034 11.472664 10.406415 9.166393 31 C 8.939919 10.082325 10.183426 9.165260 7.896516 32 H 7.977270 8.427349 8.140687 7.360285 6.849326 33 H 9.077003 10.046669 10.108078 9.211270 8.148963 34 H 5.175515 6.058450 5.889984 4.774795 3.598496 35 H 6.796189 8.068383 8.396181 7.547220 6.170878 36 H 2.926050 4.245384 5.259629 5.275002 4.279026 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084083 2.154746 3.406645 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395725 3.874526 3.393473 2.146624 1.083823 41 H 8.344040 9.150920 8.790046 7.531579 6.537533 42 H 11.939727 12.955294 12.815462 11.634108 10.498750 43 H 11.007178 12.180937 12.313809 11.297207 10.025317 44 H 7.008914 8.169827 8.492928 7.736966 6.502693 45 H 5.355592 6.449340 6.740505 6.029398 4.845705 46 H 6.432128 7.417499 7.287118 6.130108 4.898567 47 H 6.784373 7.936849 8.077431 7.109355 5.797414 48 H 7.829516 8.930537 8.921486 7.809968 6.527730 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555777 5.486445 6.282400 7.062432 7.116607 33 H 3.025998 3.484100 3.852039 3.854814 3.435903 34 H 3.200845 3.615028 5.001346 5.883095 5.640078 35 H 2.739862 4.020290 4.968299 5.018282 4.062166 36 H 7.288108 8.332775 9.610357 10.006590 9.160145 37 H 8.325716 9.172554 10.535584 11.145394 10.466067 38 H 10.066722 10.690419 12.076616 12.870386 12.364816 39 H 8.213269 8.302451 9.607614 10.716228 10.653835 40 H 5.948205 6.225140 7.577969 8.564186 8.370331 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734897 3.973923 4.898685 4.949043 4.018688 45 H 3.456499 4.470859 5.686999 6.109059 5.412055 46 H 3.350404 3.701924 4.812329 5.528521 5.299715 47 H 4.010667 4.736850 5.666146 6.000050 5.444449 48 H 2.669734 3.181388 3.947191 4.292494 3.923326 31 32 33 34 35 31 C 0.000000 32 H 6.411546 0.000000 33 H 2.987859 4.162497 0.000000 34 H 4.436403 4.881006 4.865385 0.000000 35 H 2.792148 7.124614 4.746488 3.537606 0.000000 36 H 7.798883 8.815356 8.533840 5.318135 5.198802 37 H 9.084059 8.440435 9.244505 5.702698 6.800880 38 H 11.008036 9.191812 10.887743 7.081075 8.937806 39 H 9.484269 7.399794 9.493902 5.053143 8.091920 40 H 7.156002 6.464126 7.559652 2.810567 5.629111 41 H 3.371465 5.128773 4.055752 3.180203 4.515083 42 H 3.388367 7.825377 4.616147 6.935453 6.025875 43 H 2.133801 7.914556 3.969316 6.558044 4.529359 44 H 2.787702 5.163009 2.714203 3.617901 2.592954 45 H 4.094693 4.590165 3.807015 2.510076 3.091222 46 H 4.293693 7.291112 6.156094 2.657895 3.062331 47 H 4.447395 8.528195 6.766031 3.933985 2.517886 48 H 3.119825 7.773026 5.643899 3.751412 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309948 0.000000 38 H 4.712096 2.466652 0.000000 39 H 6.289133 4.958116 4.298250 0.000000 40 H 4.746988 4.295629 4.958570 2.481846 0.000000 41 H 8.267798 8.877844 10.191201 7.486491 5.567684 42 H 11.068911 12.228530 13.944794 11.703256 9.590500 43 H 9.643807 11.082725 13.086146 11.599303 9.274006 44 H 5.965995 7.004349 8.971553 8.267212 6.075368 45 H 4.824987 5.459941 7.269930 6.604336 4.538159 46 H 5.807183 6.867839 8.445868 6.358142 4.011360 47 H 5.388590 6.974375 8.872159 7.525500 5.128730 48 H 6.710520 8.108402 9.923092 8.076569 5.683624 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466641 5.945766 4.491574 0.000000 45 H 4.550931 7.164021 6.059297 1.779293 0.000000 46 H 3.530794 6.493106 6.136226 4.755744 4.369443 47 H 4.902360 6.922399 6.029086 4.927156 4.844576 48 H 3.520031 5.196625 4.635360 4.446895 4.747877 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367501 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1220476992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000001 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3227 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000107 -0.000004438 -0.000002168 2 9 -0.000001212 -0.000001849 -0.000000512 3 9 0.000001969 0.000004375 0.000001526 4 8 0.000000634 0.000001035 0.000000596 5 7 -0.000002896 0.000001070 0.000001509 6 7 -0.000002934 0.000001953 0.000001915 7 7 -0.000004092 0.000003268 0.000002816 8 7 0.000000789 -0.000001186 -0.000001152 9 7 0.000001207 0.000001487 0.000000387 10 6 -0.000003781 0.000003207 0.000002785 11 6 -0.000003652 0.000001827 0.000001897 12 6 -0.000001887 -0.000000310 0.000000448 13 6 -0.000000054 -0.000000021 0.000000052 14 6 0.000000953 -0.000001472 -0.000001029 15 6 0.000002680 -0.000001250 -0.000001548 16 6 0.000000524 -0.000002215 -0.000001226 17 6 -0.000000123 -0.000003798 -0.000001796 18 6 0.000000422 -0.000002279 -0.000001264 19 6 0.000001013 0.000001040 0.000000039 20 6 0.000000564 -0.000001431 -0.000000948 21 6 -0.000000153 -0.000002214 -0.000000851 22 6 -0.000000087 -0.000001417 -0.000000712 23 6 0.000001014 0.000000018 -0.000000112 24 6 0.000001536 0.000000974 -0.000000199 25 6 0.000001711 0.000000017 -0.000000445 26 6 0.000000381 0.000000745 0.000000055 27 6 0.000000842 0.000002293 0.000000996 28 6 0.000001300 0.000002749 0.000001019 29 6 0.000000581 0.000001898 0.000000662 30 6 -0.000000309 0.000000282 0.000000269 31 6 -0.000000153 -0.000000527 0.000000026 32 1 -0.000004076 0.000004222 0.000003379 33 1 -0.000003438 0.000001349 0.000001747 34 1 0.000000853 0.000000996 0.000000099 35 1 0.000000411 -0.000002473 -0.000001262 36 1 -0.000000282 -0.000004907 -0.000002264 37 1 -0.000000899 -0.000003431 -0.000001406 38 1 -0.000000602 -0.000002068 -0.000000844 39 1 0.000002361 0.000002119 0.000000307 40 1 0.000002047 0.000000750 -0.000000252 41 1 0.000001469 0.000003101 0.000001009 42 1 0.000000751 0.000002378 0.000000882 43 1 -0.000000791 -0.000000513 -0.000000052 44 1 -0.000002576 -0.000001353 0.000000160 45 1 -0.000002289 -0.000000771 0.000000210 46 1 0.000003459 -0.000000171 -0.000001186 47 1 0.000003577 -0.000002245 -0.000002212 48 1 0.000003131 -0.000000817 -0.000001351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004907 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000081 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 19 94 DE= -1.73D-11 DEPred=-2.84D-11 R= 6.10D-01 Trust test= 6.10D-01 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00256 0.00343 0.00380 0.00668 Eigenvalues --- 0.00847 0.01006 0.01174 0.01344 0.01614 Eigenvalues --- 0.01697 0.01817 0.01918 0.02086 0.02104 Eigenvalues --- 0.02151 0.02161 0.02188 0.02196 0.02203 Eigenvalues --- 0.02210 0.02216 0.02230 0.02235 0.02242 Eigenvalues --- 0.02258 0.02266 0.02275 0.02302 0.02447 Eigenvalues --- 0.02486 0.02738 0.03304 0.03713 0.04566 Eigenvalues --- 0.04953 0.05031 0.05441 0.05552 0.05643 Eigenvalues --- 0.05677 0.05914 0.06540 0.06909 0.07367 Eigenvalues --- 0.07986 0.08256 0.08558 0.09478 0.12768 Eigenvalues --- 0.14421 0.15456 0.15854 0.15949 0.15981 Eigenvalues --- 0.15995 0.16000 0.16001 0.16005 0.16011 Eigenvalues --- 0.16018 0.16029 0.16154 0.16821 0.17538 Eigenvalues --- 0.18786 0.19787 0.21633 0.21948 0.22050 Eigenvalues --- 0.22819 0.22932 0.23282 0.23787 0.24129 Eigenvalues --- 0.24624 0.24656 0.24922 0.24969 0.24991 Eigenvalues --- 0.25192 0.25381 0.25938 0.26567 0.27976 Eigenvalues --- 0.29104 0.29451 0.29705 0.30622 0.32253 Eigenvalues --- 0.33271 0.33743 0.34075 0.34550 0.34655 Eigenvalues --- 0.34706 0.34727 0.35012 0.35397 0.35489 Eigenvalues --- 0.35508 0.35542 0.35568 0.35604 0.35695 Eigenvalues --- 0.35775 0.35914 0.36237 0.36386 0.37908 Eigenvalues --- 0.38848 0.39074 0.40285 0.42467 0.42557 Eigenvalues --- 0.43090 0.43604 0.45806 0.45938 0.46513 Eigenvalues --- 0.46912 0.47078 0.47272 0.47612 0.47809 Eigenvalues --- 0.48082 0.49305 0.50464 0.50731 0.52493 Eigenvalues --- 0.53312 0.54103 0.54553 0.56934 0.60067 Eigenvalues --- 0.64727 0.68461 1.29879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.04570788D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84660 0.15340 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002062 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 0.00000 -0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 -0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 -0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62108 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 -0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10638 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 -0.00000 0.00000 0.00000 1.78654 A8 1.95550 -0.00000 -0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 -0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 -0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14271 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 -0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 -0.00000 -0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 -0.00000 -0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 -0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 0.00000 -0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 -0.00000 -0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 -0.00000 0.00000 0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 -0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 -0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 -0.00000 -0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 -0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 -0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 -0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 -0.00000 -0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 -0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10563 -0.00000 -0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 0.00000 -0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 -0.00000 -0.00000 -0.00000 -0.00000 2.08748 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.912468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963343 7.934006 6.651641 2 9 0 -2.033484 10.791886 2.892935 3 9 0 2.330440 9.570820 -0.073271 4 8 0 1.107544 8.410839 4.416127 5 7 0 1.139980 11.152633 5.064389 6 7 0 2.168744 10.875924 5.890108 7 7 0 2.738513 12.508557 4.434593 8 7 0 -0.478880 7.355812 6.488331 9 7 0 3.707001 4.241658 12.056712 10 6 0 3.100278 11.713536 5.476451 11 6 0 1.500059 12.121411 4.200884 12 6 0 -0.086703 10.387083 5.130329 13 6 0 -0.047047 9.169789 4.171171 14 6 0 -1.327767 8.298333 4.357737 15 6 0 -1.293597 7.068911 3.440061 16 6 0 -1.457883 7.852547 5.790807 17 6 0 -2.195269 7.250145 8.027593 18 6 0 -0.874473 7.014122 7.766723 19 6 0 2.936074 4.713979 11.333917 20 6 0 0.108862 6.431824 8.698281 21 6 0 -0.140706 6.388299 10.075660 22 6 0 0.780886 5.823546 10.942998 23 6 0 1.975854 5.299544 10.436794 24 6 0 2.241274 5.346961 9.064420 25 6 0 1.310558 5.910775 8.204370 26 6 0 0.048638 9.668731 2.734309 27 6 0 1.163742 9.371497 1.952155 28 6 0 1.248241 9.869673 0.660844 29 6 0 0.260978 10.664941 0.101221 30 6 0 -0.856145 10.968312 0.872960 31 6 0 -0.940070 10.468421 2.161389 32 1 0 4.072578 11.757382 5.945538 33 1 0 0.833742 12.504655 3.439964 34 1 0 1.010903 8.011562 5.298145 35 1 0 -2.196964 8.913805 4.110614 36 1 0 -2.752091 7.042110 8.928928 37 1 0 -1.053372 6.815301 10.477747 38 1 0 0.587745 5.792819 12.009296 39 1 0 3.170493 4.941030 8.680808 40 1 0 1.505587 5.945978 7.138820 41 1 0 1.961107 8.762111 2.357486 42 1 0 0.371488 11.034065 -0.911214 43 1 0 -1.661411 11.585859 0.492826 44 1 0 -0.929923 11.037470 4.890373 45 1 0 -0.180559 10.044675 6.162650 46 1 0 -0.400348 6.477145 3.649388 47 1 0 -2.176661 6.447442 3.604253 48 1 0 -1.273969 7.375084 2.391697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812482 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668727 4.225584 4.795386 0.000000 5 N 5.451256 3.862153 5.505894 2.817575 0.000000 6 N 5.964321 5.162251 6.106663 3.061929 1.347864 7 N 7.638912 5.300531 5.396078 4.410408 2.188717 8 N 2.556078 5.210592 7.473497 2.814934 4.366253 9 N 9.345679 12.642526 13.320337 9.083930 10.160894 10 C 7.241092 5.820610 5.998608 4.000385 2.080186 11 C 6.592611 3.995534 5.046132 3.737478 1.346784 12 C 4.075173 2.993285 5.795370 2.416992 1.447469 13 C 4.023018 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438607 3.838770 15 C 3.721652 3.835012 5.633532 2.918724 5.023696 16 C 1.736111 4.167576 7.189664 2.963587 4.262293 17 C 1.717803 6.239776 9.565122 5.029758 5.927384 18 C 2.540270 6.274441 8.847241 4.135904 5.337406 19 C 8.191178 11.527690 12.412882 8.053950 9.164562 20 C 3.985440 7.569797 9.577516 4.821898 6.046024 21 C 4.698978 8.635144 10.919514 6.138331 7.032203 22 C 6.073635 9.869579 11.738883 7.028573 7.942680 23 C 6.757473 10.156299 11.350374 6.832463 7.988747 24 C 6.293040 9.274049 10.067092 5.681489 7.135750 25 C 4.977014 7.951050 9.107987 4.543382 6.112746 26 C 5.237060 2.371049 3.619214 2.352039 2.970230 27 C 6.417505 3.622820 2.345904 2.645218 3.585946 28 C 7.574556 4.074608 1.341414 4.031147 4.587910 29 C 7.795014 3.615845 2.347386 4.941261 5.063943 30 C 6.858604 2.344686 3.605920 4.790697 4.646134 31 C 5.538886 1.354749 4.061480 3.675623 3.636229 32 H 8.038717 6.894532 6.636427 4.725451 3.121263 33 H 6.754521 3.384347 4.815631 4.217486 2.135533 34 H 4.199119 4.773209 5.746700 0.972993 3.152401 35 H 2.829163 2.244249 6.199511 3.356499 4.130040 36 H 2.454820 7.142158 10.642653 6.093896 6.854143 37 H 4.420246 8.619931 11.417839 6.630123 7.275142 38 H 6.774907 10.722385 12.778837 8.048629 8.790011 39 H 7.120349 9.737215 9.938538 5.872209 7.468968 40 H 4.915377 7.350876 8.113822 3.694189 5.616599 41 H 6.586026 4.512588 2.588242 2.256095 3.703534 42 H 8.827698 4.507116 2.584710 5.983616 6.025983 43 H 7.277503 2.555260 4.507296 5.756749 5.379095 44 H 4.107110 2.295194 6.117089 3.357882 2.080395 45 H 3.526744 3.831800 6.739166 2.716426 2.043911 46 H 4.207720 4.675077 5.557537 2.569202 5.122014 47 H 3.480706 4.404618 6.602547 3.911530 5.938933 48 H 4.616655 3.535907 4.887646 3.292827 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445106 6.412506 0.000000 9 N 9.187313 11.286111 7.630624 0.000000 10 C 1.319266 1.359559 5.729225 9.974814 0.000000 11 C 2.202693 1.318435 5.644426 11.343506 2.086656 12 C 2.429665 3.600909 3.344634 10.006659 3.469312 13 C 3.282586 4.356158 2.974260 10.028016 4.252065 14 C 4.606270 5.853761 2.479594 10.053841 5.702868 15 C 5.699463 6.843738 3.168285 10.355965 6.710108 16 C 4.722615 6.413072 1.300666 8.886850 5.981880 17 C 6.062980 8.056225 2.307918 7.753811 7.380583 18 C 5.262734 7.371945 1.381134 6.861521 6.567228 19 C 8.257930 10.411300 6.490061 1.157518 9.128563 20 C 5.646146 7.875328 2.466388 5.387253 6.872062 21 C 6.556766 8.807332 3.730867 4.830888 7.746925 22 C 7.279036 9.533154 4.876362 3.507831 8.363893 23 C 7.197608 9.411585 5.083730 2.596175 8.185879 24 C 6.375809 8.542307 4.250995 3.510536 7.358307 25 C 5.544817 7.731818 2.869671 4.834194 6.657077 26 C 3.988888 4.265091 4.440783 11.390520 4.584002 27 C 4.333682 4.299250 5.228583 11.614021 4.653599 28 C 5.404172 4.840021 6.577389 12.945496 5.479046 29 C 6.098795 5.321204 7.231383 14.002407 6.168814 30 C 5.859203 5.289532 6.687666 13.825574 6.115617 31 C 4.871769 4.781379 5.350089 12.581147 5.372556 32 H 2.098720 2.151035 6.354857 9.693617 1.080432 33 H 3.230821 2.148825 6.125855 12.279295 3.148068 34 H 3.145725 4.894214 2.016434 8.195081 4.254632 35 H 5.106458 6.114420 3.321550 10.946517 6.145305 36 H 6.938816 8.956999 3.349986 7.703599 8.245728 37 H 6.922219 9.127501 4.066649 5.637191 8.139931 38 H 8.110608 10.349061 5.836239 3.483979 9.167648 39 H 6.634340 8.688177 4.894492 3.489082 7.492641 40 H 5.128686 7.204193 2.519698 5.651247 6.210574 41 H 4.121982 4.353687 4.999510 10.842400 4.442585 42 H 7.036556 6.029476 8.306982 15.014312 6.979272 43 H 6.656181 5.978982 7.432211 14.713280 6.893946 44 H 3.259955 3.978600 4.038752 10.910571 4.128325 45 H 2.506886 4.192598 2.724893 9.139370 3.744309 46 H 5.565098 6.844482 2.972847 9.620333 6.558379 47 H 6.612044 7.847644 3.467781 10.532190 7.686544 48 H 6.028850 6.828322 4.173122 11.315517 6.889986 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332640 1.550278 0.000000 14 C 4.757849 2.549512 1.560284 0.000000 15 C 5.823325 3.914570 2.549920 1.534528 0.000000 16 C 5.431434 2.956390 2.519684 1.506435 2.483362 17 C 7.213070 4.762412 4.813718 3.913962 4.678815 18 C 6.666184 4.352932 4.273117 3.670948 4.347261 19 C 10.383272 8.933409 8.947524 8.927207 9.260064 20 C 7.384674 5.330347 5.292965 4.938429 5.479201 21 C 8.371002 6.359991 6.527515 6.144264 6.769310 22 C 9.253995 7.440813 7.598715 7.344158 7.883431 23 C 9.254773 7.635166 7.637340 7.540662 7.923020 24 C 8.372368 6.804364 6.617727 6.603144 6.862495 25 C 7.391604 5.607085 5.360127 5.240017 5.551716 26 C 3.205168 2.505047 1.524031 2.531403 3.009774 27 C 3.568181 3.563119 2.535888 3.625758 3.681613 28 C 4.203049 4.693196 3.806574 4.771996 4.693533 29 C 4.523700 5.048763 4.346820 5.122779 5.147424 30 C 4.237501 4.365210 3.842853 4.415301 4.688997 31 C 3.584152 3.090219 2.554047 3.111838 3.649198 32 H 3.129567 4.454426 5.178352 6.606804 7.553477 33 H 1.081597 2.861584 3.525874 4.817424 5.837198 34 H 4.281836 2.622213 1.931532 2.536923 3.106732 35 H 4.895392 2.768315 2.165950 1.093334 2.160867 36 H 8.138457 5.720358 5.872013 4.950008 5.679400 37 H 8.606615 6.502842 6.806556 6.303110 7.046350 38 H 10.092308 8.299537 8.558217 8.276058 8.865644 39 H 8.626583 7.271500 6.969346 7.084826 7.205651 40 H 6.838674 5.127654 4.648717 4.614747 4.772549 41 H 3.859479 3.810868 2.736482 3.877214 3.825178 42 H 5.346919 6.093338 5.429672 6.175237 6.117887 43 H 4.902183 5.042143 4.687620 5.084947 5.405950 44 H 2.748661 1.091606 2.187454 2.818661 4.240887 45 H 3.314489 1.091668 2.179275 2.761070 4.184079 46 H 5.981090 4.192752 2.765395 2.163005 1.091741 47 H 6.787353 4.713555 3.502545 2.171211 1.092239 48 H 5.787574 4.240501 2.809418 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595350 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791083 24 C 5.538796 4.937614 3.764482 2.456426 2.420365 25 C 4.154519 3.757125 2.486618 3.724068 1.399826 26 C 3.861388 6.237270 5.764050 10.336349 6.786026 27 C 4.890335 7.259065 6.597025 10.623139 7.434020 28 C 6.140719 8.543341 7.946924 11.972654 8.815746 29 C 6.575366 8.973369 8.566075 12.990132 9.583937 30 C 5.852803 8.173542 7.947322 12.764373 9.096516 31 C 4.503732 6.807729 6.584546 11.501015 7.754052 32 H 6.771830 7.996002 7.091442 8.940682 7.186808 33 H 5.693867 7.604678 7.196165 11.288442 8.065644 34 H 2.522480 4.278923 3.262424 7.142190 3.856186 35 H 2.120274 4.255643 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817355 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877934 4.636271 2.673105 3.405342 40 H 3.772837 4.023320 2.683259 4.600321 2.149140 41 H 4.929959 7.191079 6.352624 9.895163 7.004765 42 H 7.641057 10.040347 9.644634 14.016556 10.657954 43 H 6.484416 8.709542 8.627261 13.634106 9.850250 44 H 3.351605 5.078098 4.946089 9.820984 6.065576 45 H 2.564225 3.917457 3.498402 8.054298 4.423333 46 H 2.756045 4.794574 4.179185 8.561101 5.074708 47 H 2.696661 4.495622 4.398065 9.428290 5.583277 48 H 3.437404 5.712068 5.401925 10.235684 6.524949 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043166 9.094186 9.062683 7.972180 6.755460 27 C 8.751707 9.673148 9.446133 8.242711 7.147611 28 C 10.133504 11.059488 10.815946 9.594849 8.519480 29 C 10.860039 11.885013 11.770826 10.608554 9.453292 30 C 10.304273 11.426030 11.472666 10.406421 9.166398 31 C 8.939914 10.082322 10.183429 9.165268 7.896523 32 H 7.977263 8.427352 8.140718 7.360339 6.849372 33 H 9.076994 10.046668 10.108099 9.211310 8.148998 34 H 5.175503 6.058440 5.889982 4.774803 3.598506 35 H 6.796187 8.068381 8.396181 7.547220 6.170878 36 H 2.926055 4.245386 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344028 9.150908 8.790040 7.531581 6.537537 42 H 11.939719 12.955288 12.815460 11.634111 10.498754 43 H 11.007174 12.180934 12.313811 11.297213 10.025322 44 H 7.008913 8.169832 8.492945 7.736993 6.502718 45 H 5.355587 6.449344 6.740525 6.029432 4.845738 46 H 6.432128 7.417496 7.287109 6.130094 4.898554 47 H 6.784373 7.936845 8.077417 7.109335 5.797395 48 H 7.829515 8.930535 8.921480 7.809958 6.527721 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720080 2.392786 1.384552 32 H 5.555768 5.486428 6.282382 7.062420 7.116600 33 H 3.026021 3.484128 3.852070 3.854842 3.435924 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020294 4.968303 5.018285 4.062166 36 H 7.288109 8.332775 9.610358 10.006592 9.160147 37 H 8.325703 9.172538 10.535568 11.145381 10.466056 38 H 10.066713 10.690406 12.076603 12.870376 12.364809 39 H 8.213281 8.302461 9.607622 10.716237 10.653845 40 H 5.948219 6.225153 7.577980 8.564196 8.370341 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167262 1.083660 44 H 2.734893 3.973917 4.898679 4.949039 4.018685 45 H 3.456500 4.470859 5.687000 6.109059 5.412055 46 H 3.350400 3.701925 4.812327 5.528515 5.299706 47 H 4.010668 4.736857 5.666152 6.000051 5.444445 48 H 2.669736 3.181399 3.947198 4.292494 3.923319 31 32 33 34 35 31 C 0.000000 32 H 6.411540 0.000000 33 H 2.987878 4.162497 0.000000 34 H 4.436404 4.880999 4.865399 0.000000 35 H 2.792148 7.124608 4.746489 3.537610 0.000000 36 H 7.798885 8.815357 8.533834 5.318134 5.198804 37 H 9.084048 8.440406 9.244476 5.702679 6.800876 38 H 11.008030 9.191802 10.887731 7.081061 8.937803 39 H 9.484281 7.399873 9.493959 5.053158 8.091922 40 H 7.156014 6.464193 7.559706 2.810593 5.629113 41 H 3.371464 5.128750 4.055779 3.180202 4.515088 42 H 3.388367 7.825364 4.616174 6.935453 6.025878 43 H 2.133800 7.914551 3.969332 6.558044 4.529357 44 H 2.787700 5.163010 2.714191 3.617900 2.592946 45 H 4.094693 4.590172 3.807010 2.510079 3.091215 46 H 4.293684 7.291110 6.156112 2.657905 3.062330 47 H 4.447390 8.528193 6.766043 3.933993 2.517888 48 H 3.119818 7.773024 5.643918 3.751424 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309963 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289125 4.958116 4.298251 0.000000 40 H 4.746979 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877826 10.191185 7.486500 5.567698 42 H 11.068914 12.228517 13.944784 11.703264 9.590509 43 H 9.643809 11.082715 13.086141 11.599314 9.274015 44 H 5.965998 7.004335 8.971552 8.267248 6.075402 45 H 4.824984 5.459919 7.269926 6.604381 4.538205 46 H 5.807187 6.867843 8.445867 6.358124 4.011341 47 H 5.388591 6.974383 8.872159 7.525473 5.128701 48 H 6.710522 8.108404 9.923091 8.076557 5.683612 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531499 0.000000 44 H 4.466635 5.945763 4.491572 0.000000 45 H 4.550931 7.164022 6.059297 1.779292 0.000000 46 H 3.530801 6.493100 6.136214 4.755739 4.369446 47 H 4.902371 6.922400 6.029079 4.927151 4.844575 48 H 3.520047 5.196624 4.635348 4.446889 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216311286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000012 0.000006 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2215 1141. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000127 -0.000004247 -0.000002109 2 9 -0.000001148 -0.000001852 -0.000000570 3 9 0.000001955 0.000004350 0.000001531 4 8 0.000000719 0.000001420 0.000000319 5 7 -0.000002683 0.000000885 0.000001375 6 7 -0.000003204 0.000002287 0.000001879 7 7 -0.000004000 0.000003171 0.000002719 8 7 0.000000671 -0.000001338 -0.000000793 9 7 0.000001220 0.000001633 0.000000398 10 6 -0.000003723 0.000003110 0.000002914 11 6 -0.000003456 0.000001921 0.000002049 12 6 -0.000002184 -0.000000343 0.000000507 13 6 0.000000156 0.000000027 -0.000000067 14 6 0.000000723 -0.000001686 -0.000001068 15 6 0.000002988 -0.000001146 -0.000001479 16 6 0.000000793 -0.000002245 -0.000001289 17 6 0.000000122 -0.000003987 -0.000002028 18 6 0.000000503 -0.000002274 -0.000001197 19 6 0.000001337 0.000000684 0.000000379 20 6 0.000000617 -0.000001461 -0.000000915 21 6 -0.000000183 -0.000002284 -0.000001200 22 6 -0.000000199 -0.000001429 -0.000000663 23 6 0.000000800 0.000000214 -0.000000415 24 6 0.000001777 0.000000938 -0.000000153 25 6 0.000001259 0.000000307 -0.000000359 26 6 0.000000167 0.000000594 0.000000388 27 6 0.000001046 0.000002260 0.000000687 28 6 0.000001225 0.000002803 0.000001050 29 6 0.000000546 0.000001866 0.000000795 30 6 -0.000000197 0.000000299 0.000000147 31 6 -0.000000432 -0.000000235 0.000000029 32 1 -0.000004061 0.000004239 0.000003315 33 1 -0.000003558 0.000001242 0.000001696 34 1 0.000000616 0.000000824 0.000000260 35 1 0.000000334 -0.000002436 -0.000001326 36 1 -0.000000271 -0.000004861 -0.000002350 37 1 -0.000000897 -0.000003528 -0.000001425 38 1 -0.000000575 -0.000002143 -0.000000811 39 1 0.000002395 0.000002199 0.000000356 40 1 0.000002089 0.000000789 -0.000000223 41 1 0.000001537 0.000002994 0.000001022 42 1 0.000000731 0.000002365 0.000000941 43 1 -0.000000679 -0.000000531 -0.000000047 44 1 -0.000002614 -0.000001271 0.000000208 45 1 -0.000002117 -0.000000879 0.000000220 46 1 0.000003412 -0.000000209 -0.000001180 47 1 0.000003473 -0.000002294 -0.000002193 48 1 0.000003097 -0.000000740 -0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004861 RMS 0.000001855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000097 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 19 95 DE= 2.14D-11 DEPred=-1.91D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00181 0.00272 0.00340 0.00395 0.00692 Eigenvalues --- 0.00877 0.01005 0.01242 0.01387 0.01617 Eigenvalues --- 0.01689 0.01813 0.01896 0.02074 0.02102 Eigenvalues --- 0.02150 0.02161 0.02188 0.02195 0.02201 Eigenvalues --- 0.02210 0.02217 0.02225 0.02234 0.02241 Eigenvalues --- 0.02261 0.02267 0.02281 0.02311 0.02433 Eigenvalues --- 0.02486 0.02687 0.03341 0.03828 0.04497 Eigenvalues --- 0.04914 0.05005 0.05375 0.05565 0.05666 Eigenvalues --- 0.05732 0.05954 0.06515 0.06812 0.07872 Eigenvalues --- 0.08009 0.08251 0.08609 0.09318 0.12780 Eigenvalues --- 0.15186 0.15271 0.15865 0.15954 0.15979 Eigenvalues --- 0.15993 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16019 0.16025 0.16133 0.16818 0.17693 Eigenvalues --- 0.18768 0.19687 0.21809 0.21903 0.22048 Eigenvalues --- 0.22885 0.22997 0.23209 0.23765 0.24013 Eigenvalues --- 0.24601 0.24636 0.24841 0.24932 0.24994 Eigenvalues --- 0.25127 0.25461 0.25922 0.26232 0.28110 Eigenvalues --- 0.29084 0.29460 0.29684 0.30689 0.32547 Eigenvalues --- 0.33302 0.33517 0.34380 0.34519 0.34662 Eigenvalues --- 0.34717 0.34838 0.35022 0.35396 0.35484 Eigenvalues --- 0.35506 0.35540 0.35544 0.35627 0.35699 Eigenvalues --- 0.35793 0.35951 0.36343 0.36808 0.37155 Eigenvalues --- 0.38596 0.38919 0.40179 0.42487 0.42609 Eigenvalues --- 0.42990 0.43799 0.45794 0.45921 0.46504 Eigenvalues --- 0.46926 0.47052 0.47184 0.47533 0.47773 Eigenvalues --- 0.48121 0.48498 0.50523 0.50817 0.53020 Eigenvalues --- 0.53239 0.54000 0.54581 0.57100 0.60281 Eigenvalues --- 0.64731 0.70494 1.29940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.32950646D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29040 0.70960 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 -0.00000 0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 -0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 -0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 -0.00000 0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 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D115 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 -0.00000 -0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000012 0.000004 NO Predicted change in Energy=-3.001467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963346 7.934003 6.651642 2 9 0 -2.033484 10.791890 2.892935 3 9 0 2.330434 9.570810 -0.073273 4 8 0 1.107541 8.410840 4.416129 5 7 0 1.139983 11.152631 5.064390 6 7 0 2.168738 10.875927 5.890122 7 7 0 2.738528 12.508541 4.434594 8 7 0 -0.478881 7.355816 6.488332 9 7 0 3.707008 4.241668 12.056710 10 6 0 3.100280 11.713530 5.476465 11 6 0 1.500075 12.121398 4.200878 12 6 0 -0.086703 10.387087 5.130328 13 6 0 -0.047049 9.169791 4.171171 14 6 0 -1.327770 8.298338 4.357739 15 6 0 -1.293604 7.068917 3.440061 16 6 0 -1.457885 7.852550 5.790809 17 6 0 -2.195271 7.250140 8.027592 18 6 0 -0.874475 7.014122 7.766723 19 6 0 2.936080 4.713987 11.333915 20 6 0 0.108862 6.431825 8.698280 21 6 0 -0.140713 6.388283 10.075657 22 6 0 0.780880 5.823532 10.942995 23 6 0 1.975858 5.299550 10.436792 24 6 0 2.241285 5.346983 9.064421 25 6 0 1.310567 5.910794 8.204371 26 6 0 0.048636 9.668731 2.734308 27 6 0 1.163738 9.371493 1.952154 28 6 0 1.248237 9.869667 0.660842 29 6 0 0.260975 10.664937 0.101220 30 6 0 -0.856146 10.968312 0.872959 31 6 0 -0.940071 10.468422 2.161389 32 1 0 4.072576 11.757377 5.945561 33 1 0 0.833768 12.504636 3.439947 34 1 0 1.010898 8.011563 5.298146 35 1 0 -2.196967 8.913811 4.110617 36 1 0 -2.752093 7.042103 8.928926 37 1 0 -1.053387 6.815270 10.477744 38 1 0 0.587734 5.792792 12.009291 39 1 0 3.170510 4.941067 8.680809 40 1 0 1.505601 5.946010 7.138822 41 1 0 1.961102 8.762105 2.357485 42 1 0 0.371486 11.034060 -0.911216 43 1 0 -1.661410 11.585861 0.492825 44 1 0 -0.929920 11.037476 4.890370 45 1 0 -0.180561 10.044679 6.162649 46 1 0 -0.400356 6.477149 3.649385 47 1 0 -2.176669 6.447448 3.604255 48 1 0 -1.273980 7.375090 2.391697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812487 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668727 4.225583 4.795386 0.000000 5 N 5.451261 3.862156 5.505898 2.817572 0.000000 6 N 5.964320 5.162254 6.106682 3.061935 1.347864 7 N 7.638918 5.300539 5.396079 4.410398 2.188717 8 N 2.556078 5.210592 7.473495 2.814931 4.366250 9 N 9.345680 12.642525 13.320331 9.083926 10.160885 10 C 7.241093 5.820617 5.998625 4.000385 2.080186 11 C 6.592621 3.995541 5.046123 3.737466 1.346784 12 C 4.075180 2.993284 5.795371 2.416991 1.447469 13 C 4.023020 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976824 5.885195 2.438608 3.838770 15 C 3.721648 3.835009 5.633528 2.918727 5.023696 16 C 1.736111 4.167578 7.189662 2.963586 4.262293 17 C 1.717803 6.239781 9.565121 5.029757 5.927388 18 C 2.540270 6.274443 8.847239 4.135902 5.337406 19 C 8.191179 11.527689 12.412876 8.053946 9.164554 20 C 3.985440 7.569798 9.577513 4.821896 6.046022 21 C 4.698978 8.635151 10.919516 6.138333 7.032211 22 C 6.073635 9.869584 11.738884 7.028574 7.942686 23 C 6.757474 10.156299 11.350369 6.832459 7.988740 24 C 6.293041 9.274044 10.067081 5.681480 7.135731 25 C 4.977015 7.951045 9.107977 4.543372 6.112727 26 C 5.237062 2.371049 3.619213 2.352039 2.970232 27 C 6.417506 3.622820 2.345904 2.645219 3.585949 28 C 7.574557 4.074608 1.341414 4.031148 4.587913 29 C 7.795016 3.615845 2.347386 4.941262 5.063947 30 C 6.858607 2.344686 3.605920 4.790697 4.646138 31 C 5.538889 1.354749 4.061480 3.675623 3.636232 32 H 8.038715 6.894539 6.636452 4.725453 3.121263 33 H 6.754534 3.384354 4.815606 4.217469 2.135533 34 H 4.199117 4.773208 5.746701 0.972994 3.152398 35 H 2.829163 2.244249 6.199512 3.356499 4.130040 36 H 2.454820 7.142163 10.642652 6.093895 6.854148 37 H 4.420245 8.619943 11.417846 6.630130 7.275162 38 H 6.774907 10.722392 12.778842 8.048633 8.790023 39 H 7.120350 9.737206 9.938522 5.872195 7.468940 40 H 4.915379 7.350866 8.113806 3.694171 5.616569 41 H 6.586025 4.512588 2.588242 2.256096 3.703537 42 H 8.827700 4.507116 2.584710 5.983616 6.025987 43 H 7.277508 2.555261 4.507296 5.756749 5.379098 44 H 4.107121 2.295193 6.117089 3.357882 2.080396 45 H 3.526749 3.831798 6.739167 2.716426 2.043910 46 H 4.207718 4.675073 5.557530 2.569204 5.122013 47 H 3.480700 4.404617 6.602544 3.911532 5.938933 48 H 4.616651 3.535902 4.887645 3.292832 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445101 6.412499 0.000000 9 N 9.187299 11.286089 7.630624 0.000000 10 C 1.319266 1.359560 5.729218 9.974792 0.000000 11 C 2.202693 1.318435 5.644421 11.343492 2.086656 12 C 2.429664 3.600909 3.344635 10.006657 3.469312 13 C 3.282591 4.356155 2.974259 10.028014 4.252068 14 C 4.606272 5.853760 2.479594 10.053841 5.702869 15 C 5.699469 6.843735 3.168287 10.355970 6.710111 16 C 4.722613 6.413070 1.300666 8.886851 5.981877 17 C 6.062976 8.056227 2.307917 7.753812 7.380580 18 C 5.262729 7.371941 1.381134 6.861521 6.567221 19 C 8.257917 10.411280 6.490061 1.157518 9.128543 20 C 5.646138 7.875319 2.466388 5.387253 6.872051 21 C 6.556769 8.807337 3.730868 4.830888 7.746926 22 C 7.279036 9.533154 4.876363 3.507831 8.363889 23 C 7.197596 9.411568 5.083731 2.596176 8.185861 24 C 6.375786 8.542275 4.250994 3.510536 7.358276 25 C 5.544794 7.731789 2.869669 4.834194 6.657048 26 C 3.988899 4.265093 4.440782 11.390517 4.584011 27 C 4.333698 4.299250 5.228581 11.614017 4.653612 28 C 5.404188 4.840024 6.577388 12.945491 5.479061 29 C 6.098809 5.321210 7.231381 14.002403 6.168829 30 C 5.859214 5.289540 6.687665 13.825571 6.115629 31 C 4.871777 4.781385 5.350089 12.581145 5.372565 32 H 2.098720 2.151035 6.354849 9.693589 1.080432 33 H 3.230820 2.148826 6.125850 12.279282 3.148068 34 H 3.145728 4.894205 2.016430 8.195078 4.254629 35 H 5.106458 6.114422 3.321550 10.946517 6.145306 36 H 6.938813 8.957003 3.349986 7.703600 8.245726 37 H 6.922232 9.127520 4.066651 5.637191 8.139944 38 H 8.110614 10.349070 5.836240 3.483979 9.167652 39 H 6.634308 8.688131 4.894490 3.489082 7.492597 40 H 5.128653 7.204150 2.519695 5.651247 6.210533 41 H 4.122000 4.353683 4.999507 10.842395 4.442597 42 H 7.036571 6.029484 8.306980 15.014307 6.979288 43 H 6.656190 5.978992 7.432211 14.713277 6.893958 44 H 3.259953 3.978603 4.038755 10.910571 4.128325 45 H 2.506881 4.192598 2.724894 9.139371 3.744306 46 H 5.565105 6.844475 2.972851 9.620340 6.558381 47 H 6.612048 7.847642 3.467783 10.532195 7.686545 48 H 6.028859 6.828321 4.173125 11.315523 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332636 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823320 3.914571 2.549920 1.534528 0.000000 16 C 5.431434 2.956392 2.519684 1.506435 2.483362 17 C 7.213077 4.762419 4.813720 3.913962 4.678813 18 C 6.666184 4.352936 4.273118 3.670948 4.347261 19 C 10.383259 8.933408 8.947522 8.927207 9.260068 20 C 7.384669 5.330349 5.292965 4.938429 5.479203 21 C 8.371011 6.360002 6.527520 6.144266 6.769310 22 C 9.253999 7.440822 7.598718 7.344159 7.883432 23 C 9.254762 7.635166 7.637338 7.540662 7.923024 24 C 8.372344 6.804356 6.617721 6.603144 6.862501 25 C 7.391581 5.607076 5.360120 5.240016 5.551721 26 C 3.205164 2.505047 1.524031 2.531402 3.009772 27 C 3.568173 3.563120 2.535888 3.625757 3.681610 28 C 4.203043 4.693196 3.806574 4.771995 4.693529 29 C 4.523698 5.048763 4.346820 5.122779 5.147421 30 C 4.237503 4.365209 3.842853 4.415301 4.688993 31 C 3.584154 3.090219 2.554047 3.111837 3.649195 32 H 3.129568 4.454426 5.178357 6.606806 7.553482 33 H 1.081597 2.861585 3.525864 4.817420 5.837187 34 H 4.281826 2.622213 1.931532 2.536923 3.106734 35 H 4.895393 2.768314 2.165949 1.093334 2.160867 36 H 8.138465 5.720365 5.872015 4.950008 5.679398 37 H 8.606638 6.502862 6.806566 6.303113 7.046349 38 H 10.092321 8.299551 8.558224 8.276060 8.865644 39 H 8.626546 7.271485 6.969335 7.084824 7.205658 40 H 6.838638 5.127635 4.648703 4.614744 4.772558 41 H 3.859468 3.810870 2.736483 3.877213 3.825176 42 H 5.346917 6.093338 5.429672 6.175236 6.117883 43 H 4.902188 5.042142 4.687620 5.084946 5.405947 44 H 2.748666 1.091605 2.187455 2.818663 4.240888 45 H 3.314490 1.091668 2.179275 2.761068 4.184079 46 H 5.981081 4.192754 2.765395 2.163005 1.091741 47 H 6.787349 4.713556 3.502545 2.171211 1.092239 48 H 5.787569 4.240501 2.809419 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610190 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026315 2.502251 3.721979 1.400483 22 C 5.972773 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538796 4.937616 3.764482 2.456426 2.420365 25 C 4.154519 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237271 5.764051 10.336346 6.786025 27 C 4.890334 7.259065 6.597024 10.623135 7.434018 28 C 6.140718 8.543341 7.946923 11.972650 8.815744 29 C 6.575365 8.973370 8.566075 12.990129 9.583935 30 C 5.852803 8.173544 7.947322 12.764371 9.096516 31 C 4.503733 6.807731 6.584547 11.501013 7.754052 32 H 6.771826 7.995996 7.091433 8.940656 7.186793 33 H 5.693868 7.604688 7.196167 11.288431 8.065642 34 H 2.522478 4.278921 3.262421 7.142188 3.856184 35 H 2.120273 4.255643 4.327229 9.806259 5.702960 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817357 2.737929 2.724185 4.589582 2.159709 38 H 6.862702 5.071776 4.650708 2.671082 3.405947 39 H 6.184730 5.877936 4.636272 2.673106 3.405342 40 H 3.772835 4.023323 2.683260 4.600321 2.149140 41 H 4.929957 7.191077 6.352621 9.895158 7.004761 42 H 7.641057 10.040348 9.644633 14.016552 10.657953 43 H 6.484417 8.709546 8.627262 13.634104 9.850250 44 H 3.351611 5.078109 4.946096 9.820986 6.065581 45 H 2.564226 3.917463 3.498407 8.054299 4.423337 46 H 2.756046 4.794573 4.179187 8.561107 5.074712 47 H 2.696660 4.495617 4.398064 9.428295 5.583277 48 H 3.437404 5.712066 5.401926 10.235689 6.524951 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043171 9.094189 9.062681 7.972172 6.755453 27 C 8.751710 9.673150 9.446129 8.242701 7.147602 28 C 10.133507 11.059490 10.815943 9.594840 8.519471 29 C 10.860043 11.885016 11.770823 10.608545 9.453284 30 C 10.304279 11.426033 11.472664 10.406414 9.166391 31 C 8.939919 10.082326 10.183427 9.165261 7.896517 32 H 7.977260 8.427344 8.140696 7.360304 6.849340 33 H 9.077006 10.046675 10.108090 9.211287 8.148977 34 H 5.175506 6.058441 5.889979 4.774795 3.598496 35 H 6.796188 8.068382 8.396180 7.547218 6.170877 36 H 2.926052 4.245385 5.259627 5.274999 4.279024 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150989 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344030 9.150909 8.790035 7.531571 6.537526 42 H 11.939723 12.955290 12.815457 11.634102 10.498746 43 H 11.007180 12.180939 12.313810 11.297206 10.025316 44 H 7.008927 8.169843 8.492948 7.736987 6.502712 45 H 5.355601 6.449354 6.740527 6.029425 4.845730 46 H 6.432129 7.417499 7.287114 6.130102 4.898562 47 H 6.784369 7.936843 8.077421 7.109343 5.797403 48 H 7.829516 8.930536 8.921484 7.809964 6.527727 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555779 5.486446 6.282404 7.062439 7.116615 33 H 3.026007 3.484106 3.852047 3.854826 3.435917 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062167 36 H 7.288110 8.332775 9.610358 10.006594 9.160150 37 H 8.325712 9.172546 10.535577 11.145391 10.466067 38 H 10.066719 10.690411 12.076608 12.870382 12.364816 39 H 8.213269 8.302446 9.607607 10.716224 10.653833 40 H 5.948205 6.225137 7.577965 8.564182 8.370329 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973917 4.898679 4.949038 4.018683 45 H 3.456499 4.470860 5.687000 6.109059 5.412054 46 H 3.350396 3.701919 4.812320 5.528508 5.299700 47 H 4.010667 4.736854 5.666149 6.000048 5.444443 48 H 2.669734 3.181397 3.947196 4.292490 3.923314 31 32 33 34 35 31 C 0.000000 32 H 6.411552 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.880998 4.865386 0.000000 35 H 2.792149 7.124609 4.746490 3.537608 0.000000 36 H 7.798888 8.815350 8.533848 5.318132 5.198804 37 H 9.084059 8.440415 9.244502 5.702686 6.800879 38 H 11.008037 9.191802 10.887747 7.081065 8.937805 39 H 9.484270 7.399824 9.493924 5.053146 8.091920 40 H 7.156002 6.464149 7.559670 2.810575 5.629110 41 H 3.371464 5.128769 4.055754 3.180203 4.515088 42 H 3.388367 7.825385 4.616159 6.935454 6.025879 43 H 2.133800 7.914566 3.969331 6.558044 4.529358 44 H 2.787699 5.163009 2.714199 3.617901 2.592947 45 H 4.094691 4.590168 3.807014 2.510080 3.091211 46 H 4.293679 7.291115 6.156096 2.657909 3.062330 47 H 4.447389 8.528196 6.766036 3.933994 2.517888 48 H 3.119814 7.773033 5.643905 3.751428 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309955 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289129 4.958116 4.298251 0.000000 40 H 4.746984 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877833 10.191189 7.486484 5.567680 42 H 11.068915 12.228527 13.944790 11.703250 9.590495 43 H 9.643813 11.082727 13.086148 11.599303 9.274004 44 H 5.966009 7.004358 8.971568 8.267235 6.075388 45 H 4.824991 5.459941 7.269941 6.604368 4.538188 46 H 5.807185 6.867843 8.445869 6.358134 4.011353 47 H 5.388586 6.974375 8.872155 7.525485 5.128715 48 H 6.710519 8.108404 9.923092 8.076565 5.683620 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531499 0.000000 44 H 4.466635 5.945761 4.491570 0.000000 45 H 4.550933 7.164021 6.059295 1.779292 0.000000 46 H 3.530795 6.493093 6.136209 4.755741 4.369448 47 H 4.902369 6.922397 6.029077 4.927153 4.844574 48 H 3.520048 5.196620 4.635343 4.446888 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217036968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000008 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1004. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3067 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2768 371. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000018 -0.000004305 -0.000002153 2 9 -0.000001168 -0.000001838 -0.000000615 3 9 0.000002050 0.000004348 0.000001481 4 8 0.000000721 0.000001322 0.000000280 5 7 -0.000002740 0.000001116 0.000001274 6 7 -0.000003034 0.000001968 0.000001858 7 7 -0.000004079 0.000003197 0.000002788 8 7 0.000000735 -0.000001333 -0.000000819 9 7 0.000001199 0.000001577 0.000000377 10 6 -0.000003758 0.000003252 0.000002850 11 6 -0.000003554 0.000001838 0.000002126 12 6 -0.000002129 -0.000000495 0.000000468 13 6 0.000000034 0.000000103 -0.000000041 14 6 0.000000859 -0.000001640 -0.000001033 15 6 0.000002943 -0.000001128 -0.000001427 16 6 0.000000577 -0.000002202 -0.000001350 17 6 0.000000038 -0.000003921 -0.000002011 18 6 0.000000436 -0.000002294 -0.000001118 19 6 0.000001147 0.000000851 0.000000193 20 6 0.000000634 -0.000001451 -0.000000880 21 6 -0.000000162 -0.000002235 -0.000001149 22 6 0.000000096 -0.000001501 -0.000000720 23 6 0.000000805 0.000000185 -0.000000308 24 6 0.000001686 0.000000872 0.000000030 25 6 0.000001376 0.000000197 -0.000000353 26 6 0.000000244 0.000000634 0.000000314 27 6 0.000001066 0.000002268 0.000000738 28 6 0.000001088 0.000002819 0.000001180 29 6 0.000000613 0.000001857 0.000000690 30 6 -0.000000233 0.000000276 0.000000195 31 6 -0.000000403 -0.000000252 0.000000058 32 1 -0.000004061 0.000004221 0.000003318 33 1 -0.000003511 0.000001283 0.000001747 34 1 0.000000652 0.000000853 0.000000228 35 1 0.000000331 -0.000002460 -0.000001321 36 1 -0.000000248 -0.000004866 -0.000002336 37 1 -0.000000889 -0.000003443 -0.000001428 38 1 -0.000000562 -0.000002080 -0.000000853 39 1 0.000002322 0.000002155 0.000000349 40 1 0.000002048 0.000000756 -0.000000270 41 1 0.000001528 0.000003034 0.000001014 42 1 0.000000723 0.000002362 0.000000942 43 1 -0.000000707 -0.000000542 -0.000000054 44 1 -0.000002609 -0.000001258 0.000000169 45 1 -0.000002154 -0.000000833 0.000000285 46 1 0.000003441 -0.000000207 -0.000001185 47 1 0.000003482 -0.000002296 -0.000002198 48 1 0.000003106 -0.000000765 -0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004866 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000038 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 19 96 DE= -2.46D-11 DEPred=-3.00D-11 R= 8.18D-01 Trust test= 8.18D-01 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00245 0.00302 0.00366 0.00663 Eigenvalues --- 0.00822 0.01000 0.01178 0.01351 0.01615 Eigenvalues --- 0.01686 0.01816 0.01912 0.02082 0.02103 Eigenvalues --- 0.02151 0.02161 0.02188 0.02196 0.02203 Eigenvalues --- 0.02210 0.02216 0.02229 0.02234 0.02242 Eigenvalues --- 0.02259 0.02266 0.02276 0.02304 0.02443 Eigenvalues --- 0.02487 0.02712 0.03330 0.03727 0.04549 Eigenvalues --- 0.04981 0.04990 0.05435 0.05555 0.05640 Eigenvalues --- 0.05681 0.05926 0.06522 0.06864 0.07409 Eigenvalues --- 0.08001 0.08253 0.08555 0.09425 0.12765 Eigenvalues --- 0.14636 0.15362 0.15855 0.15954 0.15980 Eigenvalues --- 0.15995 0.15999 0.16001 0.16005 0.16010 Eigenvalues --- 0.16015 0.16035 0.16156 0.16831 0.17542 Eigenvalues --- 0.18781 0.19753 0.21725 0.21982 0.22037 Eigenvalues --- 0.22864 0.22934 0.23283 0.23825 0.24094 Eigenvalues --- 0.24626 0.24647 0.24877 0.24943 0.24992 Eigenvalues --- 0.25122 0.25403 0.25932 0.26491 0.28084 Eigenvalues --- 0.29120 0.29465 0.29743 0.30651 0.32492 Eigenvalues --- 0.33290 0.33629 0.34234 0.34540 0.34672 Eigenvalues --- 0.34719 0.34754 0.35012 0.35398 0.35487 Eigenvalues --- 0.35512 0.35543 0.35556 0.35618 0.35692 Eigenvalues --- 0.35794 0.35922 0.36288 0.36479 0.37625 Eigenvalues --- 0.38674 0.39043 0.40220 0.42492 0.42545 Eigenvalues --- 0.43166 0.43646 0.45807 0.45975 0.46509 Eigenvalues --- 0.46930 0.47089 0.47278 0.47597 0.47798 Eigenvalues --- 0.48097 0.49158 0.50464 0.50818 0.52603 Eigenvalues --- 0.53239 0.54094 0.54759 0.57027 0.60042 Eigenvalues --- 0.64731 0.68555 1.29891 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.69199836D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90301 0.09699 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 -0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 -0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 -0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 -0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 -0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 -0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 -0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 -0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 0.00000 -0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 -0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 -0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 -0.00000 0.00000 -0.00000 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1.90103 -0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 -0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 -0.00000 0.00000 0.00000 2.16297 A42 1.92616 0.00000 -0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 0.00000 -0.00000 0.00000 2.11156 A44 2.24517 -0.00000 -0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 0.00000 -0.00000 0.00000 0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 0.00000 -0.00000 0.00000 0.00000 2.10562 A52 2.09693 -0.00000 -0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 -0.00000 0.00000 2.08045 A54 2.08748 0.00000 -0.00000 0.00000 0.00000 2.08748 A55 2.10443 0.00000 -0.00000 0.00000 0.00000 2.10443 A56 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 0.00000 -0.00000 0.00000 0.00000 2.09327 A59 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 -0.00000 -0.00000 0.00000 0.00000 2.09112 A62 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 0.00000 -0.00000 0.00000 0.00000 2.10432 A64 2.08205 -0.00000 -0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 -0.00000 -0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 -0.00000 -0.00000 0.00000 0.00000 2.04744 A69 2.08818 0.00000 -0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 -0.00000 0.00000 0.00000 2.07004 A73 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 A79 2.12511 -0.00000 0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 0.00000 -0.00000 0.00000 0.00000 2.07961 A81 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A82 2.05467 -0.00000 -0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D2 3.12150 0.00000 0.00000 0.00000 0.00000 3.12150 D3 0.00742 -0.00000 -0.00000 0.00000 0.00000 0.00742 D4 -3.11002 -0.00000 0.00000 -0.00000 -0.00000 -3.11002 D5 1.18028 -0.00000 -0.00000 -0.00000 -0.00000 1.18027 D6 -0.94345 0.00000 -0.00000 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0.00687 D25 -3.14086 -0.00000 -0.00000 0.00000 0.00000 -3.14086 D26 -0.00592 -0.00000 -0.00000 -0.00000 -0.00000 -0.00592 D27 -3.12792 -0.00000 -0.00000 -0.00000 -0.00000 -3.12793 D28 0.01200 0.00000 -0.00000 0.00000 0.00000 0.01200 D29 3.13939 0.00000 -0.00000 0.00000 0.00000 3.13939 D30 0.92584 0.00000 0.00000 0.00000 0.00000 0.92584 D31 3.05519 -0.00000 0.00000 0.00000 0.00000 3.05520 D32 -1.11244 0.00000 0.00000 0.00000 0.00001 -1.11243 D33 3.05001 -0.00000 0.00000 0.00000 0.00000 3.05002 D34 -1.10381 -0.00000 0.00000 0.00000 0.00000 -1.10381 D35 1.01174 0.00000 0.00000 0.00000 0.00000 1.01174 D36 -1.12799 0.00000 0.00000 0.00000 0.00000 -1.12798 D37 1.00137 -0.00000 0.00000 0.00000 0.00000 1.00138 D38 3.11692 0.00000 0.00000 0.00000 0.00001 3.11693 D39 -0.99848 0.00000 0.00000 0.00000 0.00000 -0.99848 D40 1.12453 0.00000 0.00000 0.00000 0.00000 1.12454 D41 -3.09427 0.00000 0.00000 0.00000 0.00000 -3.09427 D42 -3.11853 0.00000 0.00000 0.00000 0.00000 -3.11853 D43 -0.99552 0.00000 0.00000 0.00000 0.00000 -0.99551 D44 1.06886 0.00000 0.00000 0.00000 0.00000 1.06886 D45 1.06138 -0.00000 0.00000 0.00000 0.00000 1.06138 D46 -3.09879 0.00000 0.00000 0.00000 0.00000 -3.09879 D47 -1.03441 -0.00000 0.00000 0.00000 0.00000 -1.03441 D48 -0.02944 -0.00000 -0.00000 -0.00000 -0.00000 -0.02944 D49 -3.13481 0.00000 -0.00000 -0.00000 -0.00000 -3.13481 D50 2.04052 0.00000 -0.00000 -0.00000 -0.00000 2.04052 D51 -1.06485 0.00000 -0.00000 -0.00000 -0.00000 -1.06485 D52 -2.12941 -0.00000 -0.00000 -0.00000 -0.00000 -2.12941 D53 1.04841 -0.00000 -0.00000 -0.00000 -0.00000 1.04841 D54 1.01096 -0.00000 0.00000 -0.00000 -0.00000 1.01096 D55 3.10616 0.00000 0.00000 -0.00000 -0.00000 3.10615 D56 -1.08152 -0.00000 0.00000 -0.00000 -0.00000 -1.08152 D57 -1.12211 -0.00000 0.00000 -0.00000 -0.00000 -1.12211 D58 0.97308 -0.00000 0.00000 -0.00000 -0.00000 0.97308 D59 3.06860 -0.00000 0.00000 -0.00000 -0.00000 3.06860 D60 3.09260 -0.00000 0.00000 -0.00000 -0.00000 3.09260 D61 -1.09539 0.00000 0.00000 -0.00000 -0.00000 -1.09539 D62 1.00012 -0.00000 0.00000 -0.00000 -0.00000 1.00012 D63 2.35239 -0.00000 -0.00000 0.00000 0.00000 2.35239 D64 -0.81037 -0.00000 -0.00000 0.00000 0.00000 -0.81037 D65 -1.79277 -0.00000 -0.00000 0.00000 0.00000 -1.79277 D66 1.32766 0.00000 -0.00000 0.00000 0.00000 1.32766 D67 0.28918 -0.00000 -0.00000 0.00000 0.00000 0.28918 D68 -2.87358 0.00000 -0.00000 0.00000 0.00000 -2.87357 D69 -0.01243 0.00000 0.00000 -0.00000 -0.00000 -0.01244 D70 -3.13869 0.00000 0.00000 -0.00000 -0.00000 -3.13869 D71 3.10266 0.00000 -0.00000 0.00000 0.00000 3.10266 D72 -0.02360 0.00000 -0.00000 -0.00000 -0.00000 -0.02360 D73 2.85448 -0.00000 -0.00000 -0.00000 -0.00000 2.85447 D74 -0.28929 -0.00000 -0.00000 -0.00000 -0.00000 -0.28930 D75 -0.30318 -0.00000 -0.00000 -0.00000 -0.00000 -0.30318 D76 2.83624 -0.00000 -0.00000 -0.00000 -0.00000 2.83624 D77 3.12678 0.00000 -0.00000 0.00000 0.00000 3.12678 D78 -0.03509 -0.00000 -0.00000 0.00000 -0.00000 -0.03509 D79 -0.01264 0.00000 -0.00000 0.00000 0.00000 -0.01264 D80 3.10867 -0.00000 -0.00000 -0.00000 -0.00000 3.10867 D81 -3.13019 0.00000 0.00000 -0.00000 -0.00000 -3.13019 D82 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00449 D83 0.00927 0.00000 0.00000 -0.00000 0.00000 0.00927 D84 -3.13925 -0.00000 0.00000 -0.00000 -0.00000 -3.13925 D85 0.00699 -0.00000 -0.00000 -0.00000 -0.00000 0.00699 D86 3.13873 -0.00000 -0.00000 -0.00000 -0.00000 3.13873 D87 -3.11452 -0.00000 0.00000 0.00000 0.00000 -3.11452 D88 0.01723 0.00000 0.00000 0.00000 0.00000 0.01723 D89 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D90 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D91 0.00833 0.00000 0.00000 -0.00000 -0.00000 0.00833 D92 -3.12969 0.00000 0.00000 0.00000 0.00000 -3.12969 D93 3.13972 0.00000 -0.00000 0.00000 0.00000 3.13972 D94 0.00089 0.00000 -0.00000 0.00000 0.00000 0.00090 D95 -0.00546 0.00000 -0.00000 0.00000 0.00000 -0.00546 D96 3.13890 0.00000 -0.00000 0.00000 0.00000 3.13890 D97 -0.00031 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.749674D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963347 7.933998 6.651639 2 9 0 -2.033483 10.791891 2.892938 3 9 0 2.330436 9.570816 -0.073272 4 8 0 1.107540 8.410834 4.416125 5 7 0 1.139986 11.152627 5.064387 6 7 0 2.168747 10.875921 5.890112 7 7 0 2.738523 12.508547 4.434591 8 7 0 -0.478882 7.355813 6.488332 9 7 0 3.707008 4.241676 12.056716 10 6 0 3.100283 11.713530 5.476454 11 6 0 1.500069 12.121401 4.200880 12 6 0 -0.086699 10.387081 5.130330 13 6 0 -0.047049 9.169787 4.171170 14 6 0 -1.327771 8.298335 4.357738 15 6 0 -1.293607 7.068915 3.440058 16 6 0 -1.457886 7.852546 5.790807 17 6 0 -2.195273 7.250135 8.027590 18 6 0 -0.874476 7.014119 7.766722 19 6 0 2.936079 4.713993 11.333920 20 6 0 0.108861 6.431824 8.698280 21 6 0 -0.140713 6.388286 10.075658 22 6 0 0.780880 5.823538 10.942997 23 6 0 1.975857 5.299553 10.436796 24 6 0 2.241283 5.346981 9.064424 25 6 0 1.310565 5.910790 8.204373 26 6 0 0.048637 9.668730 2.734309 27 6 0 1.163738 9.371494 1.952154 28 6 0 1.248239 9.869672 0.660844 29 6 0 0.260977 10.664944 0.101223 30 6 0 -0.856144 10.968317 0.872963 31 6 0 -0.940069 10.468424 2.161391 32 1 0 4.072582 11.757377 5.945545 33 1 0 0.833756 12.504640 3.439955 34 1 0 1.010898 8.011556 5.298142 35 1 0 -2.196966 8.913810 4.110617 36 1 0 -2.752095 7.042098 8.928924 37 1 0 -1.053386 6.815275 10.477744 38 1 0 0.587734 5.792802 12.009293 39 1 0 3.170508 4.941063 8.680813 40 1 0 1.505599 5.946002 7.138823 41 1 0 1.961102 8.762105 2.357483 42 1 0 0.371489 11.034069 -0.911212 43 1 0 -1.661408 11.585868 0.492830 44 1 0 -0.929918 11.037470 4.890376 45 1 0 -0.180552 10.044671 6.162651 46 1 0 -0.400358 6.477147 3.649380 47 1 0 -2.176671 6.447447 3.604253 48 1 0 -1.273984 7.375091 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812487 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668728 4.225583 4.795385 0.000000 5 N 5.451265 3.862153 5.505891 2.817574 0.000000 6 N 5.964329 5.162252 6.106668 3.061935 1.347863 7 N 7.638921 5.300531 5.396075 4.410407 2.188717 8 N 2.556078 5.210592 7.473497 2.814932 4.366251 9 N 9.345680 12.642522 13.320335 9.083928 10.160881 10 C 7.241100 5.820612 5.998613 4.000390 2.080186 11 C 6.592621 3.995534 5.046124 3.737474 1.346784 12 C 4.075181 2.993285 5.795369 2.416991 1.447469 13 C 4.023021 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438607 3.838771 15 C 3.721647 3.835010 5.633532 2.918726 5.023696 16 C 1.736111 4.167578 7.189663 2.963587 4.262295 17 C 1.717803 6.239780 9.565122 5.029759 5.927391 18 C 2.540270 6.274443 8.847241 4.135904 5.337408 19 C 8.191180 11.527687 12.412880 8.053948 9.164552 20 C 3.985440 7.569796 9.577516 4.821898 6.046022 21 C 4.698978 8.635147 10.919517 6.138334 7.032209 22 C 6.073635 9.869581 11.738885 7.028575 7.942683 23 C 6.757474 10.156297 11.350372 6.832461 7.988738 24 C 6.293041 9.274044 10.067086 5.681483 7.135732 25 C 4.977015 7.951046 9.107982 4.543375 6.112729 26 C 5.237062 2.371049 3.619214 2.352039 2.970229 27 C 6.417507 3.622820 2.345904 2.645218 3.585944 28 C 7.574557 4.074608 1.341414 4.031146 4.587907 29 C 7.795017 3.615845 2.347386 4.941261 5.063940 30 C 6.858607 2.344686 3.605920 4.790696 4.646132 31 C 5.538889 1.354749 4.061480 3.675623 3.636227 32 H 8.038725 6.894534 6.636436 4.725458 3.121263 33 H 6.754530 3.384345 4.815614 4.217477 2.135532 34 H 4.199118 4.773208 5.746700 0.972994 3.152400 35 H 2.829163 2.244250 6.199513 3.356499 4.130040 36 H 2.454820 7.142162 10.642654 6.093897 6.854151 37 H 4.420245 8.619938 11.417846 6.630131 7.275159 38 H 6.774907 10.722388 12.778842 8.048633 8.790019 39 H 7.120351 9.737207 9.938529 5.872198 7.468941 40 H 4.915379 7.350869 8.113813 3.694175 5.616573 41 H 6.586026 4.512588 2.588242 2.256095 3.703533 42 H 8.827700 4.507116 2.584710 5.983616 6.025980 43 H 7.277508 2.555261 4.507296 5.756748 5.379092 44 H 4.107118 2.295195 6.117090 3.357882 2.080395 45 H 3.526755 3.831802 6.739164 2.716424 2.043910 46 H 4.207718 4.675074 5.557532 2.569203 5.122013 47 H 3.480698 4.404618 6.602548 3.911531 5.938933 48 H 4.616649 3.535903 4.887650 3.292831 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445105 6.412504 0.000000 9 N 9.187299 11.286094 7.630625 0.000000 10 C 1.319266 1.359560 5.729225 9.974796 0.000000 11 C 2.202693 1.318435 5.644423 11.343492 2.086656 12 C 2.429665 3.600910 3.344631 10.006650 3.469312 13 C 3.282590 4.356158 2.974259 10.028014 4.252069 14 C 4.606273 5.853762 2.479595 10.053843 5.702872 15 C 5.699469 6.843738 3.168289 10.355976 6.710113 16 C 4.722618 6.413073 1.300666 8.886851 5.981883 17 C 6.062986 8.056232 2.307917 7.753813 7.380589 18 C 5.262736 7.371947 1.381134 6.861522 6.567229 19 C 8.257918 10.411285 6.490062 1.157518 9.128548 20 C 5.646144 7.875324 2.466388 5.387254 6.872059 21 C 6.556772 8.807339 3.730868 4.830888 7.746932 22 C 7.279038 9.533156 4.876363 3.507831 8.363894 23 C 7.197598 9.411574 5.083731 2.596176 8.185867 24 C 6.375789 8.542284 4.250994 3.510536 7.358284 25 C 5.544799 7.731798 2.869670 4.834194 6.657058 26 C 3.988893 4.265091 4.440782 11.390517 4.584006 27 C 4.333688 4.299249 5.228583 11.614019 4.653604 28 C 5.404176 4.840018 6.577389 12.945493 5.479050 29 C 6.098797 5.321201 7.231383 14.002404 6.168817 30 C 5.859205 5.289530 6.687666 13.825570 6.115618 31 C 4.871771 4.781378 5.350089 12.581144 5.372558 32 H 2.098721 2.151035 6.354857 9.693598 1.080432 33 H 3.230820 2.148826 6.125850 12.279281 3.148068 34 H 3.145731 4.894214 2.016431 8.195080 4.254637 35 H 5.106460 6.114421 3.321550 10.946517 6.145307 36 H 6.938823 8.957007 3.349986 7.703601 8.245736 37 H 6.922236 9.127519 4.066650 5.637191 8.139949 38 H 8.110615 10.349070 5.836240 3.483979 9.167656 39 H 6.634310 8.688143 4.894491 3.489083 7.492607 40 H 5.128659 7.204163 2.519696 5.651248 6.210544 41 H 4.121990 4.353687 4.999509 10.842398 4.442592 42 H 7.036558 6.029473 8.306982 15.014309 6.979274 43 H 6.656182 5.978980 7.432211 14.713276 6.893947 44 H 3.259953 3.978601 4.038749 10.910561 4.128325 45 H 2.506882 4.192597 2.724890 9.139359 3.744307 46 H 5.565105 6.844481 2.972855 9.620348 6.558384 47 H 6.612049 7.847644 3.467784 10.532201 7.686548 48 H 6.028858 6.828324 4.173127 11.315529 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823322 3.914571 2.549920 1.534528 0.000000 16 C 5.431435 2.956391 2.519684 1.506435 2.483362 17 C 7.213078 4.762418 4.813720 3.913962 4.678813 18 C 6.666185 4.352934 4.273118 3.670949 4.347263 19 C 10.383260 8.933401 8.947522 8.927208 9.260074 20 C 7.384671 5.330344 5.292965 4.938429 5.479206 21 C 8.371009 6.359996 6.527518 6.144266 6.769313 22 C 9.253997 7.440815 7.598717 7.344159 7.883436 23 C 9.254763 7.635159 7.637337 7.540663 7.923028 24 C 8.372348 6.804351 6.617721 6.603145 6.862506 25 C 7.391586 5.607072 5.360121 5.240018 5.551726 26 C 3.205165 2.505047 1.524031 2.531403 3.009773 27 C 3.568175 3.563118 2.535887 3.625758 3.681612 28 C 4.203042 4.693195 3.806573 4.771996 4.693532 29 C 4.523693 5.048762 4.346820 5.122780 5.147424 30 C 4.237496 4.365209 3.842853 4.415302 4.688996 31 C 3.584149 3.090219 2.554047 3.111838 3.649197 32 H 3.129567 4.454426 5.178357 6.606809 7.553484 33 H 1.081597 2.861584 3.525867 4.817419 5.837189 34 H 4.281833 2.622212 1.931532 2.536922 3.106733 35 H 4.895391 2.768315 2.165949 1.093334 2.160867 36 H 8.138466 5.720364 5.872015 4.950008 5.679398 37 H 8.606633 6.502854 6.806564 6.303112 7.046351 38 H 10.092316 8.299542 8.558221 8.276060 8.865648 39 H 8.626553 7.271481 6.969337 7.084827 7.205664 40 H 6.838647 5.127634 4.648706 4.614747 4.772562 41 H 3.859473 3.810868 2.736482 3.877214 3.825178 42 H 5.346912 6.093337 5.429671 6.175237 6.117887 43 H 4.902179 5.042142 4.687620 5.084948 5.405949 44 H 2.748663 1.091605 2.187454 2.818662 4.240887 45 H 3.314489 1.091668 2.179275 2.761071 4.184080 46 H 5.981085 4.192753 2.765394 2.163005 1.091741 47 H 6.787351 4.713556 3.502545 2.171211 1.092239 48 H 5.787571 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026315 2.502250 3.721979 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937616 3.764482 2.456426 2.420365 25 C 4.154519 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237271 5.764051 10.336347 6.786026 27 C 4.890335 7.259066 6.597025 10.623137 7.434020 28 C 6.140719 8.543342 7.946925 11.972652 8.815745 29 C 6.575366 8.973370 8.566076 12.990130 9.583936 30 C 5.852804 8.173544 7.947323 12.764370 9.096516 31 C 4.503733 6.807731 6.584547 11.501013 7.754052 32 H 6.771834 7.996009 7.091444 8.940666 7.186805 33 H 5.693866 7.604685 7.196166 11.288430 8.065641 34 H 2.522478 4.278923 3.262423 7.142189 3.856185 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817357 2.737930 2.724185 4.589582 2.159709 38 H 6.862702 5.071776 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772837 4.023322 2.683260 4.600322 2.149140 41 H 4.929958 7.191079 6.352623 9.895161 7.004764 42 H 7.641058 10.040348 9.644635 14.016553 10.657954 43 H 6.484418 8.709546 8.627262 13.634104 9.850250 44 H 3.351607 5.078104 4.946089 9.820976 6.065573 45 H 2.564228 3.917465 3.498403 8.054288 4.423330 46 H 2.756048 4.794575 4.179191 8.561115 5.074717 47 H 2.696660 4.495616 4.398066 9.428300 5.583280 48 H 3.437404 5.712066 5.401928 10.235695 6.524954 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043169 9.094188 9.062681 7.972174 6.755455 27 C 8.751710 9.673150 9.446131 8.242705 7.147605 28 C 10.133507 11.059490 10.815944 9.594844 8.519475 29 C 10.860042 11.885015 11.770824 10.608549 9.453287 30 C 10.304277 11.426031 11.472664 10.406416 9.166393 31 C 8.939917 10.082323 10.183427 9.165262 7.896518 32 H 7.977270 8.427354 8.140706 7.360315 6.849352 33 H 9.077000 10.046670 10.108089 9.211290 8.148980 34 H 5.175507 6.058442 5.889980 4.774797 3.598499 35 H 6.796187 8.068381 8.396180 7.547220 6.170878 36 H 2.926053 4.245385 5.259627 5.274998 4.279023 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344031 9.150910 8.790038 7.531575 6.537531 42 H 11.939722 12.955289 12.815458 11.634106 10.498749 43 H 11.007177 12.180936 12.313809 11.297208 10.025318 44 H 7.008916 8.169832 8.492938 7.736980 6.502706 45 H 5.355592 6.449344 6.740517 6.029417 4.845723 46 H 6.432135 7.417506 7.287122 6.130110 4.898569 47 H 6.784373 7.936848 8.077425 7.109347 5.797406 48 H 7.829519 8.930540 8.921489 7.809970 6.527732 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555774 5.486436 6.282389 7.062424 7.116603 33 H 3.026010 3.484114 3.852053 3.854827 3.435913 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018287 4.062168 36 H 7.288110 8.332776 9.610359 10.006594 9.160149 37 H 8.325710 9.172545 10.535575 11.145388 10.466063 38 H 10.066717 10.690410 12.076607 12.870380 12.364813 39 H 8.213272 8.302451 9.607612 10.716228 10.653837 40 H 5.948209 6.225143 7.577970 8.564188 8.370333 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949040 4.018686 45 H 3.456499 4.470858 5.686998 6.109058 5.412055 46 H 3.350396 3.701921 4.812322 5.528510 5.299702 47 H 4.010668 4.736857 5.666153 6.000052 5.444447 48 H 2.669736 3.181401 3.947200 4.292494 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411544 0.000000 33 H 2.987868 4.162497 0.000000 34 H 4.436404 4.881006 4.865392 0.000000 35 H 2.792149 7.124610 4.746486 3.537608 0.000000 36 H 7.798888 8.815364 8.533843 5.318134 5.198803 37 H 9.084055 8.440424 9.244493 5.702686 6.800877 38 H 11.008034 9.191810 10.887739 7.081066 8.937804 39 H 9.484273 7.399836 9.493930 5.053148 8.091921 40 H 7.156006 6.464163 7.559678 2.810578 5.629112 41 H 3.371464 5.128762 4.055765 3.180202 4.515089 42 H 3.388367 7.825368 4.616159 6.935453 6.025880 43 H 2.133801 7.914553 3.969323 6.558044 4.529360 44 H 2.787701 5.163008 2.714195 3.617899 2.592946 45 H 4.094693 4.590169 3.807012 2.510077 3.091216 46 H 4.293680 7.291118 6.156101 2.657908 3.062331 47 H 4.447391 8.528199 6.766037 3.933993 2.517889 48 H 3.119816 7.773034 5.643908 3.751427 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309957 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289128 4.958116 4.298251 0.000000 40 H 4.746983 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877833 10.191189 7.486489 5.567686 42 H 11.068915 12.228524 13.944788 11.703255 9.590501 43 H 9.643813 11.082722 13.086144 11.599306 9.274009 44 H 5.966004 7.004345 8.971555 8.267230 6.075385 45 H 4.824992 5.459933 7.269931 6.604360 4.538183 46 H 5.807187 6.867848 8.445875 6.358141 4.011359 47 H 5.388585 6.974378 8.872159 7.525489 5.128718 48 H 6.710518 8.108405 9.923096 8.076571 5.683625 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945763 4.491573 0.000000 45 H 4.550930 7.164020 6.059297 1.779292 0.000000 46 H 3.530796 6.493095 6.136211 4.755740 4.369448 47 H 4.902371 6.922402 6.029081 4.927151 4.844576 48 H 3.520051 5.196624 4.635346 4.446888 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216542574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000010 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 955. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 2547 458. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 955. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2067 1015. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000086 -0.000004341 -0.000002129 2 9 -0.000001158 -0.000001850 -0.000000539 3 9 0.000001974 0.000004350 0.000001540 4 8 0.000000746 0.000001294 0.000000422 5 7 -0.000002929 0.000001325 0.000001282 6 7 -0.000002983 0.000001976 0.000002201 7 7 -0.000004254 0.000003112 0.000002727 8 7 0.000000887 -0.000001334 -0.000000947 9 7 0.000001231 0.000001515 0.000000394 10 6 -0.000003748 0.000003266 0.000002721 11 6 -0.000003377 0.000001772 0.000001912 12 6 -0.000001947 -0.000000417 0.000000403 13 6 -0.000000061 -0.000000050 -0.000000003 14 6 0.000000931 -0.000001512 -0.000001015 15 6 0.000002829 -0.000001175 -0.000001487 16 6 0.000000447 -0.000002145 -0.000001337 17 6 0.000000016 -0.000003875 -0.000001937 18 6 0.000000385 -0.000002307 -0.000001110 19 6 0.000001098 0.000000933 0.000000146 20 6 0.000000573 -0.000001434 -0.000000910 21 6 -0.000000167 -0.000002221 -0.000001084 22 6 -0.000000062 -0.000001471 -0.000000710 23 6 0.000000899 0.000000111 -0.000000231 24 6 0.000001651 0.000000949 -0.000000120 25 6 0.000001491 0.000000143 -0.000000366 26 6 0.000000250 0.000000689 0.000000202 27 6 0.000001006 0.000002273 0.000000828 28 6 0.000001200 0.000002823 0.000001002 29 6 0.000000590 0.000001850 0.000000724 30 6 -0.000000253 0.000000261 0.000000231 31 6 -0.000000372 -0.000000312 -0.000000029 32 1 -0.000004081 0.000004210 0.000003374 33 1 -0.000003440 0.000001295 0.000001790 34 1 0.000000717 0.000000837 0.000000235 35 1 0.000000341 -0.000002490 -0.000001314 36 1 -0.000000264 -0.000004883 -0.000002323 37 1 -0.000000898 -0.000003462 -0.000001421 38 1 -0.000000586 -0.000002101 -0.000000834 39 1 0.000002360 0.000002158 0.000000338 40 1 0.000002070 0.000000777 -0.000000278 41 1 0.000001517 0.000003051 0.000001023 42 1 0.000000735 0.000002357 0.000000922 43 1 -0.000000730 -0.000000546 -0.000000041 44 1 -0.000002632 -0.000001270 0.000000179 45 1 -0.000002214 -0.000000872 0.000000283 46 1 0.000003472 -0.000000213 -0.000001157 47 1 0.000003530 -0.000002269 -0.000002215 48 1 0.000003126 -0.000000777 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004883 RMS 0.000001852 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 0.000000057 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 19 97 DE= -4.55D-12 DEPred=-2.75D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00158 0.00250 0.00317 0.00390 0.00676 Eigenvalues --- 0.00890 0.01003 0.01195 0.01355 0.01613 Eigenvalues --- 0.01709 0.01818 0.01926 0.02089 0.02104 Eigenvalues --- 0.02151 0.02161 0.02189 0.02196 0.02203 Eigenvalues --- 0.02211 0.02217 0.02230 0.02234 0.02241 Eigenvalues --- 0.02258 0.02266 0.02278 0.02304 0.02445 Eigenvalues --- 0.02487 0.02797 0.03359 0.03752 0.04561 Eigenvalues --- 0.04975 0.05049 0.05388 0.05556 0.05653 Eigenvalues --- 0.05694 0.05945 0.06529 0.06901 0.07563 Eigenvalues --- 0.07971 0.08258 0.08564 0.09396 0.12754 Eigenvalues --- 0.14768 0.15346 0.15859 0.15957 0.15980 Eigenvalues --- 0.15993 0.15999 0.16001 0.16005 0.16008 Eigenvalues --- 0.16014 0.16034 0.16149 0.16842 0.17390 Eigenvalues --- 0.18772 0.19710 0.21751 0.21929 0.22035 Eigenvalues --- 0.22873 0.22939 0.23273 0.23825 0.24040 Eigenvalues --- 0.24601 0.24634 0.24889 0.24966 0.24995 Eigenvalues --- 0.25138 0.25406 0.25938 0.26329 0.28110 Eigenvalues --- 0.29114 0.29450 0.29817 0.30692 0.32591 Eigenvalues --- 0.33310 0.33595 0.34193 0.34537 0.34660 Eigenvalues --- 0.34714 0.34741 0.35010 0.35397 0.35486 Eigenvalues --- 0.35506 0.35542 0.35554 0.35620 0.35692 Eigenvalues --- 0.35783 0.35922 0.36275 0.36509 0.37594 Eigenvalues --- 0.38728 0.38950 0.40153 0.42503 0.42555 Eigenvalues --- 0.43039 0.43734 0.45810 0.46025 0.46507 Eigenvalues --- 0.46938 0.47080 0.47259 0.47573 0.47781 Eigenvalues --- 0.48094 0.49008 0.50427 0.50820 0.52849 Eigenvalues --- 0.53166 0.54083 0.54616 0.57087 0.60078 Eigenvalues --- 0.64720 0.68641 1.29820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-6.75067683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58113882D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 -0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85649 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 -0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 -0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 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A59 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 -0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.887466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963340 7.934028 6.651653 2 9 0 -2.033490 10.791884 2.892924 3 9 0 2.330439 9.570803 -0.073269 4 8 0 1.107540 8.410853 4.416136 5 7 0 1.139979 11.152641 5.064385 6 7 0 2.168719 10.875957 5.890143 7 7 0 2.738535 12.508537 4.434586 8 7 0 -0.478881 7.355818 6.488335 9 7 0 3.707007 4.241637 12.056698 10 6 0 3.100268 11.713550 5.476482 11 6 0 1.500085 12.121388 4.200857 12 6 0 -0.086709 10.387099 5.130322 13 6 0 -0.047052 9.169798 4.171172 14 6 0 -1.327771 8.298342 4.357743 15 6 0 -1.293602 7.068919 3.440069 16 6 0 -1.457884 7.852558 5.790814 17 6 0 -2.195265 7.250161 8.027602 18 6 0 -0.874472 7.014129 7.766729 19 6 0 2.936079 4.713963 11.333906 20 6 0 0.108864 6.431825 8.698282 21 6 0 -0.140713 6.388266 10.075658 22 6 0 0.780879 5.823508 10.942992 23 6 0 1.975859 5.299534 10.436787 24 6 0 2.241288 5.346983 9.064417 25 6 0 1.310571 5.910802 8.204371 26 6 0 0.048634 9.668730 2.734307 27 6 0 1.163738 9.371492 1.952157 28 6 0 1.248239 9.869660 0.660843 29 6 0 0.260976 10.664924 0.101214 30 6 0 -0.856147 10.968299 0.872949 31 6 0 -0.940074 10.468416 2.161382 32 1 0 4.072557 11.757409 5.945593 33 1 0 0.833791 12.504606 3.439905 34 1 0 1.010893 8.011573 5.298151 35 1 0 -2.196968 8.913813 4.110620 36 1 0 -2.752086 7.042132 8.928939 37 1 0 -1.053390 6.815245 10.477747 38 1 0 0.587729 5.792755 12.009287 39 1 0 3.170516 4.941073 8.680803 40 1 0 1.505608 5.946029 7.138823 41 1 0 1.961104 8.762109 2.357492 42 1 0 0.371488 11.034042 -0.911224 43 1 0 -1.661413 11.585844 0.492810 44 1 0 -0.929926 11.037488 4.890359 45 1 0 -0.180568 10.044696 6.162645 46 1 0 -0.400351 6.477155 3.649391 47 1 0 -2.176664 6.447447 3.604268 48 1 0 -1.273983 7.375089 2.391705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812485 0.000000 3 F 8.713651 5.416015 0.000000 4 O 4.668722 4.225583 4.795385 0.000000 5 N 5.451249 3.862162 5.505896 2.817567 0.000000 6 N 5.964300 5.162262 6.106705 3.061949 1.347864 7 N 7.638907 5.300551 5.396070 4.410385 2.188717 8 N 2.556078 5.210599 7.473492 2.814932 4.366258 9 N 9.345683 12.642539 13.320324 9.083930 10.160908 10 C 7.241074 5.820629 5.998644 4.000388 2.080187 11 C 6.592614 3.995551 5.046100 3.737447 1.346784 12 C 4.075170 2.993286 5.795369 2.416990 1.447469 13 C 4.023015 2.865487 4.881449 1.403242 2.477607 14 C 2.840745 2.976825 5.885195 2.438608 3.838770 15 C 3.721655 3.835006 5.633528 2.918729 5.023695 16 C 1.736110 4.167580 7.189661 2.963585 4.262293 17 C 1.717803 6.239783 9.565118 5.029753 5.927382 18 C 2.540271 6.274450 8.847236 4.135902 5.337411 19 C 8.191182 11.527703 12.412870 8.053950 9.164576 20 C 3.985441 7.569807 9.577509 4.821896 6.046032 21 C 4.698979 8.635168 10.919517 6.138337 7.032233 22 C 6.073636 9.869601 11.738882 7.028579 7.942709 23 C 6.757476 10.156311 11.350363 6.832461 7.988758 24 C 6.293042 9.274050 10.067070 5.681479 7.135741 25 C 4.977016 7.951048 9.107966 4.543369 6.112732 26 C 5.237058 2.371049 3.619213 2.352038 2.970234 27 C 6.417503 3.622820 2.345904 2.645218 3.585948 28 C 7.574555 4.074608 1.341414 4.031146 4.587913 29 C 7.795015 3.615845 2.347386 4.941260 5.063949 30 C 6.858606 2.344686 3.605920 4.790696 4.646142 31 C 5.538887 1.354749 4.061481 3.675623 3.636236 32 H 8.038694 6.894551 6.636484 4.725463 3.121263 33 H 6.754534 3.384363 4.815552 4.217438 2.135532 34 H 4.199108 4.773208 5.746699 0.972994 3.152399 35 H 2.829161 2.244250 6.199515 3.356499 4.130041 36 H 2.454819 7.142163 10.642649 6.093891 6.854139 37 H 4.420246 8.619965 11.417852 6.630137 7.275188 38 H 6.774908 10.722414 12.778843 8.048639 8.790052 39 H 7.120352 9.737207 9.938506 5.872191 7.468945 40 H 4.915381 7.350862 8.113790 3.694163 5.616563 41 H 6.586022 4.512588 2.588241 2.256095 3.703533 42 H 8.827699 4.507116 2.584710 5.983615 6.025989 43 H 7.277508 2.555261 4.507296 5.756748 5.379104 44 H 4.107115 2.295196 6.117086 3.357881 2.080397 45 H 3.526737 3.831800 6.739165 2.716424 2.043908 46 H 4.207727 4.675069 5.557524 2.569206 5.122011 47 H 3.480710 4.404616 6.602546 3.911533 5.938932 48 H 4.616655 3.535895 4.887649 3.292838 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445110 6.412501 0.000000 9 N 9.187324 11.286104 7.630626 0.000000 10 C 1.319265 1.359560 5.729222 9.974811 0.000000 11 C 2.202693 1.318434 5.644424 11.343509 2.086656 12 C 2.429664 3.600910 3.344647 10.006680 3.469312 13 C 3.282602 4.356151 2.974264 10.028023 4.252074 14 C 4.606277 5.853758 2.479594 10.053842 5.702872 15 C 5.699480 6.843730 3.168282 10.355960 6.710117 16 C 4.722611 6.413066 1.300666 8.886852 5.981874 17 C 6.062960 8.056219 2.307916 7.753815 7.380564 18 C 5.262727 7.371940 1.381135 6.861523 6.567217 19 C 8.257940 10.411293 6.490063 1.157518 9.128560 20 C 5.646145 7.875322 2.466388 5.387255 6.872053 21 C 6.556782 8.807354 3.730871 4.830889 7.746937 22 C 7.279054 9.533172 4.876365 3.507832 8.363904 23 C 7.197615 9.411579 5.083731 2.596176 8.185874 24 C 6.375800 8.542273 4.250992 3.510537 7.358281 25 C 5.544802 7.731782 2.869667 4.834195 6.657047 26 C 3.988917 4.265093 4.440784 11.390522 4.584025 27 C 4.333720 4.299243 5.228581 11.614016 4.653628 28 C 5.404210 4.840019 6.577387 12.945489 5.479080 29 C 6.098829 5.321213 7.231382 14.002404 6.168849 30 C 5.859230 5.289548 6.687668 13.825577 6.115647 31 C 4.871791 4.781392 5.350093 12.581153 5.372580 32 H 2.098721 2.151035 6.354853 9.693608 1.080432 33 H 3.230820 2.148826 6.125852 12.279297 3.148068 34 H 3.145744 4.894198 2.016428 8.195083 4.254636 35 H 5.106460 6.114424 3.321551 10.946520 6.145309 36 H 6.938790 8.956992 3.349986 7.703605 8.245705 37 H 6.922246 9.127545 4.066656 5.637191 8.139959 38 H 8.110634 10.349096 5.836243 3.483979 9.167672 39 H 6.634322 8.688123 4.894487 3.489083 7.492600 40 H 5.128655 7.204131 2.519690 5.651248 6.210524 41 H 4.122023 4.353669 4.999504 10.842390 4.442611 42 H 7.036591 6.029488 8.306981 15.014308 6.979309 43 H 6.656204 5.979005 7.432215 14.713286 6.893976 44 H 3.259948 3.978607 4.038770 10.910598 4.128324 45 H 2.506871 4.192596 2.724910 9.139398 3.744299 46 H 5.565118 6.844465 2.972847 9.620329 6.558386 47 H 6.612055 7.847638 3.467772 10.532177 7.686549 48 H 6.028875 6.828319 4.173121 11.315515 6.890005 11 12 13 14 15 11 C 0.000000 12 C 2.527763 0.000000 13 C 3.332626 1.550278 0.000000 14 C 4.757843 2.549513 1.560284 0.000000 15 C 5.823310 3.914571 2.549921 1.534528 0.000000 16 C 5.431432 2.956394 2.519684 1.506434 2.483361 17 C 7.213075 4.762417 4.813718 3.913961 4.678814 18 C 6.666187 4.352945 4.273121 3.670949 4.347259 19 C 10.383276 8.933430 8.947531 8.927208 9.260059 20 C 7.384677 5.330363 5.292970 4.938429 5.479197 21 C 8.371033 6.360025 6.527530 6.144269 6.769304 22 C 9.254023 7.440846 7.598729 7.344162 7.883424 23 C 9.254776 7.635186 7.637346 7.540663 7.923015 24 C 8.372345 6.804369 6.617723 6.603141 6.862492 25 C 7.391577 5.607084 5.360120 5.240013 5.551714 26 C 3.205154 2.505047 1.524031 2.531402 3.009770 27 C 3.568153 3.563119 2.535887 3.625757 3.681609 28 C 4.203024 4.693195 3.806573 4.771996 4.693528 29 C 4.523688 5.048762 4.346819 5.122779 5.147419 30 C 4.237502 4.365209 3.842852 4.415302 4.688991 31 C 3.584154 3.090219 2.554046 3.111838 3.649192 32 H 3.129567 4.454426 5.178366 6.606811 7.553493 33 H 1.081597 2.861586 3.525845 4.817410 5.837166 34 H 4.281816 2.622217 1.931532 2.536918 3.106729 35 H 4.895395 2.768313 2.165949 1.093334 2.160867 36 H 8.138462 5.720360 5.872011 4.950007 5.679400 37 H 8.606669 6.502889 6.806580 6.303119 7.046344 38 H 10.092352 8.299579 8.558237 8.276063 8.865636 39 H 8.626539 7.271494 6.969335 7.084820 7.205648 40 H 6.838620 5.127635 4.648698 4.614739 4.772550 41 H 3.859441 3.810868 2.736482 3.877213 3.825177 42 H 5.346908 6.093337 5.429671 6.175237 6.117882 43 H 4.902193 5.042143 4.687620 5.084948 5.405944 44 H 2.748674 1.091606 2.187455 2.818667 4.240890 45 H 3.314492 1.091668 2.179275 2.761069 4.184079 46 H 5.981065 4.192754 2.765394 2.163005 1.091741 47 H 6.787342 4.713556 3.502546 2.171211 1.092239 48 H 5.787559 4.240500 2.809421 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224314 1.366844 0.000000 19 C 7.738447 6.610193 5.704018 0.000000 20 C 3.595351 2.535448 1.474388 4.229741 0.000000 21 C 4.715822 3.026314 2.502251 3.721980 1.400482 22 C 5.972775 4.403666 3.774442 2.455360 2.420822 23 C 6.316137 5.196864 4.265376 1.438659 2.791085 24 C 5.538795 4.937619 3.764483 2.456427 2.420365 25 C 4.154517 3.757129 2.486619 3.724070 1.399825 26 C 3.861387 6.237269 5.764052 10.336352 6.786028 27 C 4.890333 7.259062 6.597022 10.623135 7.434016 28 C 6.140717 8.543339 7.946922 11.972648 8.815742 29 C 6.575365 8.973369 8.566076 12.990130 9.583936 30 C 5.852804 8.173545 7.947326 12.764377 9.096520 31 C 4.503734 6.807732 6.584551 11.501022 7.754057 32 H 6.771823 7.995976 7.091426 8.940673 7.186793 33 H 5.693865 7.604692 7.196173 11.288445 8.065651 34 H 2.522472 4.278913 3.262418 7.142192 3.856183 35 H 2.120273 4.255642 4.327231 9.806262 5.702961 36 H 3.489925 1.079692 2.208382 6.599959 2.934402 37 H 4.817362 2.737927 2.724186 4.589582 2.159709 38 H 6.862705 5.071775 4.650708 2.671082 3.405947 39 H 6.184728 5.877939 4.636272 2.673106 3.405342 40 H 3.772832 4.023326 2.683260 4.600322 2.149140 41 H 4.929955 7.191073 6.352618 9.895154 7.004757 42 H 7.641057 10.040347 9.644634 14.016552 10.657953 43 H 6.484419 8.709548 8.627267 13.634113 9.850257 44 H 3.351617 5.078112 4.946109 9.821011 6.065599 45 H 2.564228 3.917460 3.498417 8.054325 4.423354 46 H 2.756048 4.794579 4.179187 8.561097 5.074707 47 H 2.696658 4.495618 4.398058 9.428277 5.583266 48 H 3.437403 5.712066 5.401924 10.235682 6.524946 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789410 2.426709 1.398608 0.000000 25 C 2.415763 2.790742 2.408306 1.387013 0.000000 26 C 8.043179 9.094197 9.062685 7.972171 6.755450 27 C 8.751714 9.673153 9.446128 8.242695 7.147595 28 C 10.133510 11.059492 10.815940 9.594832 8.519463 29 C 10.860050 11.885022 11.770824 10.608540 9.453278 30 C 10.304290 11.426044 11.472669 10.406413 9.166389 31 C 8.939931 10.082337 10.183435 9.165262 7.896516 32 H 7.977266 8.427355 8.140707 7.360310 6.849339 33 H 9.077031 10.046700 10.108103 9.211284 8.148970 34 H 5.175509 6.058445 5.889982 4.774795 3.598494 35 H 6.796193 8.068387 8.396183 7.547218 6.170875 36 H 2.926050 4.245385 5.259631 5.275004 4.279029 37 H 1.084880 2.136477 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154745 3.406645 3.874767 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395725 3.874526 3.393473 2.146624 1.083823 41 H 8.344030 9.150908 8.790031 7.531562 6.537517 42 H 11.939730 12.955296 12.815457 11.634096 10.498739 43 H 11.007194 12.180953 12.313818 11.297208 10.025316 44 H 7.008954 8.169872 8.492971 7.737002 6.502723 45 H 5.355627 6.449382 6.740551 6.029442 4.845742 46 H 6.432123 7.417491 7.287105 6.130094 4.898556 47 H 6.784355 7.936827 8.077404 7.109328 5.797391 48 H 7.829511 8.930530 8.921477 7.809957 6.527721 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823237 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555798 5.486471 6.282432 7.062467 7.116638 33 H 3.025977 3.484059 3.851999 3.854790 3.435898 34 H 3.200845 3.615027 5.001345 5.883095 5.640078 35 H 2.739866 4.020296 4.968306 5.018288 4.062170 36 H 7.288107 8.332772 9.610355 10.006592 9.160149 37 H 8.325725 9.172554 10.535586 11.145404 10.466084 38 H 10.066730 10.690417 12.076614 12.870392 12.364831 39 H 8.213264 8.302436 9.607595 10.716213 10.653828 40 H 5.948196 6.225124 7.577951 8.564170 8.370319 41 H 2.149766 1.082329 2.147898 3.406160 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973916 4.898677 4.949037 4.018683 45 H 3.456499 4.470859 5.686999 6.109058 5.412054 46 H 3.350391 3.701914 4.812313 5.528501 5.299694 47 H 4.010667 4.736855 5.666150 6.000049 5.444444 48 H 2.669734 3.181401 3.947198 4.292489 3.923310 31 32 33 34 35 31 C 0.000000 32 H 6.411570 0.000000 33 H 2.987858 4.162497 0.000000 34 H 4.436403 4.881009 4.865367 0.000000 35 H 2.792150 7.124613 4.746489 3.537604 0.000000 36 H 7.798887 8.815323 8.533852 5.318124 5.198802 37 H 9.084076 8.440423 9.244540 5.702691 6.800887 38 H 11.008053 9.191816 10.887782 7.081071 8.937812 39 H 9.484267 7.399830 9.493910 5.053145 8.091917 40 H 7.155995 6.464143 7.559647 2.810566 5.629105 41 H 3.371465 5.128793 4.055704 3.180201 4.515090 42 H 3.388367 7.825414 4.616124 6.935452 6.025882 43 H 2.133801 7.914587 3.969325 6.558044 4.529362 44 H 2.787699 5.163007 2.714213 3.617905 2.592949 45 H 4.094691 4.590159 3.807019 2.510084 3.091209 46 H 4.293674 7.291126 6.156067 2.657905 3.062331 47 H 4.447389 8.528204 6.766021 3.933987 2.517890 48 H 3.119810 7.773052 5.643880 3.751427 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309947 0.000000 38 H 4.712096 2.466652 0.000000 39 H 6.289136 4.958115 4.298250 0.000000 40 H 4.746990 4.295628 4.958570 2.481846 0.000000 41 H 8.267792 8.877837 10.191190 7.486471 5.567666 42 H 11.068914 12.228540 13.944800 11.703239 9.590482 43 H 9.643814 11.082747 13.086166 11.599299 9.273996 44 H 5.966009 7.004391 8.971601 8.267246 6.075390 45 H 4.824984 5.459971 7.269973 6.604381 4.538192 46 H 5.807192 6.867839 8.445861 6.358124 4.011347 47 H 5.388588 6.974363 8.872138 7.525470 5.128706 48 H 6.710520 8.108401 9.923086 8.076556 5.683614 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945759 4.491571 0.000000 45 H 4.550931 7.164020 6.059296 1.779293 0.000000 46 H 3.530791 6.493086 6.136203 4.755743 4.369451 47 H 4.902370 6.922398 6.029078 4.927156 4.844574 48 H 3.520054 5.196619 4.635338 4.446888 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1214588651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000037 0.000005 -0.000002 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2208 1085. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2118 324. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000084 -0.000004324 -0.000002036 2 9 -0.000001193 -0.000001826 -0.000000482 3 9 0.000001987 0.000004344 0.000001559 4 8 0.000000783 0.000001144 0.000000552 5 7 -0.000002903 0.000000998 0.000001714 6 7 -0.000002980 0.000001837 0.000001775 7 7 -0.000003807 0.000003439 0.000003064 8 7 0.000000960 -0.000001262 -0.000000931 9 7 0.000001267 0.000001534 0.000000469 10 6 -0.000003828 0.000003271 0.000002551 11 6 -0.000003718 0.000001621 0.000001867 12 6 -0.000001767 -0.000000171 0.000000486 13 6 -0.000000104 -0.000000262 0.000000279 14 6 0.000000998 -0.000001347 -0.000001079 15 6 0.000002675 -0.000001227 -0.000001547 16 6 0.000000752 -0.000002294 -0.000001026 17 6 -0.000000142 -0.000003990 -0.000001780 18 6 0.000000398 -0.000002050 -0.000001690 19 6 0.000000847 0.000001058 -0.000000182 20 6 0.000000400 -0.000001423 -0.000000808 21 6 -0.000000207 -0.000002156 -0.000000736 22 6 -0.000000151 -0.000001426 -0.000000645 23 6 0.000001051 0.000000025 -0.000000001 24 6 0.000001645 0.000000968 -0.000000289 25 6 0.000001843 -0.000000099 -0.000000565 26 6 0.000000261 0.000000814 0.000000152 27 6 0.000001064 0.000002194 0.000000861 28 6 0.000001217 0.000002875 0.000000796 29 6 0.000000514 0.000001905 0.000000801 30 6 -0.000000180 0.000000265 0.000000205 31 6 -0.000000346 -0.000000330 -0.000000279 32 1 -0.000004121 0.000004174 0.000003351 33 1 -0.000003547 0.000001462 0.000001672 34 1 0.000000728 0.000000880 0.000000087 35 1 0.000000323 -0.000002543 -0.000001309 36 1 -0.000000297 -0.000004921 -0.000002254 37 1 -0.000000883 -0.000003443 -0.000001426 38 1 -0.000000626 -0.000002051 -0.000000846 39 1 0.000002374 0.000002144 0.000000290 40 1 0.000002070 0.000000768 -0.000000238 41 1 0.000001482 0.000003024 0.000001033 42 1 0.000000753 0.000002366 0.000000930 43 1 -0.000000743 -0.000000531 -0.000000006 44 1 -0.000002647 -0.000001375 0.000000203 45 1 -0.000002376 -0.000000846 0.000000207 46 1 0.000003529 -0.000000202 -0.000001109 47 1 0.000003605 -0.000002211 -0.000002232 48 1 0.000003124 -0.000000801 -0.000001409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004921 RMS 0.000001855 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 0.000000090 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 19 98 DE= 2.46D-11 DEPred=-1.89D-11 R=-1.30D+00 Trust test=-1.30D+00 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00265 0.00350 0.00397 0.00669 Eigenvalues --- 0.00807 0.00999 0.01190 0.01360 0.01616 Eigenvalues --- 0.01681 0.01816 0.01919 0.02086 0.02103 Eigenvalues --- 0.02151 0.02161 0.02188 0.02195 0.02203 Eigenvalues --- 0.02211 0.02216 0.02229 0.02234 0.02241 Eigenvalues --- 0.02260 0.02266 0.02277 0.02304 0.02442 Eigenvalues --- 0.02487 0.02730 0.03353 0.03738 0.04563 Eigenvalues --- 0.04983 0.05044 0.05440 0.05549 0.05632 Eigenvalues --- 0.05674 0.05934 0.06527 0.06857 0.07384 Eigenvalues --- 0.08008 0.08255 0.08547 0.09433 0.12761 Eigenvalues --- 0.14569 0.15344 0.15857 0.15954 0.15980 Eigenvalues --- 0.15995 0.15999 0.16001 0.16005 0.16013 Eigenvalues --- 0.16014 0.16031 0.16158 0.16801 0.17412 Eigenvalues --- 0.18850 0.19742 0.21720 0.21913 0.22029 Eigenvalues --- 0.22842 0.22919 0.23311 0.23823 0.24172 Eigenvalues --- 0.24628 0.24668 0.24908 0.24952 0.24987 Eigenvalues --- 0.25120 0.25448 0.25940 0.26328 0.28099 Eigenvalues --- 0.29159 0.29459 0.29795 0.30683 0.32652 Eigenvalues --- 0.33312 0.33712 0.34141 0.34548 0.34653 Eigenvalues --- 0.34709 0.34749 0.35005 0.35397 0.35484 Eigenvalues --- 0.35513 0.35541 0.35547 0.35612 0.35693 Eigenvalues --- 0.35788 0.35919 0.36261 0.36561 0.37709 Eigenvalues --- 0.38814 0.38896 0.40269 0.42502 0.42553 Eigenvalues --- 0.43061 0.43731 0.45809 0.45968 0.46515 Eigenvalues --- 0.46937 0.47048 0.47267 0.47637 0.47789 Eigenvalues --- 0.48079 0.49369 0.50250 0.51058 0.52780 Eigenvalues --- 0.53169 0.54069 0.54716 0.57137 0.60066 Eigenvalues --- 0.64723 0.68369 1.29824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.04788325D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59029501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 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1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10638 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 -0.00000 0.00000 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2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 -0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 -0.00000 0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 0.00000 0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 -0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.941010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963345 7.934003 6.651640 2 9 0 -2.033484 10.791887 2.892935 3 9 0 2.330440 9.570820 -0.073270 4 8 0 1.107542 8.410836 4.416126 5 7 0 1.139981 11.152629 5.064389 6 7 0 2.168743 10.875920 5.890111 7 7 0 2.738515 12.508554 4.434597 8 7 0 -0.478881 7.355812 6.488330 9 7 0 3.707005 4.241665 12.056713 10 6 0 3.100278 11.713533 5.476457 11 6 0 1.500062 12.121408 4.200886 12 6 0 -0.086703 10.387081 5.130329 13 6 0 -0.047048 9.169788 4.171170 14 6 0 -1.327769 8.298333 4.357737 15 6 0 -1.293601 7.068913 3.440059 16 6 0 -1.457884 7.852546 5.790807 17 6 0 -2.195270 7.250142 8.027591 18 6 0 -0.874474 7.014121 7.766722 19 6 0 2.936077 4.713985 11.333917 20 6 0 0.108862 6.431824 8.698280 21 6 0 -0.140705 6.388300 10.075659 22 6 0 0.780887 5.823549 10.942998 23 6 0 1.975856 5.299548 10.436794 24 6 0 2.241276 5.346964 9.064420 25 6 0 1.310559 5.910776 8.204370 26 6 0 0.048638 9.668731 2.734309 27 6 0 1.163741 9.371496 1.952155 28 6 0 1.248241 9.869673 0.660844 29 6 0 0.260979 10.664942 0.101222 30 6 0 -0.856144 10.968314 0.872961 31 6 0 -0.940069 10.468422 2.161389 32 1 0 4.072577 11.757379 5.945546 33 1 0 0.833747 12.504651 3.439964 34 1 0 1.010900 8.011558 5.298143 35 1 0 -2.196965 8.913806 4.110614 36 1 0 -2.752091 7.042106 8.928927 37 1 0 -1.053372 6.815301 10.477746 38 1 0 0.587746 5.792823 12.009295 39 1 0 3.170495 4.941034 8.680808 40 1 0 1.505588 5.945979 7.138819 41 1 0 1.961105 8.762109 2.357485 42 1 0 0.371490 11.034067 -0.911213 43 1 0 -1.661409 11.585862 0.492827 44 1 0 -0.929922 11.037469 4.890373 45 1 0 -0.180559 10.044672 6.162650 46 1 0 -0.400352 6.477146 3.649383 47 1 0 -2.176665 6.447443 3.604252 48 1 0 -1.273977 7.375086 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812485 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668727 4.225584 4.795385 0.000000 5 N 5.451257 3.862154 5.505894 2.817575 0.000000 6 N 5.964322 5.162252 6.106665 3.061931 1.347863 7 N 7.638914 5.300533 5.396080 4.410409 2.188717 8 N 2.556078 5.210592 7.473496 2.814932 4.366251 9 N 9.345680 12.642525 13.320334 9.083929 10.160887 10 C 7.241093 5.820612 5.998612 4.000388 2.080186 11 C 6.592614 3.995536 5.046131 3.737478 1.346784 12 C 4.075175 2.993285 5.795370 2.416992 1.447469 13 C 4.023019 2.865488 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885197 2.438607 3.838770 15 C 3.721651 3.835011 5.633533 2.918725 5.023695 16 C 1.736111 4.167578 7.189664 2.963587 4.262293 17 C 1.717803 6.239778 9.565122 5.029758 5.927384 18 C 2.540270 6.274442 8.847240 4.135903 5.337404 19 C 8.191179 11.527689 12.412879 8.053949 9.164556 20 C 3.985440 7.569797 9.577515 4.821897 6.046021 21 C 4.698978 8.635144 10.919513 6.138329 7.032199 22 C 6.073635 9.869579 11.738881 7.028572 7.942675 23 C 6.757473 10.156299 11.350372 6.832461 7.988741 24 C 6.293040 9.274049 10.067089 5.681488 7.135744 25 C 4.977014 7.951050 9.107985 4.543380 6.112741 26 C 5.237061 2.371049 3.619214 2.352039 2.970230 27 C 6.417506 3.622820 2.345904 2.645218 3.585946 28 C 7.574557 4.074608 1.341414 4.031147 4.587909 29 C 7.795016 3.615845 2.347386 4.941261 5.063943 30 C 6.858606 2.344686 3.605920 4.790697 4.646134 31 C 5.538888 1.354749 4.061480 3.675623 3.636229 32 H 8.038717 6.894534 6.636433 4.725454 3.121263 33 H 6.754524 3.384348 4.815628 4.217484 2.135533 34 H 4.199118 4.773209 5.746700 0.972994 3.152401 35 H 2.829163 2.244250 6.199513 3.356499 4.130040 36 H 2.454820 7.142160 10.642653 6.093895 6.854143 37 H 4.420246 8.619931 11.417837 6.630122 7.275139 38 H 6.774907 10.722384 12.778835 8.048627 8.790006 39 H 7.120349 9.737215 9.938536 5.872207 7.468961 40 H 4.915378 7.350876 8.113821 3.694187 5.616595 41 H 6.586026 4.512588 2.588242 2.256095 3.703534 42 H 8.827699 4.507116 2.584710 5.983616 6.025983 43 H 7.277506 2.555260 4.507296 5.756749 5.379095 44 H 4.107113 2.295195 6.117089 3.357882 2.080395 45 H 3.526746 3.831801 6.739166 2.716426 2.043911 46 H 4.207721 4.675075 5.557534 2.569202 5.122013 47 H 3.480704 4.404619 6.602549 3.911530 5.938933 48 H 4.616653 3.535905 4.887650 3.292830 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445103 6.412504 0.000000 9 N 9.187304 11.286101 7.630624 0.000000 10 C 1.319266 1.359560 5.729223 9.974803 0.000000 11 C 2.202693 1.318435 5.644424 11.343498 2.086656 12 C 2.429665 3.600909 3.344632 10.006655 3.469312 13 C 3.282587 4.356159 2.974259 10.028015 4.252067 14 C 4.606270 5.853763 2.479594 10.053842 5.702870 15 C 5.699464 6.843740 3.168287 10.355970 6.710111 16 C 4.722614 6.413072 1.300666 8.886851 5.981879 17 C 6.062978 8.056224 2.307918 7.753812 7.380581 18 C 5.262731 7.371943 1.381134 6.861521 6.567225 19 C 8.257922 10.411290 6.490061 1.157518 9.128553 20 C 5.646141 7.875323 2.466388 5.387253 6.872056 21 C 6.556760 8.807327 3.730867 4.830888 7.746918 22 C 7.279029 9.533147 4.876362 3.507831 8.363884 23 C 7.197600 9.411577 5.083731 2.596176 8.185870 24 C 6.375802 8.542299 4.250995 3.510536 7.358299 25 C 5.544811 7.731812 2.869671 4.834194 6.657071 26 C 3.988890 4.265093 4.440782 11.390518 4.584005 27 C 4.333685 4.299252 5.228583 11.614019 4.653602 28 C 5.404174 4.840023 6.577389 12.945494 5.479049 29 C 6.098797 5.321206 7.231383 14.002405 6.168818 30 C 5.859205 5.289534 6.687666 13.825572 6.115619 31 C 4.871770 4.781381 5.350089 12.581145 5.372558 32 H 2.098720 2.151035 6.354855 9.693604 1.080432 33 H 3.230820 2.148826 6.125853 12.279287 3.148068 34 H 3.145727 4.894215 2.016432 8.195080 4.254634 35 H 5.106458 6.114421 3.321550 10.946517 6.145306 36 H 6.938814 8.956998 3.349986 7.703599 8.245726 37 H 6.922214 9.127496 4.066648 5.637191 8.139925 38 H 8.110601 10.349054 5.836239 3.483979 9.167639 39 H 6.634333 8.688169 4.894492 3.489082 7.492632 40 H 5.128681 7.204188 2.519698 5.651248 6.210569 41 H 4.121985 4.353690 4.999508 10.842398 4.442589 42 H 7.036558 6.029479 8.306982 15.014310 6.979275 43 H 6.656182 5.978984 7.432211 14.713278 6.893948 44 H 3.259954 3.978600 4.038751 10.910567 4.128325 45 H 2.506885 4.192597 2.724892 9.139366 3.744308 46 H 5.565099 6.844482 2.972851 9.620340 6.558380 47 H 6.612045 7.847646 3.467782 10.532194 7.686545 48 H 6.028854 6.828326 4.173125 11.315523 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332641 1.550278 0.000000 14 C 4.757849 2.549512 1.560284 0.000000 15 C 5.823325 3.914570 2.549920 1.534528 0.000000 16 C 5.431434 2.956390 2.519684 1.506435 2.483362 17 C 7.213071 4.762413 4.813718 3.913962 4.678815 18 C 6.666182 4.352931 4.273117 3.670948 4.347262 19 C 10.383265 8.933405 8.947522 8.927207 9.260068 20 C 7.384670 5.330345 5.292964 4.938429 5.479204 21 C 8.370998 6.359989 6.527514 6.144264 6.769313 22 C 9.253989 7.440810 7.598713 7.344158 7.883434 23 C 9.254766 7.635163 7.637338 7.540662 7.923024 24 C 8.372362 6.804361 6.617726 6.603145 6.862500 25 C 7.391599 5.607082 5.360126 5.240018 5.551719 26 C 3.205169 2.505047 1.524031 2.531403 3.009774 27 C 3.568181 3.563119 2.535888 3.625758 3.681613 28 C 4.203049 4.693196 3.806574 4.771997 4.693533 29 C 4.523700 5.048763 4.346821 5.122780 5.147425 30 C 4.237501 4.365210 3.842853 4.415302 4.688997 31 C 3.584153 3.090219 2.554047 3.111838 3.649197 32 H 3.129567 4.454426 5.178355 6.606806 7.553480 33 H 1.081597 2.861584 3.525872 4.817423 5.837196 34 H 4.281835 2.622213 1.931532 2.536923 3.106732 35 H 4.895393 2.768315 2.165950 1.093334 2.160867 36 H 8.138457 5.720358 5.872013 4.950008 5.679400 37 H 8.606612 6.502840 6.806555 6.303110 7.046352 38 H 10.092302 8.299534 8.558216 8.276058 8.865647 39 H 8.626576 7.271497 6.969345 7.084827 7.205655 40 H 6.838670 5.127651 4.648716 4.614748 4.772553 41 H 3.859479 3.810868 2.736482 3.877214 3.825179 42 H 5.346919 6.093338 5.429672 6.175237 6.117887 43 H 4.902184 5.042143 4.687621 5.084948 5.405950 44 H 2.748661 1.091606 2.187454 2.818661 4.240886 45 H 3.314489 1.091668 2.179275 2.761069 4.184079 46 H 5.981088 4.192752 2.765394 2.163005 1.091741 47 H 6.787354 4.713555 3.502545 2.171211 1.092239 48 H 5.787575 4.240501 2.809419 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595350 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237270 5.764050 10.336348 6.786025 27 C 4.890335 7.259065 6.597024 10.623138 7.434019 28 C 6.140719 8.543341 7.946924 11.972652 8.815745 29 C 6.575366 8.973369 8.566075 12.990131 9.583936 30 C 5.852804 8.173543 7.947322 12.764372 9.096516 31 C 4.503733 6.807730 6.584547 11.501014 7.754052 32 H 6.771830 7.996000 7.091438 8.940670 7.186801 33 H 5.693867 7.604679 7.196164 11.288435 8.065641 34 H 2.522479 4.278922 3.262422 7.142189 3.856185 35 H 2.120274 4.255642 4.327229 9.806259 5.702960 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817355 2.737933 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877934 4.636272 2.673106 3.405342 40 H 3.772837 4.023320 2.683259 4.600322 2.149140 41 H 4.929959 7.191078 6.352623 9.895161 7.004763 42 H 7.641058 10.040348 9.644634 14.016554 10.657954 43 H 6.484417 8.709544 8.627261 13.634105 9.850250 44 H 3.351606 5.078100 4.946089 9.820981 6.065574 45 H 2.564225 3.917457 3.498401 8.054294 4.423331 46 H 2.756047 4.794577 4.179188 8.561107 5.074713 47 H 2.696661 4.495620 4.398065 9.428294 5.583278 48 H 3.437404 5.712068 5.401927 10.235690 6.524952 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789412 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043165 9.094185 9.062682 7.972179 6.755460 27 C 8.751706 9.673147 9.446131 8.242709 7.147610 28 C 10.133502 11.059486 10.815945 9.594848 8.519479 29 C 10.860038 11.885012 11.770824 10.608553 9.453291 30 C 10.304273 11.426029 11.472665 10.406420 9.166398 31 C 8.939913 10.082321 10.183428 9.165267 7.896523 32 H 7.977255 8.427342 8.140708 7.360330 6.849365 33 H 9.076990 10.046663 10.108093 9.211304 8.148993 34 H 5.175502 6.058439 5.889981 4.774801 3.598504 35 H 6.796186 8.068380 8.396180 7.547220 6.170879 36 H 2.926055 4.245386 5.259625 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344027 9.150906 8.790038 7.531579 6.537535 42 H 11.939718 12.955286 12.815458 11.634109 10.498753 43 H 11.007173 12.180934 12.313810 11.297212 10.025322 44 H 7.008911 8.169829 8.492942 7.736990 6.502716 45 H 5.355585 6.449340 6.740522 6.029429 4.845735 46 H 6.432133 7.417502 7.287115 6.130101 4.898560 47 H 6.784374 7.936847 8.077420 7.109338 5.797397 48 H 7.829518 8.930538 8.921484 7.809964 6.527726 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555771 5.486433 6.282387 7.062424 7.116603 33 H 3.026019 3.484125 3.852067 3.854840 3.435923 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288109 8.332775 9.610358 10.006593 9.160148 37 H 8.325702 9.172537 10.535567 11.145381 10.466055 38 H 10.066711 10.690404 12.076602 12.870375 12.364808 39 H 8.213279 8.302459 9.607620 10.716236 10.653844 40 H 5.948218 6.225152 7.577979 8.564195 8.370341 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973917 4.898679 4.949039 4.018685 45 H 3.456499 4.470859 5.686999 6.109059 5.412055 46 H 3.350398 3.701922 4.812324 5.528512 5.299703 47 H 4.010669 4.736858 5.666153 6.000053 5.444447 48 H 2.669737 3.181401 3.947201 4.292495 3.923318 31 32 33 34 35 31 C 0.000000 32 H 6.411543 0.000000 33 H 2.987877 4.162497 0.000000 34 H 4.436404 4.881001 4.865397 0.000000 35 H 2.792149 7.124609 4.746489 3.537609 0.000000 36 H 7.798886 8.815354 8.533835 5.318132 5.198804 37 H 9.084048 8.440399 9.244474 5.702678 6.800874 38 H 11.008029 9.191792 10.887727 7.081060 8.937803 39 H 9.484280 7.399863 9.493952 5.053157 8.091923 40 H 7.156014 6.464187 7.559701 2.810591 5.629114 41 H 3.371464 5.128756 4.055776 3.180202 4.515089 42 H 3.388367 7.825368 4.616172 6.935453 6.025880 43 H 2.133800 7.914554 3.969331 6.558044 4.529359 44 H 2.787700 5.163009 2.714192 3.617900 2.592946 45 H 4.094693 4.590171 3.807011 2.510079 3.091214 46 H 4.293682 7.291113 6.156108 2.657906 3.062330 47 H 4.447392 8.528195 6.766043 3.933992 2.517889 48 H 3.119817 7.773030 5.643917 3.751426 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309963 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289125 4.958116 4.298251 0.000000 40 H 4.746979 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877825 10.191183 7.486497 5.567696 42 H 11.068915 12.228517 13.944782 11.703263 9.590508 43 H 9.643811 11.082715 13.086140 11.599313 9.274015 44 H 5.965999 7.004333 8.971549 8.267245 6.075400 45 H 4.824984 5.459917 7.269923 6.604378 4.538203 46 H 5.807189 6.867847 8.445873 6.358130 4.011347 47 H 5.388590 6.974383 8.872161 7.525477 5.128704 48 H 6.710521 8.108406 9.923094 8.076563 5.683618 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945762 4.491572 0.000000 45 H 4.550931 7.164021 6.059297 1.779292 0.000000 46 H 3.530798 6.493097 6.136212 4.755739 4.369447 47 H 4.902372 6.922402 6.029081 4.927151 4.844574 48 H 3.520051 5.196625 4.635347 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722977 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216414539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000040 -0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1278 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 -0.000004258 -0.000002132 2 9 -0.000001196 -0.000001854 -0.000000530 3 9 0.000001953 0.000004364 0.000001538 4 8 0.000000700 0.000001361 0.000000363 5 7 -0.000002869 0.000001099 0.000001383 6 7 -0.000003032 0.000002143 0.000001936 7 7 -0.000004117 0.000003087 0.000002814 8 7 0.000000689 -0.000001300 -0.000000878 9 7 0.000001212 0.000001558 0.000000378 10 6 -0.000003673 0.000003201 0.000002825 11 6 -0.000003482 0.000001893 0.000001963 12 6 -0.000002094 -0.000000401 0.000000430 13 6 0.000000064 0.000000093 -0.000000125 14 6 0.000000848 -0.000001637 -0.000001053 15 6 0.000002964 -0.000001173 -0.000001481 16 6 0.000000631 -0.000002241 -0.000001387 17 6 0.000000068 -0.000003923 -0.000001955 18 6 0.000000477 -0.000002328 -0.000001091 19 6 0.000001134 0.000000882 0.000000202 20 6 0.000000666 -0.000001463 -0.000000926 21 6 -0.000000147 -0.000002252 -0.000001180 22 6 0.000000042 -0.000001482 -0.000000739 23 6 0.000000871 0.000000140 -0.000000294 24 6 0.000001661 0.000000912 0.000000020 25 6 0.000001292 0.000000254 -0.000000321 26 6 0.000000234 0.000000583 0.000000285 27 6 0.000000972 0.000002300 0.000000759 28 6 0.000001171 0.000002815 0.000001083 29 6 0.000000628 0.000001827 0.000000759 30 6 -0.000000222 0.000000278 0.000000173 31 6 -0.000000322 -0.000000331 0.000000055 32 1 -0.000004068 0.000004226 0.000003334 33 1 -0.000003508 0.000001268 0.000001755 34 1 0.000000679 0.000000837 0.000000261 35 1 0.000000320 -0.000002445 -0.000001322 36 1 -0.000000261 -0.000004882 -0.000002358 37 1 -0.000000906 -0.000003470 -0.000001423 38 1 -0.000000572 -0.000002103 -0.000000849 39 1 0.000002341 0.000002162 0.000000349 40 1 0.000002057 0.000000760 -0.000000263 41 1 0.000001523 0.000003044 0.000001016 42 1 0.000000728 0.000002365 0.000000933 43 1 -0.000000724 -0.000000528 -0.000000056 44 1 -0.000002600 -0.000001256 0.000000194 45 1 -0.000002124 -0.000000871 0.000000252 46 1 0.000003405 -0.000000200 -0.000001187 47 1 0.000003469 -0.000002300 -0.000002199 48 1 0.000003118 -0.000000756 -0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004882 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000040 Search for a local minimum. Step number 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 19 99 DE= -1.96D-11 DEPred=-2.94D-11 R= 6.65D-01 Trust test= 6.65D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00161 0.00263 0.00351 0.00392 0.00685 Eigenvalues --- 0.00883 0.01002 0.01192 0.01359 0.01613 Eigenvalues --- 0.01687 0.01816 0.01917 0.02088 0.02104 Eigenvalues --- 0.02151 0.02161 0.02187 0.02196 0.02203 Eigenvalues --- 0.02211 0.02216 0.02229 0.02234 0.02241 Eigenvalues --- 0.02259 0.02266 0.02276 0.02302 0.02440 Eigenvalues --- 0.02487 0.02747 0.03350 0.03748 0.04555 Eigenvalues --- 0.04981 0.05085 0.05417 0.05557 0.05653 Eigenvalues --- 0.05682 0.05935 0.06530 0.06852 0.07467 Eigenvalues --- 0.07987 0.08255 0.08551 0.09413 0.12754 Eigenvalues --- 0.14871 0.15392 0.15855 0.15955 0.15979 Eigenvalues --- 0.15995 0.15999 0.16001 0.16005 0.16008 Eigenvalues --- 0.16015 0.16033 0.16150 0.16825 0.17487 Eigenvalues --- 0.18859 0.19761 0.21721 0.21921 0.22032 Eigenvalues --- 0.22842 0.22921 0.23295 0.23832 0.24099 Eigenvalues --- 0.24617 0.24641 0.24884 0.24935 0.24988 Eigenvalues --- 0.25111 0.25433 0.25937 0.26338 0.28115 Eigenvalues --- 0.29134 0.29466 0.29781 0.30701 0.32693 Eigenvalues --- 0.33321 0.33583 0.34175 0.34540 0.34652 Eigenvalues --- 0.34707 0.34751 0.35002 0.35394 0.35485 Eigenvalues --- 0.35508 0.35540 0.35550 0.35605 0.35694 Eigenvalues --- 0.35789 0.35919 0.36268 0.36559 0.37649 Eigenvalues --- 0.38787 0.39175 0.40191 0.42516 0.42559 Eigenvalues --- 0.43046 0.43769 0.45808 0.45971 0.46513 Eigenvalues --- 0.46915 0.46998 0.47264 0.47559 0.47775 Eigenvalues --- 0.48079 0.49081 0.50318 0.50921 0.52827 Eigenvalues --- 0.53173 0.54036 0.54696 0.57058 0.60083 Eigenvalues --- 0.64699 0.68456 1.29726 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.20343489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.61315654D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 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-3.10763 D102 0.02451 0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10530 0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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=-6.565606D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963346 7.934003 6.651642 2 9 0 -2.033486 10.791889 2.892935 3 9 0 2.330436 9.570815 -0.073271 4 8 0 1.107539 8.410839 4.416127 5 7 0 1.139985 11.152629 5.064387 6 7 0 2.168738 10.875929 5.890123 7 7 0 2.738531 12.508537 4.434590 8 7 0 -0.478882 7.355815 6.488332 9 7 0 3.707009 4.241670 12.056712 10 6 0 3.100280 11.713531 5.476465 11 6 0 1.500078 12.121393 4.200872 12 6 0 -0.086702 10.387085 5.130328 13 6 0 -0.047050 9.169790 4.171170 14 6 0 -1.327772 8.298337 4.357739 15 6 0 -1.293607 7.068917 3.440060 16 6 0 -1.457886 7.852548 5.790809 17 6 0 -2.195271 7.250139 8.027592 18 6 0 -0.874475 7.014121 7.766723 19 6 0 2.936080 4.713988 11.333917 20 6 0 0.108862 6.431824 8.698280 21 6 0 -0.140714 6.388280 10.075657 22 6 0 0.780880 5.823530 10.942996 23 6 0 1.975859 5.299550 10.436794 24 6 0 2.241286 5.346985 9.064423 25 6 0 1.310568 5.910796 8.204372 26 6 0 0.048635 9.668730 2.734308 27 6 0 1.163737 9.371494 1.952154 28 6 0 1.248238 9.869670 0.660844 29 6 0 0.260976 10.664940 0.101221 30 6 0 -0.856146 10.968314 0.872960 31 6 0 -0.940072 10.468422 2.161389 32 1 0 4.072576 11.757381 5.945563 33 1 0 0.833772 12.504625 3.439938 34 1 0 1.010896 8.011561 5.298144 35 1 0 -2.196968 8.913811 4.110619 36 1 0 -2.752093 7.042103 8.928927 37 1 0 -1.053389 6.815265 10.477744 38 1 0 0.587732 5.792789 12.009291 39 1 0 3.170513 4.941071 8.680811 40 1 0 1.505603 5.946013 7.138824 41 1 0 1.961102 8.762107 2.357485 42 1 0 0.371488 11.034065 -0.911214 43 1 0 -1.661410 11.585863 0.492826 44 1 0 -0.929920 11.037476 4.890371 45 1 0 -0.180557 10.044678 6.162649 46 1 0 -0.400358 6.477149 3.649381 47 1 0 -2.176671 6.447448 3.604256 48 1 0 -1.273986 7.375091 2.391697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812487 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668727 4.225583 4.795385 0.000000 5 N 5.451262 3.862157 5.505892 2.817571 0.000000 6 N 5.964321 5.162256 6.106680 3.061940 1.347863 7 N 7.638919 5.300540 5.396069 4.410397 2.188717 8 N 2.556078 5.210593 7.473495 2.814932 4.366251 9 N 9.345681 12.642526 13.320332 9.083929 10.160885 10 C 7.241094 5.820619 5.998621 4.000388 2.080186 11 C 6.592622 3.995542 5.046112 3.737463 1.346784 12 C 4.075180 2.993286 5.795368 2.416991 1.447469 13 C 4.023020 2.865487 4.881449 1.403242 2.477607 14 C 2.840745 2.976825 5.885196 2.438607 3.838771 15 C 3.721648 3.835008 5.633532 2.918727 5.023695 16 C 1.736111 4.167579 7.189663 2.963586 4.262294 17 C 1.717803 6.239781 9.565121 5.029757 5.927389 18 C 2.540271 6.274445 8.847240 4.135903 5.337407 19 C 8.191180 11.527691 12.412877 8.053949 9.164554 20 C 3.985440 7.569799 9.577514 4.821897 6.046023 21 C 4.698978 8.635153 10.919517 6.138335 7.032214 22 C 6.073635 9.869586 11.738884 7.028577 7.942688 23 C 6.757475 10.156301 11.350370 6.832461 7.988740 24 C 6.293041 9.274045 10.067082 5.681481 7.135730 25 C 4.977015 7.951046 9.107978 4.543373 6.112726 26 C 5.237061 2.371049 3.619213 2.352038 2.970231 27 C 6.417506 3.622820 2.345904 2.645218 3.585945 28 C 7.574557 4.074608 1.341414 4.031146 4.587908 29 C 7.795017 3.615845 2.347386 4.941261 5.063943 30 C 6.858608 2.344686 3.605920 4.790696 4.646135 31 C 5.538889 1.354749 4.061481 3.675623 3.636231 32 H 8.038716 6.894541 6.636451 4.725458 3.121263 33 H 6.754535 3.384353 4.815587 4.217462 2.135532 34 H 4.199116 4.773208 5.746700 0.972994 3.152398 35 H 2.829162 2.244250 6.199514 3.356499 4.130040 36 H 2.454819 7.142163 10.642653 6.093895 6.854149 37 H 4.420245 8.619946 11.417848 6.630133 7.275166 38 H 6.774907 10.722395 12.778843 8.048635 8.790026 39 H 7.120351 9.737207 9.938522 5.872196 7.468937 40 H 4.915380 7.350867 8.113806 3.694171 5.616566 41 H 6.586025 4.512588 2.588241 2.256095 3.703532 42 H 8.827701 4.507116 2.584710 5.983615 6.025982 43 H 7.277509 2.555261 4.507296 5.756748 5.379097 44 H 4.107121 2.295196 6.117088 3.357882 2.080396 45 H 3.526752 3.831801 6.739164 2.716424 2.043909 46 H 4.207720 4.675072 5.557530 2.569204 5.122012 47 H 3.480699 4.404617 6.602549 3.911532 5.938933 48 H 4.616649 3.535899 4.887651 3.292834 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445104 6.412500 0.000000 9 N 9.187300 11.286089 7.630625 0.000000 10 C 1.319265 1.359560 5.729220 9.974792 0.000000 11 C 2.202693 1.318435 5.644421 11.343491 2.086656 12 C 2.429664 3.600910 3.344635 10.006657 3.469312 13 C 3.282594 4.356155 2.974260 10.028016 4.252070 14 C 4.606274 5.853760 2.479595 10.053843 5.702871 15 C 5.699472 6.843734 3.168289 10.355974 6.710114 16 C 4.722615 6.413071 1.300666 8.886852 5.981879 17 C 6.062978 8.056229 2.307917 7.753813 7.380581 18 C 5.262730 7.371943 1.381134 6.861522 6.567223 19 C 8.257918 10.411280 6.490062 1.157518 9.128543 20 C 5.646140 7.875319 2.466388 5.387254 6.872052 21 C 6.556771 8.807340 3.730869 4.830889 7.746929 22 C 7.279038 9.533156 4.876364 3.507831 8.363892 23 C 7.197597 9.411568 5.083731 2.596176 8.185862 24 C 6.375786 8.542273 4.250994 3.510536 7.358275 25 C 5.544794 7.731787 2.869669 4.834195 6.657047 26 C 3.988902 4.265091 4.440782 11.390518 4.584013 27 C 4.333699 4.299244 5.228582 11.614018 4.653611 28 C 5.404188 4.840016 6.577388 12.945492 5.479059 29 C 6.098808 5.321204 7.231382 14.002404 6.168827 30 C 5.859214 5.289536 6.687666 13.825572 6.115628 31 C 4.871778 4.781383 5.350090 12.581146 5.372566 32 H 2.098721 2.151035 6.354852 9.693590 1.080432 33 H 3.230820 2.148826 6.125849 12.279280 3.148068 34 H 3.145734 4.894205 2.016430 8.195081 4.254633 35 H 5.106460 6.114422 3.321550 10.946518 6.145307 36 H 6.938813 8.957004 3.349986 7.703602 8.245726 37 H 6.922236 9.127525 4.066652 5.637191 8.139949 38 H 8.110617 10.349073 5.836241 3.483979 9.167655 39 H 6.634307 8.688127 4.894490 3.489083 7.492595 40 H 5.128652 7.204146 2.519695 5.651248 6.210531 41 H 4.122001 4.353677 4.999507 10.842396 4.442597 42 H 7.036570 6.029476 8.306981 15.014308 6.979286 43 H 6.656190 5.978989 7.432212 14.713279 6.893958 44 H 3.259951 3.978604 4.038755 10.910570 4.128325 45 H 2.506878 4.192597 2.724895 9.139369 3.744304 46 H 5.565109 6.844474 2.972855 9.620346 6.558384 47 H 6.612051 7.847641 3.467783 10.532197 7.686547 48 H 6.028864 6.828321 4.173126 11.315528 6.889997 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332633 1.550278 0.000000 14 C 4.757846 2.549513 1.560284 0.000000 15 C 5.823317 3.914571 2.549921 1.534528 0.000000 16 C 5.431434 2.956392 2.519685 1.506435 2.483362 17 C 7.213078 4.762419 4.813720 3.913961 4.678813 18 C 6.666185 4.352937 4.273119 3.670949 4.347263 19 C 10.383259 8.933408 8.947524 8.927209 9.260072 20 C 7.384670 5.330349 5.292966 4.938430 5.479205 21 C 8.371014 6.360004 6.527522 6.144267 6.769312 22 C 9.254002 7.440823 7.598720 7.344160 7.883434 23 C 9.254762 7.635166 7.637340 7.540663 7.923027 24 C 8.372341 6.804354 6.617721 6.603145 6.862505 25 C 7.391579 5.607074 5.360120 5.240017 5.551725 26 C 3.205160 2.505047 1.524031 2.531403 3.009772 27 C 3.568165 3.563118 2.535887 3.625758 3.681612 28 C 4.203032 4.693194 3.806573 4.771996 4.693532 29 C 4.523689 5.048762 4.346820 5.122780 5.147423 30 C 4.237497 4.365209 3.842852 4.415302 4.688995 31 C 3.584151 3.090219 2.554047 3.111838 3.649195 32 H 3.129567 4.454426 5.178360 6.606809 7.553486 33 H 1.081597 2.861585 3.525858 4.817416 5.837180 34 H 4.281824 2.622213 1.931532 2.536921 3.106733 35 H 4.895393 2.768314 2.165949 1.093334 2.160867 36 H 8.138467 5.720364 5.872014 4.950007 5.679398 37 H 8.606643 6.502864 6.806569 6.303114 7.046349 38 H 10.092324 8.299552 8.558226 8.276061 8.865646 39 H 8.626542 7.271483 6.969336 7.084826 7.205662 40 H 6.838633 5.127633 4.648703 4.614745 4.772562 41 H 3.859459 3.810868 2.736482 3.877214 3.825178 42 H 5.346908 6.093337 5.429671 6.175238 6.117886 43 H 4.902184 5.042142 4.687620 5.084948 5.405948 44 H 2.748668 1.091605 2.187455 2.818664 4.240888 45 H 3.314490 1.091668 2.179275 2.761070 4.184080 46 H 5.981077 4.192754 2.765394 2.163005 1.091741 47 H 6.787348 4.713556 3.502546 2.171211 1.092239 48 H 5.787566 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610191 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229741 0.000000 21 C 4.715819 3.026315 2.502250 3.721980 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937617 3.764483 2.456427 2.420365 25 C 4.154519 3.757127 2.486619 3.724069 1.399826 26 C 3.861388 6.237271 5.764051 10.336348 6.786026 27 C 4.890334 7.259065 6.597024 10.623137 7.434019 28 C 6.140719 8.543341 7.946924 11.972651 8.815745 29 C 6.575366 8.973370 8.566076 12.990130 9.583936 30 C 5.852804 8.173545 7.947324 12.764372 9.096517 31 C 4.503733 6.807732 6.584549 11.501015 7.754053 32 H 6.771829 7.995998 7.091435 8.940658 7.186795 33 H 5.693866 7.604689 7.196167 11.288430 8.065642 34 H 2.522476 4.278920 3.262422 7.142190 3.856185 35 H 2.120273 4.255642 4.327229 9.806260 5.702960 36 H 3.489925 1.079692 2.208382 6.599956 2.934400 37 H 4.817358 2.737929 2.724185 4.589582 2.159709 38 H 6.862703 5.071776 4.650708 2.671082 3.405947 39 H 6.184730 5.877936 4.636272 2.673106 3.405342 40 H 3.772836 4.023323 2.683260 4.600322 2.149140 41 H 4.929957 7.191077 6.352622 9.895159 7.004762 42 H 7.641058 10.040349 9.644635 14.016553 10.657954 43 H 6.484418 8.709547 8.627264 13.634106 9.850252 44 H 3.351611 5.078108 4.946096 9.820985 6.065580 45 H 2.564228 3.917465 3.498407 8.054297 4.423336 46 H 2.756048 4.794576 4.179191 8.561113 5.074717 47 H 2.696660 4.495616 4.398064 9.428296 5.583278 48 H 3.437404 5.712065 5.401927 10.235694 6.524953 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043172 9.094190 9.062682 7.972173 6.755453 27 C 8.751712 9.673151 9.446130 8.242702 7.147602 28 C 10.133508 11.059490 10.815943 9.594840 8.519472 29 C 10.860044 11.885017 11.770824 10.608546 9.453285 30 C 10.304280 11.426035 11.472665 10.406415 9.166392 31 C 8.939921 10.082327 10.183428 9.165262 7.896517 32 H 7.977263 8.427347 8.140697 7.360304 6.849340 33 H 9.077008 10.046677 10.108089 9.211283 8.148973 34 H 5.175508 6.058444 5.889981 4.774796 3.598497 35 H 6.796188 8.068382 8.396181 7.547219 6.170877 36 H 2.926052 4.245385 5.259628 5.275000 4.279024 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395725 3.874526 3.393473 2.146624 1.083823 41 H 8.344031 9.150910 8.790036 7.531571 6.537527 42 H 11.939724 12.955291 12.815457 11.634103 10.498746 43 H 11.007182 12.180941 12.313811 11.297208 10.025317 44 H 7.008927 8.169843 8.492947 7.736985 6.502710 45 H 5.355602 6.449354 6.740525 6.029422 4.845727 46 H 6.432134 7.417504 7.287120 6.130109 4.898569 47 H 6.784369 7.936843 8.077422 7.109345 5.797405 48 H 7.829518 8.930539 8.921488 7.809969 6.527731 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555782 5.486447 6.282403 7.062439 7.116616 33 H 3.025996 3.484091 3.852030 3.854810 3.435906 34 H 3.200845 3.615028 5.001345 5.883095 5.640079 35 H 2.739866 4.020296 4.968305 5.018288 4.062169 36 H 7.288110 8.332775 9.610358 10.006594 9.160150 37 H 8.325714 9.172548 10.535578 11.145393 10.466069 38 H 10.066720 10.690412 12.076610 12.870383 12.364818 39 H 8.213269 8.302447 9.607607 10.716224 10.653834 40 H 5.948205 6.225137 7.577965 8.564183 8.370329 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973917 4.898678 4.949038 4.018684 45 H 3.456499 4.470858 5.686998 6.109058 5.412054 46 H 3.350394 3.701919 4.812320 5.528507 5.299699 47 H 4.010668 4.736857 5.666153 6.000052 5.444446 48 H 2.669736 3.181402 3.947201 4.292493 3.923315 31 32 33 34 35 31 C 0.000000 32 H 6.411554 0.000000 33 H 2.987864 4.162497 0.000000 34 H 4.436404 4.881004 4.865381 0.000000 35 H 2.792150 7.124611 4.746488 3.537607 0.000000 36 H 7.798888 8.815351 8.533849 5.318131 5.198802 37 H 9.084061 8.440420 9.244507 5.702688 6.800879 38 H 11.008039 9.191806 10.887750 7.081068 8.937805 39 H 9.484271 7.399823 9.493918 5.053147 8.091920 40 H 7.156002 6.464148 7.559664 2.810574 5.629110 41 H 3.371465 5.128771 4.055740 3.180202 4.515090 42 H 3.388367 7.825384 4.616143 6.935453 6.025881 43 H 2.133801 7.914566 3.969323 6.558044 4.529361 44 H 2.787700 5.163008 2.714202 3.617901 2.592948 45 H 4.094692 4.590165 3.807015 2.510079 3.091213 46 H 4.293678 7.291120 6.156087 2.657908 3.062331 47 H 4.447390 8.528200 6.766031 3.933992 2.517889 48 H 3.119813 7.773040 5.643897 3.751428 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309954 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289130 4.958116 4.298251 0.000000 40 H 4.746985 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877835 10.191190 7.486484 5.567680 42 H 11.068915 12.228529 13.944791 11.703251 9.590495 43 H 9.643814 11.082729 13.086150 11.599304 9.274005 44 H 5.966008 7.004359 8.971568 8.267233 6.075385 45 H 4.824992 5.459944 7.269942 6.604364 4.538183 46 H 5.807188 6.867846 8.445874 6.358140 4.011360 47 H 5.388584 6.974374 8.872154 7.525487 5.128718 48 H 6.710518 8.108404 9.923094 8.076570 5.683625 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945761 4.491572 0.000000 45 H 4.550930 7.164020 6.059296 1.779293 0.000000 46 H 3.530795 6.493092 6.136208 4.755741 4.369450 47 H 4.902371 6.922401 6.029080 4.927154 4.844575 48 H 3.520053 5.196623 4.635343 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217048650 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000011 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1692. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2499. Iteration 1 A^-1*A deviation from orthogonality is 5.09D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 -0.000004361 -0.000002117 2 9 -0.000001165 -0.000001856 -0.000000513 3 9 0.000001951 0.000004353 0.000001567 4 8 0.000000773 0.000001219 0.000000471 5 7 -0.000002903 0.000001178 0.000001445 6 7 -0.000002930 0.000001737 0.000001921 7 7 -0.000004193 0.000003286 0.000002909 8 7 0.000000913 -0.000001370 -0.000000939 9 7 0.000001253 0.000001521 0.000000443 10 6 -0.000003776 0.000003315 0.000002636 11 6 -0.000003494 0.000001819 0.000001942 12 6 -0.000001862 -0.000000298 0.000000407 13 6 -0.000000077 -0.000000179 0.000000169 14 6 0.000000954 -0.000001451 -0.000001029 15 6 0.000002763 -0.000001187 -0.000001496 16 6 0.000000527 -0.000002149 -0.000001215 17 6 -0.000000041 -0.000003872 -0.000001874 18 6 0.000000375 -0.000002197 -0.000001351 19 6 0.000000790 0.000001104 -0.000000189 20 6 0.000000488 -0.000001416 -0.000000886 21 6 -0.000000160 -0.000002194 -0.000000847 22 6 0.000000103 -0.000001498 -0.000000744 23 6 0.000001039 0.000000029 -0.000000074 24 6 0.000001598 0.000000909 0.000000011 25 6 0.000001719 -0.000000021 -0.000000435 26 6 0.000000212 0.000000734 0.000000205 27 6 0.000001093 0.000002210 0.000000814 28 6 0.000001254 0.000002848 0.000000855 29 6 0.000000534 0.000001880 0.000000766 30 6 -0.000000214 0.000000264 0.000000226 31 6 -0.000000433 -0.000000245 -0.000000178 32 1 -0.000004081 0.000004172 0.000003355 33 1 -0.000003482 0.000001387 0.000001799 34 1 0.000000709 0.000000866 0.000000171 35 1 0.000000338 -0.000002501 -0.000001324 36 1 -0.000000279 -0.000004900 -0.000002291 37 1 -0.000000885 -0.000003412 -0.000001429 38 1 -0.000000595 -0.000002033 -0.000000880 39 1 0.000002300 0.000002140 0.000000309 40 1 0.000002040 0.000000743 -0.000000290 41 1 0.000001505 0.000003032 0.000001039 42 1 0.000000750 0.000002359 0.000000937 43 1 -0.000000719 -0.000000550 -0.000000012 44 1 -0.000002638 -0.000001303 0.000000180 45 1 -0.000002280 -0.000000882 0.000000271 46 1 0.000003508 -0.000000214 -0.000001139 47 1 0.000003561 -0.000002237 -0.000002217 48 1 0.000003130 -0.000000779 -0.000001379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004900 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000084 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 19 100 DE= -2.36D-11 DEPred=-6.57D-12 R= 3.60D+00 Trust test= 3.60D+00 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00263 0.00344 0.00412 0.00680 Eigenvalues --- 0.00841 0.01001 0.01175 0.01356 0.01618 Eigenvalues --- 0.01671 0.01816 0.01918 0.02089 0.02104 Eigenvalues --- 0.02151 0.02160 0.02187 0.02196 0.02203 Eigenvalues --- 0.02211 0.02215 0.02232 0.02235 0.02242 Eigenvalues --- 0.02260 0.02266 0.02276 0.02300 0.02445 Eigenvalues --- 0.02487 0.02727 0.03319 0.03711 0.04560 Eigenvalues --- 0.04987 0.05090 0.05449 0.05546 0.05643 Eigenvalues --- 0.05673 0.05919 0.06533 0.06914 0.07249 Eigenvalues --- 0.08124 0.08256 0.08551 0.09505 0.12797 Eigenvalues --- 0.14726 0.15374 0.15853 0.15957 0.15979 Eigenvalues --- 0.15996 0.15999 0.16001 0.16005 0.16014 Eigenvalues --- 0.16019 0.16039 0.16163 0.16810 0.17581 Eigenvalues --- 0.18903 0.19890 0.21667 0.21949 0.22026 Eigenvalues --- 0.22800 0.22910 0.23313 0.23832 0.24211 Eigenvalues --- 0.24620 0.24658 0.24916 0.24974 0.24985 Eigenvalues --- 0.25112 0.25540 0.25949 0.26411 0.28080 Eigenvalues --- 0.29172 0.29474 0.29746 0.30694 0.32613 Eigenvalues --- 0.33302 0.33880 0.34141 0.34565 0.34638 Eigenvalues --- 0.34701 0.34741 0.35003 0.35395 0.35486 Eigenvalues --- 0.35511 0.35538 0.35558 0.35603 0.35698 Eigenvalues --- 0.35801 0.35939 0.36258 0.36570 0.37878 Eigenvalues --- 0.39041 0.39152 0.40491 0.42503 0.42580 Eigenvalues --- 0.43076 0.43739 0.45809 0.45980 0.46539 Eigenvalues --- 0.46929 0.47009 0.47247 0.47638 0.47814 Eigenvalues --- 0.48071 0.49664 0.50251 0.51205 0.52645 Eigenvalues --- 0.53230 0.54140 0.54724 0.57054 0.60095 Eigenvalues --- 0.64673 0.68313 1.29859 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.43170259D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52445642D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 -0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10638 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95549 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14271 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 -0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93006 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 -0.00000 -0.00000 1.93095 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92530 A27 1.93659 0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 -0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 0.00000 -0.00000 -0.00000 2.24516 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 -0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 -0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 -0.00000 0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 0.00000 0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 -0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 -0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 -0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A78 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 A79 2.12511 0.00000 0.00000 0.00000 0.00000 2.12511 A80 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 -0.00000 0.00000 0.00000 0.00000 2.07971 A82 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D2 3.12150 0.00000 0.00000 0.00001 0.00001 3.12152 D3 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 -0.00000 0.00000 0.00000 0.00000 -3.11002 D5 1.18028 -0.00000 0.00000 0.00000 0.00000 1.18028 D6 -0.94344 0.00000 0.00000 0.00000 0.00000 -0.94344 D7 -3.03978 0.00000 0.00000 0.00000 0.00000 -3.03977 D8 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D9 3.08010 0.00000 0.00000 0.00000 0.00000 3.08010 D10 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D11 3.13774 0.00000 0.00000 0.00000 0.00000 3.13774 D12 -3.07408 -0.00000 0.00000 -0.00000 -0.00000 -3.07409 D13 0.07335 0.00000 0.00000 -0.00000 -0.00000 0.07334 D14 -1.58557 0.00000 0.00000 0.00004 0.00004 -1.58553 D15 2.55987 0.00000 0.00000 0.00004 0.00004 2.55991 D16 0.50549 0.00000 0.00000 0.00004 0.00004 0.50553 D17 1.47147 0.00000 0.00000 0.00004 0.00004 1.47152 D18 -0.66627 0.00000 0.00000 0.00005 0.00005 -0.66623 D19 -2.72066 0.00000 0.00000 0.00005 0.00005 -2.72061 D20 -0.00359 0.00000 0.00000 -0.00000 -0.00000 -0.00360 D21 3.13136 -0.00000 0.00000 0.00000 0.00000 3.13136 D22 -0.00195 -0.00000 0.00000 0.00000 0.00000 -0.00195 D23 -3.13679 -0.00000 0.00000 0.00000 0.00000 -3.13679 D24 0.00687 0.00000 0.00000 -0.00000 -0.00000 0.00687 D25 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D26 -0.00592 -0.00000 0.00000 -0.00000 -0.00000 -0.00592 D27 -3.12792 -0.00000 0.00000 -0.00001 -0.00001 -3.12794 D28 0.01200 0.00000 0.00000 -0.00000 -0.00000 0.01200 D29 3.13939 0.00000 0.00000 -0.00000 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-3.13924 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13873 -0.00000 0.00000 -0.00000 -0.00000 3.13873 D87 -3.11452 0.00000 0.00000 0.00000 0.00000 -3.11451 D88 0.01723 0.00000 0.00000 0.00000 0.00000 0.01723 D89 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D90 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D91 0.00833 0.00000 0.00000 0.00000 0.00000 0.00833 D92 -3.12969 0.00000 0.00000 0.00000 0.00000 -3.12969 D93 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D94 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D95 -0.00546 0.00000 0.00000 -0.00000 -0.00000 -0.00546 D96 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D98 -3.13493 0.00000 0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 -0.00000 0.00000 -0.00000 -0.00000 3.13849 D100 0.00387 0.00000 0.00000 -0.00000 -0.00000 0.00387 D101 -3.10763 0.00000 0.00000 -0.00000 -0.00000 -3.10764 D102 0.02451 0.00000 0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 -0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00163 D116 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13848 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-6.218509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963321 7.934059 6.651656 2 9 0 -2.033489 10.791864 2.892926 3 9 0 2.330466 9.570848 -0.073256 4 8 0 1.107555 8.410843 4.416130 5 7 0 1.139958 11.152650 5.064382 6 7 0 2.168742 10.875946 5.890079 7 7 0 2.738450 12.508621 4.434586 8 7 0 -0.478877 7.355790 6.488326 9 7 0 3.706975 4.241595 12.056706 10 6 0 3.100250 11.713588 5.476423 11 6 0 1.500001 12.121453 4.200891 12 6 0 -0.086711 10.387077 5.130330 13 6 0 -0.047041 9.169785 4.171171 14 6 0 -1.327754 8.298317 4.357733 15 6 0 -1.293562 7.068890 3.440066 16 6 0 -1.457874 7.852543 5.790806 17 6 0 -2.195252 7.250197 8.027609 18 6 0 -0.874466 7.014131 7.766728 19 6 0 2.936054 4.713928 11.333912 20 6 0 0.108863 6.431817 8.698283 21 6 0 -0.140676 6.388350 10.075669 22 6 0 0.780909 5.823583 10.943005 23 6 0 1.975841 5.299508 10.436791 24 6 0 2.241232 5.346867 9.064410 25 6 0 1.310523 5.910696 8.204362 26 6 0 0.048646 9.668730 2.734310 27 6 0 1.163757 9.371509 1.952163 28 6 0 1.248259 9.869688 0.660853 29 6 0 0.260990 10.664945 0.101225 30 6 0 -0.856140 10.968303 0.872957 31 6 0 -0.940067 10.468410 2.161386 32 1 0 4.072558 11.757446 5.945495 33 1 0 0.833664 12.504697 3.439989 34 1 0 1.010911 8.011558 5.298143 35 1 0 -2.196955 8.913778 4.110598 36 1 0 -2.752068 7.042190 8.928954 37 1 0 -1.053313 6.815411 10.477762 38 1 0 0.587792 5.792903 12.009308 39 1 0 3.170423 4.940879 8.680791 40 1 0 1.505528 5.945855 7.138806 41 1 0 1.961127 8.762131 2.357497 42 1 0 0.371502 11.034071 -0.911210 43 1 0 -1.661410 11.585842 0.492820 44 1 0 -0.929942 11.037451 4.890378 45 1 0 -0.180555 10.044668 6.162652 46 1 0 -0.400311 6.477133 3.649407 47 1 0 -2.176623 6.447413 3.604254 48 1 0 -1.273927 7.375054 2.391701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812451 0.000000 3 F 8.713650 5.416014 0.000000 4 O 4.668718 4.225584 4.795384 0.000000 5 N 5.451208 3.862143 5.505881 2.817584 0.000000 6 N 5.964291 5.162241 6.106619 3.061923 1.347864 7 N 7.638862 5.300507 5.396073 4.410436 2.188717 8 N 2.556078 5.210598 7.473503 2.814943 4.366279 9 N 9.345679 12.642540 13.320348 9.083943 10.160947 10 C 7.241057 5.820593 5.998570 4.000397 2.080186 11 C 6.592553 3.995513 5.046146 3.737508 1.346784 12 C 4.075122 2.993289 5.795367 2.416992 1.447469 13 C 4.022998 2.865489 4.881450 1.403242 2.477608 14 C 2.840747 2.976827 5.885199 2.438606 3.838771 15 C 3.721682 3.835022 5.633543 2.918716 5.023696 16 C 1.736110 4.167572 7.189667 2.963589 4.262291 17 C 1.717803 6.239756 9.565122 5.029753 5.927350 18 C 2.540270 6.274436 8.847244 4.135906 5.337407 19 C 8.191178 11.527702 12.412892 8.053962 9.164612 20 C 3.985440 7.569799 9.577522 4.821904 6.046044 21 C 4.698980 8.635130 10.919501 6.138317 7.032181 22 C 6.073636 9.869571 11.738873 7.028564 7.942675 23 C 6.757473 10.156309 11.350383 6.832473 7.988789 24 C 6.293038 9.274074 10.067121 5.681522 7.135836 25 C 4.977011 7.951074 9.108016 4.543417 6.112827 26 C 5.237044 2.371050 3.619214 2.352038 2.970221 27 C 6.417498 3.622820 2.345904 2.645217 3.585936 28 C 7.574548 4.074608 1.341414 4.031145 4.587896 29 C 7.795003 3.615845 2.347386 4.941260 5.063928 30 C 6.858586 2.344686 3.605919 4.790696 4.646119 31 C 5.538864 1.354749 4.061480 3.675623 3.636217 32 H 8.038690 6.894514 6.636374 4.725458 3.121263 33 H 6.754453 3.384322 4.815680 4.217523 2.135533 34 H 4.199110 4.773211 5.746698 0.972993 3.152421 35 H 2.829159 2.244249 6.199509 3.356498 4.130041 36 H 2.454821 7.142132 10.642652 6.093889 6.854098 37 H 4.420248 8.619899 11.417809 6.630093 7.275078 38 H 6.774910 10.722367 12.778816 8.048610 8.789982 39 H 7.120347 9.737254 9.938585 5.872258 7.469090 40 H 4.915373 7.350915 8.113873 3.694254 5.616724 41 H 6.586023 4.512589 2.588241 2.256094 3.703528 42 H 8.827687 4.507116 2.584710 5.983615 6.025967 43 H 7.277483 2.555260 4.507296 5.756748 5.379080 44 H 4.107039 2.295200 6.117094 3.357882 2.080393 45 H 3.526696 3.831811 6.739160 2.716422 2.043912 46 H 4.207749 4.675087 5.557556 2.569195 5.122015 47 H 3.480756 4.404626 6.602558 3.911524 5.938933 48 H 4.616682 3.535923 4.887655 3.292814 5.219223 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445142 6.412544 0.000000 9 N 9.187386 11.286207 7.630624 0.000000 10 C 1.319266 1.359559 5.729267 9.974914 0.000000 11 C 2.202693 1.318435 5.644454 11.343576 2.086656 12 C 2.429666 3.600909 3.344645 10.006682 3.469312 13 C 3.282579 4.356165 2.974268 10.028028 4.252065 14 C 4.606271 5.853766 2.479592 10.053839 5.702873 15 C 5.699455 6.843747 3.168266 10.355938 6.710109 16 C 4.722622 6.413076 1.300666 8.886850 5.981889 17 C 6.062964 8.056194 2.307918 7.753811 7.380566 18 C 5.262751 7.371958 1.381134 6.861521 6.567249 19 C 8.258000 10.411388 6.490061 1.157518 9.128657 20 C 5.646184 7.875366 2.466388 5.387253 6.872109 21 C 6.556759 8.807321 3.730864 4.830888 7.746923 22 C 7.279047 9.533165 4.876360 3.507831 8.363912 23 C 7.197671 9.411661 5.083730 2.596176 8.185962 24 C 6.375920 8.542437 4.250997 3.510536 7.358444 25 C 5.544922 7.731935 2.869674 4.834194 6.657202 26 C 3.988866 4.265087 4.440789 11.390532 4.583985 27 C 4.333648 4.299251 5.228590 11.614033 4.653574 28 C 5.404133 4.840011 6.577395 12.945508 5.479011 29 C 6.098760 5.321181 7.231389 14.002420 6.168777 30 C 5.859176 5.289504 6.687671 13.825587 6.115584 31 C 4.871748 4.781359 5.350095 12.581160 5.372532 32 H 2.098721 2.151035 6.354904 9.693739 1.080432 33 H 3.230821 2.148825 6.125877 12.279356 3.148068 34 H 3.145740 4.894252 2.016442 8.195093 4.254662 35 H 5.106463 6.114417 3.321553 10.946521 6.145307 36 H 6.938791 8.956953 3.349986 7.703597 8.245699 37 H 6.922169 9.127436 4.066642 5.637192 8.139878 38 H 8.110592 10.349040 5.836235 3.483978 9.167636 39 H 6.634491 8.688359 4.894495 3.489081 7.492829 40 H 5.128837 7.204360 2.519703 5.651248 6.210748 41 H 4.121947 4.353701 4.999517 10.842411 4.442566 42 H 7.036519 6.029451 8.306987 15.014325 6.979231 43 H 6.656157 5.978948 7.432216 14.713293 6.893913 44 H 3.259958 3.978592 4.038753 10.910587 4.128324 45 H 2.506893 4.192597 2.724909 9.139388 3.744313 46 H 5.565088 6.844500 2.972823 9.620296 6.558382 47 H 6.612041 7.847652 3.467760 10.532155 7.686547 48 H 6.028836 6.828328 4.173106 11.315488 6.889979 11 12 13 14 15 11 C 0.000000 12 C 2.527760 0.000000 13 C 3.332651 1.550277 0.000000 14 C 4.757853 2.549512 1.560284 0.000000 15 C 5.823336 3.914569 2.549920 1.534527 0.000000 16 C 5.431431 2.956380 2.519682 1.506435 2.483362 17 C 7.213030 4.762372 4.813704 3.913962 4.678832 18 C 6.666185 4.352921 4.273114 3.670947 4.347256 19 C 10.383336 8.933429 8.947535 8.927204 9.260038 20 C 7.384697 5.330348 5.292968 4.938427 5.479188 21 C 8.370980 6.359961 6.527499 6.144259 6.769306 22 C 9.253992 7.440795 7.598705 7.344153 7.883420 23 C 9.254826 7.635182 7.637349 7.540659 7.922996 24 C 8.372471 6.804412 6.617756 6.603146 6.862461 25 C 7.391698 5.607132 5.360156 5.240019 5.551683 26 C 3.205174 2.505046 1.524031 2.531405 3.009782 27 C 3.568197 3.563116 2.535887 3.625760 3.681621 28 C 4.203058 4.693193 3.806573 4.771999 4.693544 29 C 4.523696 5.048763 4.346821 5.122782 5.147437 30 C 4.237487 4.365211 3.842853 4.415303 4.689010 31 C 3.584140 3.090221 2.554047 3.111840 3.649209 32 H 3.129567 4.454427 5.178350 6.606809 7.553475 33 H 1.081597 2.861583 3.525891 4.817428 5.837216 34 H 4.281870 2.622218 1.931533 2.536919 3.106714 35 H 4.895387 2.768320 2.165950 1.093334 2.160867 36 H 8.138402 5.720310 5.871996 4.950009 5.679423 37 H 8.606544 6.502780 6.806523 6.303101 7.046356 38 H 10.092277 8.299502 8.558198 8.276051 8.865638 39 H 8.626730 7.271572 6.969390 7.084830 7.205608 40 H 6.838815 5.127734 4.648769 4.614752 4.772504 41 H 3.859505 3.810865 2.736482 3.877216 3.825184 42 H 5.346914 6.093338 5.429672 6.175239 6.117901 43 H 4.902162 5.042144 4.687621 5.084949 5.405963 44 H 2.748650 1.091606 2.187452 2.818655 4.240884 45 H 3.314485 1.091668 2.179276 2.761076 4.184079 46 H 5.981110 4.192749 2.765396 2.163005 1.091741 47 H 6.787361 4.713554 3.502545 2.171211 1.092239 48 H 5.787586 4.240502 2.809417 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224312 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595350 2.535447 1.474388 4.229739 0.000000 21 C 4.715816 3.026319 2.502250 3.721979 1.400482 22 C 5.972770 4.403668 3.774442 2.455360 2.420821 23 C 6.316135 5.196861 4.265375 1.438659 2.791083 24 C 5.538798 4.937612 3.764482 2.456426 2.420365 25 C 4.154521 3.757121 2.486618 3.724069 1.399826 26 C 3.861387 6.237259 5.764049 10.336360 6.786030 27 C 4.890337 7.259061 6.597026 10.623150 7.434025 28 C 6.140721 8.543337 7.946925 11.972665 8.815751 29 C 6.575366 8.973361 8.566075 12.990144 9.583941 30 C 5.852801 8.173529 7.947319 12.764385 9.096518 31 C 4.503730 6.807714 6.584543 11.501027 7.754054 32 H 6.771844 7.995995 7.091472 8.940796 7.186866 33 H 5.693858 7.604628 7.196158 11.288497 8.065659 34 H 2.522480 4.278918 3.262425 7.142202 3.856193 35 H 2.120274 4.255641 4.327230 9.806263 5.702962 36 H 3.489926 1.079692 2.208381 6.599951 2.934398 37 H 4.817350 2.737939 2.724185 4.589582 2.159709 38 H 6.862699 5.071781 4.650708 2.671082 3.405947 39 H 6.184734 5.877930 4.636271 2.673105 3.405342 40 H 3.772839 4.023314 2.683258 4.600322 2.149140 41 H 4.929963 7.191078 6.352627 9.895174 7.004770 42 H 7.641058 10.040340 9.644634 14.016567 10.657958 43 H 6.484413 8.709527 8.627257 13.634118 9.850252 44 H 3.351585 5.078043 4.946066 9.820998 6.065568 45 H 2.564221 3.917415 3.498390 8.054314 4.423333 46 H 2.756045 4.794590 4.179177 8.561066 5.074688 47 H 2.696665 4.495651 4.398064 9.428258 5.583262 48 H 3.437405 5.712083 5.401921 10.235657 6.524935 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399560 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043151 9.094176 9.062693 7.972208 6.755488 27 C 8.751693 9.673138 9.446142 8.242740 7.147641 28 C 10.133489 11.059477 10.815956 9.594878 8.519509 29 C 10.860024 11.885004 11.770835 10.608582 9.453319 30 C 10.304259 11.426020 11.472675 10.406448 9.166423 31 C 8.939899 10.082312 10.183438 9.165294 7.896549 32 H 7.977272 8.427383 8.140819 7.360497 6.849512 33 H 9.076964 10.046657 10.108143 9.211401 8.149080 34 H 5.175491 6.058433 5.889992 4.774834 3.598541 35 H 6.796186 8.068381 8.396184 7.547226 6.170884 36 H 2.926061 4.245390 5.259624 5.274990 4.279014 37 H 1.084880 2.136479 3.387538 3.874043 3.402142 38 H 2.150392 1.084084 2.154745 3.406646 3.874768 39 H 3.873530 3.406840 2.153875 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146625 1.083824 41 H 8.344015 9.150898 8.790050 7.531612 6.537569 42 H 11.939705 12.955278 12.815469 11.634139 10.498781 43 H 11.007159 12.180925 12.313820 11.297239 10.025346 44 H 7.008875 8.169806 8.492954 7.737031 6.502753 45 H 5.355553 6.449322 6.740538 6.029477 4.845784 46 H 6.432117 7.417479 7.287077 6.130050 4.898512 47 H 6.784377 7.936840 8.077389 7.109286 5.797348 48 H 7.829509 8.930522 8.921455 7.809926 6.527692 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403888 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720080 2.392786 1.384552 32 H 5.555745 5.486394 6.282335 7.062372 7.116561 33 H 3.026044 3.484172 3.852111 3.854865 3.435927 34 H 3.200846 3.615026 5.001344 5.883095 5.640079 35 H 2.739862 4.020292 4.968300 5.018282 4.062164 36 H 7.288095 8.332769 9.610352 10.006582 9.160131 37 H 8.325670 9.172507 10.535537 11.145350 10.466024 38 H 10.066693 10.690385 12.076582 12.870356 12.364789 39 H 8.213324 8.302507 9.607668 10.716281 10.653887 40 H 5.948267 6.225205 7.578029 8.564242 8.370383 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734897 3.973921 4.898685 4.949047 4.018693 45 H 3.456500 4.470855 5.686996 6.109060 5.412059 46 H 3.350411 3.701940 4.812345 5.528534 5.299723 47 H 4.010674 4.736864 5.666162 6.000062 5.444456 48 H 2.669743 3.181404 3.947208 4.292509 3.923336 31 32 33 34 35 31 C 0.000000 32 H 6.411513 0.000000 33 H 2.987877 4.162496 0.000000 34 H 4.436405 4.881027 4.865434 0.000000 35 H 2.792146 7.124611 4.746479 3.537608 0.000000 36 H 7.798866 8.815338 8.533768 5.318127 5.198803 37 H 9.084016 8.440362 9.244399 5.702652 6.800870 38 H 11.008011 9.191801 10.887694 7.081045 8.937802 39 H 9.484322 7.400087 9.494093 5.053203 8.091930 40 H 7.156057 6.464381 7.559832 2.810661 5.629120 41 H 3.371465 5.128721 4.055830 3.180200 4.515087 42 H 3.388367 7.825310 4.616196 6.935452 6.025875 43 H 2.133800 7.914512 3.969319 6.558044 4.529355 44 H 2.787706 5.163010 2.714175 3.617902 2.592945 45 H 4.094698 4.590178 3.807004 2.510081 3.091231 46 H 4.293698 7.291110 6.156142 2.657883 3.062331 47 H 4.447399 8.528195 6.766054 3.933978 2.517886 48 H 3.119833 7.773012 5.643942 3.751404 2.484806 36 37 38 39 40 36 H 0.000000 37 H 2.309979 0.000000 38 H 4.712108 2.466654 0.000000 39 H 6.289117 4.958116 4.298250 0.000000 40 H 4.746969 4.295628 4.958571 2.481848 0.000000 41 H 8.267796 8.877796 10.191164 7.486549 5.567755 42 H 11.068904 12.228486 13.944763 11.703308 9.590553 43 H 9.643789 11.082683 13.086121 11.599354 9.274055 44 H 5.965933 7.004263 8.971509 8.267310 6.075467 45 H 4.824934 5.459852 7.269887 6.604449 4.538284 46 H 5.807209 6.867844 8.445855 6.358069 4.011282 47 H 5.388629 6.974407 8.872165 7.525408 5.128631 48 H 6.710543 8.108406 9.923083 8.076516 5.683572 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531499 0.000000 44 H 4.466637 5.945771 4.491580 0.000000 45 H 4.550924 7.164022 6.059303 1.779292 0.000000 46 H 3.530813 6.493120 6.136231 4.755735 4.369440 47 H 4.902377 6.922412 6.029089 4.927146 4.844578 48 H 3.520047 5.196639 4.635367 4.446893 4.747881 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367507 0.0722973 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1213640032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000005 0.000022 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3023 2457. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000184 -0.000004198 -0.000002003 2 9 -0.000001117 -0.000001889 -0.000000443 3 9 0.000001795 0.000004379 0.000001678 4 8 0.000000746 0.000001513 0.000000559 5 7 -0.000002791 0.000000950 0.000001520 6 7 -0.000003244 0.000002308 0.000002132 7 7 -0.000004372 0.000003383 0.000002834 8 7 0.000000914 -0.000001178 -0.000000956 9 7 0.000001324 0.000001476 0.000000485 10 6 -0.000003609 0.000002915 0.000002650 11 6 -0.000002981 0.000001962 0.000001636 12 6 -0.000002124 -0.000000017 0.000000476 13 6 0.000000319 -0.000000400 -0.000000168 14 6 0.000000531 -0.000001542 -0.000001074 15 6 0.000002899 -0.000001277 -0.000001676 16 6 0.000000843 -0.000002303 -0.000001322 17 6 0.000000150 -0.000004031 -0.000002048 18 6 0.000000405 -0.000002224 -0.000001103 19 6 0.000001019 0.000000993 0.000000095 20 6 0.000000550 -0.000001402 -0.000001079 21 6 -0.000000160 -0.000002221 -0.000000926 22 6 -0.000000327 -0.000001356 -0.000000611 23 6 0.000001034 0.000000033 -0.000000326 24 6 0.000001773 0.000000930 -0.000000226 25 6 0.000001414 0.000000188 -0.000000371 26 6 0.000000135 0.000000650 0.000000311 27 6 0.000000839 0.000002345 0.000000839 28 6 0.000001586 0.000002750 0.000000700 29 6 0.000000431 0.000001864 0.000000958 30 6 -0.000000294 0.000000322 0.000000116 31 6 -0.000000344 -0.000000397 -0.000000039 32 1 -0.000004088 0.000004199 0.000003359 33 1 -0.000003549 0.000001230 0.000001828 34 1 0.000000719 0.000000778 0.000000312 35 1 0.000000346 -0.000002479 -0.000001275 36 1 -0.000000343 -0.000004894 -0.000002332 37 1 -0.000000897 -0.000003527 -0.000001410 38 1 -0.000000622 -0.000002106 -0.000000826 39 1 0.000002370 0.000002171 0.000000296 40 1 0.000002104 0.000000752 -0.000000237 41 1 0.000001525 0.000003004 0.000001020 42 1 0.000000753 0.000002377 0.000000879 43 1 -0.000000687 -0.000000529 -0.000000053 44 1 -0.000002644 -0.000001310 0.000000305 45 1 -0.000002165 -0.000001015 0.000000136 46 1 0.000003401 -0.000000213 -0.000001122 47 1 0.000003529 -0.000002244 -0.000002203 48 1 0.000003086 -0.000000721 -0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004894 RMS 0.000001856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000095 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 19 101 DE= 1.09D-10 DEPred=-6.22D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 1 Eigenvalues --- 0.00174 0.00267 0.00361 0.00420 0.00691 Eigenvalues --- 0.00961 0.01007 0.01148 0.01355 0.01619 Eigenvalues --- 0.01672 0.01815 0.01913 0.02087 0.02103 Eigenvalues --- 0.02151 0.02161 0.02187 0.02196 0.02203 Eigenvalues --- 0.02211 0.02216 0.02230 0.02234 0.02241 Eigenvalues --- 0.02257 0.02266 0.02271 0.02298 0.02442 Eigenvalues --- 0.02486 0.02722 0.03311 0.03739 0.04548 Eigenvalues --- 0.04983 0.05068 0.05414 0.05562 0.05670 Eigenvalues --- 0.05724 0.05911 0.06523 0.06869 0.07483 Eigenvalues --- 0.08058 0.08255 0.08549 0.09478 0.12738 Eigenvalues --- 0.14980 0.15383 0.15859 0.15954 0.15978 Eigenvalues --- 0.15997 0.15999 0.16001 0.16005 0.16014 Eigenvalues --- 0.16018 0.16030 0.16142 0.16815 0.17640 Eigenvalues --- 0.18916 0.19836 0.21717 0.21961 0.22028 Eigenvalues --- 0.22838 0.22913 0.23278 0.23844 0.24176 Eigenvalues --- 0.24624 0.24644 0.24846 0.24939 0.24987 Eigenvalues --- 0.25078 0.25483 0.25941 0.26399 0.27981 Eigenvalues --- 0.29169 0.29499 0.29777 0.30679 0.32202 Eigenvalues --- 0.33266 0.33749 0.34225 0.34569 0.34596 Eigenvalues --- 0.34686 0.34725 0.35007 0.35395 0.35488 Eigenvalues --- 0.35511 0.35537 0.35556 0.35594 0.35697 Eigenvalues --- 0.35801 0.35921 0.36242 0.36474 0.37770 Eigenvalues --- 0.38848 0.39344 0.40277 0.42528 0.42610 Eigenvalues --- 0.43058 0.43766 0.45808 0.46055 0.46521 Eigenvalues --- 0.46926 0.47059 0.47234 0.47603 0.47791 Eigenvalues --- 0.48079 0.49027 0.50423 0.50796 0.52762 Eigenvalues --- 0.53199 0.54049 0.54653 0.56955 0.60148 Eigenvalues --- 0.64659 0.68715 1.29763 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.48309792D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50164 0.49836 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 -0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 -0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 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2.61642 0.00000 0.00000 -0.00000 0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 -0.00000 0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 -0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 -0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 0.00000 1.78654 A8 1.95549 -0.00000 0.00000 -0.00000 0.00000 1.95550 A9 2.00828 0.00000 -0.00000 0.00000 -0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 -0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14271 -0.00000 -0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85650 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.213334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963337 7.934020 6.651644 2 9 0 -2.033485 10.791879 2.892934 3 9 0 2.330448 9.570831 -0.073266 4 8 0 1.107547 8.410839 4.416127 5 7 0 1.139974 11.152637 5.064386 6 7 0 2.168744 10.875931 5.890099 7 7 0 2.738492 12.508578 4.434591 8 7 0 -0.478879 7.355804 6.488329 9 7 0 3.706993 4.241642 12.056713 10 6 0 3.100269 11.713553 5.476442 11 6 0 1.500040 12.121423 4.200886 12 6 0 -0.086704 10.387079 5.130330 13 6 0 -0.047045 9.169786 4.171171 14 6 0 -1.327763 8.298327 4.357735 15 6 0 -1.293587 7.068905 3.440060 16 6 0 -1.457880 7.852544 5.790806 17 6 0 -2.195264 7.250158 8.027597 18 6 0 -0.874471 7.014123 7.766724 19 6 0 2.936067 4.713966 11.333917 20 6 0 0.108862 6.431821 8.698281 21 6 0 -0.140695 6.388318 10.075663 22 6 0 0.780894 5.823562 10.943002 23 6 0 1.975850 5.299534 10.436794 24 6 0 2.241260 5.346929 9.064418 25 6 0 1.310546 5.910746 8.204368 26 6 0 0.048641 9.668730 2.734310 27 6 0 1.163747 9.371501 1.952157 28 6 0 1.248247 9.869679 0.660847 29 6 0 0.260982 10.664945 0.101224 30 6 0 -0.856143 10.968311 0.872961 31 6 0 -0.940069 10.468418 2.161389 32 1 0 4.072572 11.757405 5.945525 33 1 0 0.833717 12.504666 3.439971 34 1 0 1.010905 8.011558 5.298143 35 1 0 -2.196961 8.913796 4.110609 36 1 0 -2.752084 7.042132 8.928935 37 1 0 -1.053351 6.815341 10.477752 38 1 0 0.587762 5.792853 12.009301 39 1 0 3.170469 4.940977 8.680803 40 1 0 1.505566 5.945933 7.138815 41 1 0 1.961113 8.762117 2.357488 42 1 0 0.371493 11.034070 -0.911211 43 1 0 -1.661410 11.585856 0.492826 44 1 0 -0.929929 11.037462 4.890377 45 1 0 -0.180554 10.044670 6.162651 46 1 0 -0.400338 6.477141 3.649390 47 1 0 -2.176650 6.447433 3.604251 48 1 0 -1.273959 7.375076 2.391696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812472 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668724 4.225584 4.795386 0.000000 5 N 5.451242 3.862149 5.505888 2.817578 0.000000 6 N 5.964314 5.162247 6.106648 3.061929 1.347864 7 N 7.638898 5.300522 5.396075 4.410419 2.188717 8 N 2.556078 5.210593 7.473499 2.814936 4.366261 9 N 9.345679 12.642529 13.320342 9.083934 10.160909 10 C 7.241083 5.820604 5.998595 4.000391 2.080186 11 C 6.592594 3.995527 5.046134 3.737488 1.346784 12 C 4.075158 2.993286 5.795369 2.416992 1.447469 13 C 4.023012 2.865488 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885197 2.438607 3.838771 15 C 3.721661 3.835014 5.633536 2.918722 5.023696 16 C 1.736111 4.167574 7.189665 2.963588 4.262293 17 C 1.717803 6.239769 9.565122 5.029757 5.927374 18 C 2.540270 6.274439 8.847243 4.135905 5.337407 19 C 8.191178 11.527692 12.412887 8.053954 9.164577 20 C 3.985440 7.569796 9.577519 4.821900 6.046030 21 C 4.698979 8.635137 10.919510 6.138325 7.032193 22 C 6.073635 9.869574 11.738879 7.028569 7.942676 23 C 6.757473 10.156301 11.350378 6.832466 7.988759 24 C 6.293039 9.274057 10.067104 5.681501 7.135778 25 C 4.977013 7.951058 9.107999 4.543395 6.112773 26 C 5.237055 2.371049 3.619214 2.352039 2.970226 27 C 6.417503 3.622820 2.345904 2.645218 3.585941 28 C 7.574554 4.074608 1.341414 4.031147 4.587903 29 C 7.795010 3.615845 2.347386 4.941261 5.063936 30 C 6.858598 2.344686 3.605920 4.790696 4.646128 31 C 5.538879 1.354749 4.061480 3.675623 3.636224 32 H 8.038711 6.894526 6.636411 4.725456 3.121263 33 H 6.754499 3.384337 4.815644 4.217497 2.135532 34 H 4.199116 4.773209 5.746700 0.972993 3.152408 35 H 2.829161 2.244248 6.199511 3.356499 4.130040 36 H 2.454820 7.142149 10.642653 6.093894 6.854131 37 H 4.420247 8.619917 11.417828 6.630112 7.275117 38 H 6.774908 10.722375 12.778830 8.048621 8.789998 39 H 7.120348 9.737228 9.938557 5.872226 7.469009 40 H 4.915376 7.350890 8.113842 3.694213 5.616643 41 H 6.586025 4.512588 2.588242 2.256095 3.703532 42 H 8.827694 4.507116 2.584710 5.983616 6.025976 43 H 7.277497 2.555260 4.507296 5.756748 5.379088 44 H 4.107087 2.295196 6.117092 3.357882 2.080395 45 H 3.526731 3.831805 6.739163 2.716423 2.043911 46 H 4.207730 4.675079 5.557542 2.569200 5.122015 47 H 3.480721 4.404620 6.602551 3.911529 5.938933 48 H 4.616662 3.535910 4.887650 3.292825 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445118 6.412519 0.000000 9 N 9.187335 11.286141 7.630624 0.000000 10 C 1.319266 1.359560 5.729240 9.974845 0.000000 11 C 2.202693 1.318435 5.644435 11.343527 2.086656 12 C 2.429665 3.600909 3.344636 10.006664 3.469312 13 C 3.282585 4.356161 2.974262 10.028020 4.252066 14 C 4.606272 5.853764 2.479594 10.053841 5.702871 15 C 5.699463 6.843742 3.168281 10.355960 6.710111 16 C 4.722619 6.413074 1.300666 8.886850 5.981884 17 C 6.062977 8.056217 2.307918 7.753811 7.380579 18 C 5.262740 7.371950 1.381134 6.861521 6.567236 19 C 8.257952 10.411327 6.490061 1.157518 9.128593 20 C 5.646159 7.875340 2.466388 5.387253 6.872078 21 C 6.556761 8.807326 3.730866 4.830888 7.746922 22 C 7.279037 9.533155 4.876361 3.507831 8.363896 23 C 7.197628 9.411609 5.083730 2.596176 8.185905 24 C 6.375847 8.542351 4.250996 3.510536 7.358354 25 C 5.544854 7.731859 2.869672 4.834194 6.657121 26 C 3.988882 4.265090 4.440785 11.390524 4.583997 27 C 4.333672 4.299250 5.228586 11.614026 4.653591 28 C 5.404159 4.840017 6.577392 12.945501 5.479034 29 C 6.098783 5.321195 7.231384 14.002411 6.168801 30 C 5.859194 5.289521 6.687667 13.825577 6.115605 31 C 4.871761 4.781371 5.350091 12.581150 5.372548 32 H 2.098721 2.151035 6.354874 9.693655 1.080432 33 H 3.230820 2.148826 6.125861 12.279312 3.148068 34 H 3.145733 4.894228 2.016436 8.195085 4.254645 35 H 5.106460 6.114419 3.321551 10.946518 6.145306 36 H 6.938810 8.956986 3.349986 7.703598 8.245721 37 H 6.922199 9.127476 4.066646 5.637191 8.139910 38 H 8.110599 10.349050 5.836237 3.483979 9.167640 39 H 6.634392 8.688240 4.894494 3.489082 7.492706 40 H 5.128741 7.204253 2.519701 5.651248 6.210637 41 H 4.121972 4.353693 4.999512 10.842405 4.442581 42 H 7.036543 6.029466 8.306983 15.014316 6.979258 43 H 6.656172 5.978968 7.432212 14.713283 6.893934 44 H 3.259955 3.978598 4.038750 10.910572 4.128325 45 H 2.506887 4.192597 2.724897 9.139372 3.744310 46 H 5.565098 6.844489 2.972843 9.620327 6.558383 47 H 6.612045 7.847647 3.467776 10.532183 7.686547 48 H 6.028848 6.828325 4.173119 11.315513 6.889986 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332644 1.550278 0.000000 14 C 4.757850 2.549513 1.560284 0.000000 15 C 5.823329 3.914570 2.549920 1.534528 0.000000 16 C 5.431434 2.956387 2.519683 1.506435 2.483362 17 C 7.213059 4.762400 4.813714 3.913962 4.678821 18 C 6.666185 4.352928 4.273116 3.670948 4.347261 19 C 10.383292 8.933413 8.947527 8.927207 9.260059 20 C 7.384681 5.330346 5.292966 4.938428 5.479199 21 C 8.370992 6.359978 6.527508 6.144262 6.769312 22 C 9.253991 7.440804 7.598710 7.344156 7.883431 23 C 9.254789 7.635169 7.637342 7.540662 7.923016 24 C 8.372403 6.804379 6.617737 6.603146 6.862488 25 C 7.391636 5.607100 5.360137 5.240019 5.551708 26 C 3.205169 2.505047 1.524031 2.531404 3.009776 27 C 3.568185 3.563118 2.535887 3.625759 3.681616 28 C 4.203050 4.693195 3.806574 4.771997 4.693536 29 C 4.523696 5.048763 4.346820 5.122780 5.147428 30 C 4.237494 4.365210 3.842853 4.415302 4.689000 31 C 3.584147 3.090220 2.554047 3.111838 3.649200 32 H 3.129567 4.454426 5.178353 6.606808 7.553479 33 H 1.081597 2.861584 3.525878 4.817423 5.837201 34 H 4.281848 2.622214 1.931532 2.536922 3.106727 35 H 4.895390 2.768317 2.165950 1.093334 2.160867 36 H 8.138441 5.720343 5.872007 4.950008 5.679408 37 H 8.606588 6.502817 6.806543 6.303106 7.046354 38 H 10.092294 8.299521 8.558209 8.276055 8.865645 39 H 8.626633 7.271524 6.969362 7.084829 7.205641 40 H 6.838724 5.127682 4.648736 4.614750 4.772538 41 H 3.859487 3.810867 2.736482 3.877215 3.825180 42 H 5.346914 6.093338 5.429672 6.175237 6.117891 43 H 4.902174 5.042143 4.687621 5.084947 5.405953 44 H 2.748658 1.091606 2.187454 2.818659 4.240886 45 H 3.314488 1.091668 2.179275 2.761072 4.184079 46 H 5.981096 4.192752 2.765395 2.163005 1.091741 47 H 6.787355 4.713555 3.502545 2.171211 1.092239 48 H 5.787577 4.240501 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595350 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026317 2.502250 3.721979 1.400483 22 C 5.972771 4.403667 3.774442 2.455360 2.420821 23 C 6.316135 5.196861 4.265375 1.438658 2.791083 24 C 5.538797 4.937613 3.764482 2.456426 2.420365 25 C 4.154520 3.757123 2.486618 3.724068 1.399826 26 C 3.861387 6.237266 5.764050 10.336352 6.786027 27 C 4.890336 7.259064 6.597026 10.623144 7.434022 28 C 6.140720 8.543340 7.946925 11.972659 8.815748 29 C 6.575365 8.973366 8.566075 12.990136 9.583938 30 C 5.852802 8.173537 7.947320 12.764376 9.096516 31 C 4.503731 6.807723 6.584545 11.501018 7.754052 32 H 6.771837 7.996003 7.091454 8.940719 7.186828 33 H 5.693863 7.604662 7.196162 11.288457 8.065648 34 H 2.522480 4.278921 3.262424 7.142194 3.856188 35 H 2.120273 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599952 2.934399 37 H 4.817353 2.737935 2.724185 4.589582 2.159709 38 H 6.862700 5.071779 4.650708 2.671082 3.405947 39 H 6.184732 5.877932 4.636271 2.673106 3.405342 40 H 3.772838 4.023317 2.683259 4.600322 2.149140 41 H 4.929960 7.191079 6.352625 9.895168 7.004767 42 H 7.641057 10.040344 9.644634 14.016560 10.657955 43 H 6.484415 8.709537 8.627259 13.634109 9.850250 44 H 3.351598 5.078079 4.946079 9.820985 6.065570 45 H 2.564224 3.917444 3.498397 8.054299 4.423331 46 H 2.756047 4.794581 4.179185 8.561095 5.074706 47 H 2.696663 4.495631 4.398066 9.428284 5.583274 48 H 3.437404 5.712073 5.401925 10.235680 6.524947 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789412 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043160 9.094181 9.062686 7.972190 6.755471 27 C 8.751702 9.673145 9.446136 8.242722 7.147623 28 C 10.133498 11.059484 10.815950 9.594861 8.519492 29 C 10.860033 11.885009 11.770829 10.608565 9.453303 30 C 10.304267 11.426025 11.472668 10.406431 9.166407 31 C 8.939907 10.082317 10.183431 9.165277 7.896532 32 H 7.977264 8.427360 8.140751 7.360394 6.849421 33 H 9.076981 10.046661 10.108111 9.211339 8.149025 34 H 5.175498 6.058437 5.889985 4.774814 3.598519 35 H 6.796185 8.068380 8.396181 7.547223 6.170881 36 H 2.926057 4.245387 5.259625 5.274993 4.279018 37 H 1.084880 2.136479 3.387538 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344024 9.150905 8.790044 7.531593 6.537549 42 H 11.939713 12.955283 12.815463 11.634122 10.498764 43 H 11.007167 12.180929 12.313813 11.297222 10.025331 44 H 7.008895 8.169818 8.492945 7.737003 6.502728 45 H 5.355572 6.449332 6.740526 6.029445 4.845752 46 H 6.432129 7.417496 7.287104 6.130085 4.898545 47 H 6.784377 7.936847 8.077412 7.109322 5.797382 48 H 7.829516 8.930534 8.921476 7.809952 6.527716 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555761 5.486418 6.282367 7.062404 7.116587 33 H 3.026026 3.484140 3.852080 3.854845 3.435921 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739864 4.020294 4.968302 5.018284 4.062165 36 H 7.288104 8.332774 9.610356 10.006589 9.160141 37 H 8.325690 9.172526 10.535556 11.145369 10.466043 38 H 10.066704 10.690398 12.076595 12.870367 12.364800 39 H 8.213297 8.302479 9.607640 10.716254 10.653861 40 H 5.948237 6.225173 7.577999 8.564214 8.370357 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734895 3.973920 4.898682 4.949043 4.018689 45 H 3.456499 4.470857 5.686998 6.109059 5.412057 46 H 3.350403 3.701929 4.812332 5.528519 5.299710 47 H 4.010670 4.736859 5.666155 6.000054 5.444448 48 H 2.669738 3.181401 3.947202 4.292498 3.923323 31 32 33 34 35 31 C 0.000000 32 H 6.411531 0.000000 33 H 2.987874 4.162497 0.000000 34 H 4.436404 4.881011 4.865410 0.000000 35 H 2.792147 7.124610 4.746484 3.537609 0.000000 36 H 7.798879 8.815354 8.533813 5.318132 5.198803 37 H 9.084034 8.440388 9.244446 5.702669 6.800872 38 H 11.008021 9.191798 10.887714 7.081055 8.937801 39 H 9.484296 7.399947 9.494004 5.053174 8.091926 40 H 7.156030 6.464261 7.559749 2.810618 5.629117 41 H 3.371464 5.128744 4.055793 3.180202 4.515088 42 H 3.388367 7.825345 4.616177 6.935453 6.025877 43 H 2.133800 7.914537 3.969324 6.558044 4.529356 44 H 2.787703 5.163009 2.714187 3.617900 2.592945 45 H 4.094694 4.590173 3.807008 2.510078 3.091221 46 H 4.293687 7.291114 6.156119 2.657900 3.062331 47 H 4.447392 8.528196 6.766045 3.933989 2.517887 48 H 3.119821 7.773023 5.643923 3.751419 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309970 0.000000 38 H 4.712104 2.466653 0.000000 39 H 6.289122 4.958116 4.298251 0.000000 40 H 4.746975 4.295629 4.958571 2.481847 0.000000 41 H 8.267798 8.877815 10.191178 7.486519 5.567720 42 H 11.068910 12.228505 13.944775 11.703281 9.590526 43 H 9.643802 11.082702 13.086131 11.599329 9.274031 44 H 5.965975 7.004305 8.971532 8.267268 6.075424 45 H 4.824969 5.459892 7.269908 6.604402 4.538231 46 H 5.807195 6.867847 8.445869 6.358111 4.011326 47 H 5.388603 6.974394 8.872165 7.525455 5.128681 48 H 6.710528 8.108407 9.923091 8.076549 5.683603 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945766 4.491576 0.000000 45 H 4.550928 7.164021 6.059299 1.779292 0.000000 46 H 3.530804 6.493105 6.136218 4.755738 4.369445 47 H 4.902373 6.922404 6.029082 4.927149 4.844576 48 H 3.520049 5.196628 4.635352 4.446890 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367502 0.0722976 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215187927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000006 -0.000013 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1375 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1107 588. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000121 -0.000004273 -0.000002148 2 9 -0.000001152 -0.000001859 -0.000000549 3 9 0.000001969 0.000004366 0.000001533 4 8 0.000000719 0.000001360 0.000000408 5 7 -0.000002928 0.000001267 0.000001242 6 7 -0.000002905 0.000001924 0.000002040 7 7 -0.000004370 0.000003212 0.000002779 8 7 0.000000732 -0.000001359 -0.000001048 9 7 0.000001212 0.000001532 0.000000390 10 6 -0.000003693 0.000003215 0.000002806 11 6 -0.000003284 0.000001892 0.000001941 12 6 -0.000002166 -0.000000516 0.000000398 13 6 -0.000000014 0.000000083 -0.000000072 14 6 0.000000884 -0.000001557 -0.000000959 15 6 0.000002920 -0.000001194 -0.000001504 16 6 0.000000506 -0.000002159 -0.000001380 17 6 0.000000056 -0.000003860 -0.000001977 18 6 0.000000388 -0.000002327 -0.000000981 19 6 0.000001004 0.000000985 0.000000061 20 6 0.000000643 -0.000001443 -0.000000960 21 6 -0.000000114 -0.000002241 -0.000001054 22 6 0.000000147 -0.000001511 -0.000000768 23 6 0.000000889 0.000000117 -0.000000242 24 6 0.000001611 0.000000889 0.000000087 25 6 0.000001439 0.000000144 -0.000000317 26 6 0.000000234 0.000000597 0.000000257 27 6 0.000000979 0.000002289 0.000000791 28 6 0.000001189 0.000002806 0.000001067 29 6 0.000000632 0.000001848 0.000000719 30 6 -0.000000257 0.000000279 0.000000197 31 6 -0.000000359 -0.000000337 0.000000065 32 1 -0.000004054 0.000004213 0.000003352 33 1 -0.000003458 0.000001268 0.000001843 34 1 0.000000706 0.000000819 0.000000250 35 1 0.000000346 -0.000002483 -0.000001308 36 1 -0.000000267 -0.000004871 -0.000002314 37 1 -0.000000907 -0.000003417 -0.000001422 38 1 -0.000000570 -0.000002057 -0.000000877 39 1 0.000002302 0.000002137 0.000000328 40 1 0.000002045 0.000000742 -0.000000295 41 1 0.000001515 0.000003056 0.000001015 42 1 0.000000729 0.000002367 0.000000931 43 1 -0.000000727 -0.000000535 -0.000000057 44 1 -0.000002581 -0.000001267 0.000000211 45 1 -0.000002129 -0.000000868 0.000000230 46 1 0.000003418 -0.000000203 -0.000001182 47 1 0.000003487 -0.000002294 -0.000002205 48 1 0.000003117 -0.000000775 -0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004871 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000067 Search for a local minimum. Step number 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 19 102 DE= -8.78D-11 DEPred=-4.21D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 -1 Eigenvalues --- 0.00128 0.00256 0.00315 0.00399 0.00684 Eigenvalues --- 0.00923 0.00999 0.01086 0.01340 0.01613 Eigenvalues --- 0.01684 0.01816 0.01921 0.02090 0.02104 Eigenvalues --- 0.02151 0.02160 0.02187 0.02196 0.02203 Eigenvalues --- 0.02211 0.02215 0.02232 0.02235 0.02242 Eigenvalues --- 0.02255 0.02265 0.02270 0.02297 0.02447 Eigenvalues --- 0.02486 0.02744 0.03274 0.03701 0.04560 Eigenvalues --- 0.04996 0.05081 0.05431 0.05555 0.05662 Eigenvalues --- 0.05683 0.05892 0.06526 0.06947 0.07162 Eigenvalues --- 0.08094 0.08257 0.08540 0.09550 0.12739 Eigenvalues --- 0.14780 0.15428 0.15856 0.15952 0.15977 Eigenvalues --- 0.15997 0.15999 0.16001 0.16005 0.16015 Eigenvalues --- 0.16019 0.16034 0.16157 0.16830 0.17514 Eigenvalues --- 0.18903 0.19811 0.21605 0.21951 0.22032 Eigenvalues --- 0.22780 0.22925 0.23302 0.23821 0.24193 Eigenvalues --- 0.24625 0.24654 0.24912 0.24950 0.24988 Eigenvalues --- 0.25087 0.25505 0.25951 0.26481 0.27897 Eigenvalues --- 0.29180 0.29485 0.29687 0.30650 0.31945 Eigenvalues --- 0.33217 0.33854 0.34346 0.34572 0.34616 Eigenvalues --- 0.34671 0.34734 0.35003 0.35394 0.35489 Eigenvalues --- 0.35508 0.35538 0.35560 0.35589 0.35695 Eigenvalues --- 0.35798 0.35899 0.36235 0.36394 0.37930 Eigenvalues --- 0.39088 0.39364 0.40394 0.42540 0.42578 Eigenvalues --- 0.43081 0.43682 0.45810 0.46088 0.46521 Eigenvalues --- 0.46913 0.47069 0.47244 0.47599 0.47834 Eigenvalues --- 0.48074 0.49528 0.50343 0.50775 0.52536 Eigenvalues --- 0.53178 0.54140 0.54471 0.56831 0.60049 Eigenvalues --- 0.64677 0.68036 1.29798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-8.59906123D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49807 0.50193 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 -0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 -0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 -0.00000 0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 0.00000 2.06295 R21 2.94851 0.00000 -0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 0.00000 2.58296 R30 2.04032 0.00000 -0.00000 0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 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-0.00032 D98 -3.13493 0.00000 -0.00000 0.00000 -0.00000 -3.13493 D99 3.13849 -0.00000 -0.00000 0.00000 -0.00000 3.13849 D100 0.00387 0.00000 -0.00000 0.00000 0.00000 0.00387 D101 -3.10764 0.00000 0.00000 0.00000 0.00000 -3.10764 D102 0.02451 0.00000 -0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 -0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 -0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D115 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 D116 3.13848 0.00000 0.00000 -0.00000 0.00000 3.13848 D117 -0.00019 0.00000 -0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.866054D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963325 7.934055 6.651656 2 9 0 -2.033490 10.791867 2.892926 3 9 0 2.330457 9.570835 -0.073261 4 8 0 1.107552 8.410849 4.416134 5 7 0 1.139963 11.152649 5.064382 6 7 0 2.168730 10.875957 5.890103 7 7 0 2.738476 12.508596 4.434584 8 7 0 -0.478877 7.355798 6.488329 9 7 0 3.706982 4.241602 12.056702 10 6 0 3.100252 11.713582 5.476445 11 6 0 1.500028 12.121431 4.200876 12 6 0 -0.086711 10.387085 5.130327 13 6 0 -0.047043 9.169789 4.171171 14 6 0 -1.327758 8.298324 4.357736 15 6 0 -1.293572 7.068898 3.440067 16 6 0 -1.457876 7.852548 5.790809 17 6 0 -2.195254 7.250190 8.027608 18 6 0 -0.874466 7.014132 7.766728 19 6 0 2.936060 4.713934 11.333909 20 6 0 0.108864 6.431820 8.698282 21 6 0 -0.140686 6.388326 10.075666 22 6 0 0.780901 5.823561 10.943001 23 6 0 1.975846 5.299513 10.436789 24 6 0 2.241247 5.346897 9.064411 25 6 0 1.310536 5.910725 8.204364 26 6 0 0.048643 9.668729 2.734309 27 6 0 1.163752 9.371504 1.952160 28 6 0 1.248252 9.869679 0.660849 29 6 0 0.260984 10.664938 0.101221 30 6 0 -0.856144 10.968300 0.872955 31 6 0 -0.940070 10.468410 2.161384 32 1 0 4.072552 11.757444 5.945532 33 1 0 0.833706 12.504663 3.439955 34 1 0 1.010907 8.011563 5.298147 35 1 0 -2.196958 8.913788 4.110604 36 1 0 -2.752072 7.042178 8.928951 37 1 0 -1.053334 6.815364 10.477758 38 1 0 0.587774 5.792859 12.009302 39 1 0 3.170448 4.940930 8.680793 40 1 0 1.505551 5.945903 7.138810 41 1 0 1.961121 8.762126 2.357495 42 1 0 0.371496 11.034062 -0.911214 43 1 0 -1.661413 11.585840 0.492817 44 1 0 -0.929939 11.037462 4.890372 45 1 0 -0.180559 10.044677 6.162649 46 1 0 -0.400321 6.477139 3.649403 47 1 0 -2.176634 6.447423 3.604257 48 1 0 -1.273941 7.375064 2.391702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812457 0.000000 3 F 8.713649 5.416014 0.000000 4 O 4.668719 4.225583 4.795386 0.000000 5 N 5.451216 3.862148 5.505887 2.817578 0.000000 6 N 5.964289 5.162247 6.106652 3.061934 1.347864 7 N 7.638872 5.300521 5.396071 4.410418 2.188717 8 N 2.556078 5.210596 7.473500 2.814940 4.366274 9 N 9.345679 12.642539 13.320343 9.083939 10.160940 10 C 7.241057 5.820604 5.998598 4.000395 2.080186 11 C 6.592569 3.995525 5.046127 3.737485 1.346784 12 C 4.075132 2.993286 5.795368 2.416991 1.447469 13 C 4.023002 2.865487 4.881450 1.403242 2.477608 14 C 2.840747 2.976824 5.885198 2.438608 3.838771 15 C 3.721676 3.835015 5.633538 2.918722 5.023696 16 C 1.736110 4.167571 7.189665 2.963588 4.262291 17 C 1.717803 6.239760 9.565120 5.029752 5.927358 18 C 2.540270 6.274438 8.847242 4.135904 5.337408 19 C 8.191179 11.527701 12.412887 8.053958 9.164605 20 C 3.985440 7.569799 9.577519 4.821902 6.046042 21 C 4.698979 8.635139 10.919506 6.138322 7.032197 22 C 6.073636 9.869578 11.738877 7.028568 7.942687 23 C 6.757473 10.156308 11.350379 6.832470 7.988784 24 C 6.293039 9.274066 10.067108 5.681510 7.135812 25 C 4.977013 7.951065 9.108003 4.543404 6.112803 26 C 5.237046 2.371049 3.619214 2.352039 2.970225 27 C 6.417498 3.622820 2.345904 2.645218 3.585941 28 C 7.574549 4.074608 1.341414 4.031147 4.587902 29 C 7.795004 3.615845 2.347386 4.941261 5.063934 30 C 6.858589 2.344686 3.605920 4.790696 4.646126 31 C 5.538868 1.354749 4.061480 3.675623 3.636223 32 H 8.038686 6.894526 6.636416 4.725461 3.121263 33 H 6.754475 3.384335 4.815629 4.217490 2.135532 34 H 4.199109 4.773210 5.746700 0.972994 3.152415 35 H 2.829159 2.244247 6.199510 3.356499 4.130041 36 H 2.454820 7.142137 10.642651 6.093889 6.854108 37 H 4.420248 8.619917 11.417822 6.630105 7.275110 38 H 6.774909 10.722379 12.778825 8.048618 8.790004 39 H 7.120348 9.737239 9.938564 5.872239 7.469053 40 H 4.915375 7.350898 8.113850 3.694229 5.616681 41 H 6.586022 4.512588 2.588242 2.256095 3.703531 42 H 8.827688 4.507116 2.584710 5.983616 6.025974 43 H 7.277487 2.555261 4.507296 5.756748 5.379087 44 H 4.107056 2.295198 6.117093 3.357882 2.080395 45 H 3.526704 3.831806 6.739161 2.716421 2.043910 46 H 4.207745 4.675081 5.557548 2.569201 5.122016 47 H 3.480747 4.404620 6.602553 3.911529 5.938934 48 H 4.616676 3.535913 4.887651 3.292823 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445134 6.412531 0.000000 9 N 9.187373 11.286181 7.630624 0.000000 10 C 1.319266 1.359560 5.729255 9.974888 0.000000 11 C 2.202693 1.318434 5.644446 11.343560 2.086656 12 C 2.429665 3.600910 3.344647 10.006685 3.469312 13 C 3.282588 4.356160 2.974267 10.028027 4.252069 14 C 4.606275 5.853764 2.479593 10.053839 5.702874 15 C 5.699466 6.843742 3.168271 10.355943 6.710113 16 C 4.722619 6.413072 1.300666 8.886850 5.981884 17 C 6.062959 8.056199 2.307917 7.753812 7.380562 18 C 5.262743 7.371952 1.381134 6.861521 6.567238 19 C 8.257987 10.411363 6.490061 1.157518 9.128632 20 C 5.646174 7.875353 2.466388 5.387253 6.872093 21 C 6.556765 8.807331 3.730866 4.830888 7.746926 22 C 7.279050 9.533168 4.876361 3.507831 8.363910 23 C 7.197658 9.411639 5.083730 2.596176 8.185939 24 C 6.375892 8.542392 4.250995 3.510536 7.358401 25 C 5.544892 7.731892 2.869672 4.834194 6.657160 26 C 3.988885 4.265089 4.440787 11.390530 4.583999 27 C 4.333677 4.299248 5.228587 11.614029 4.653595 28 C 5.404162 4.840013 6.577393 12.945504 5.479037 29 C 6.098785 5.321191 7.231386 14.002416 6.168803 30 C 5.859195 5.289519 6.687669 13.825584 6.115606 31 C 4.871763 4.781370 5.350093 12.581158 5.372549 32 H 2.098721 2.151035 6.354890 9.693705 1.080432 33 H 3.230820 2.148826 6.125869 12.279341 3.148068 34 H 3.145746 4.894235 2.016437 8.195090 4.254656 35 H 5.106463 6.114419 3.321552 10.946520 6.145308 36 H 6.938786 8.956962 3.349986 7.703599 8.245696 37 H 6.922188 9.127467 4.066647 5.637191 8.139899 38 H 8.110604 10.349057 5.836237 3.483979 9.167646 39 H 6.634450 8.688294 4.894493 3.489082 7.492769 40 H 5.128792 7.204296 2.519699 5.651248 6.210688 41 H 4.121978 4.353691 4.999513 10.842407 4.442585 42 H 7.036545 6.029462 8.306985 15.014321 6.979258 43 H 6.656173 5.978966 7.432214 14.713291 6.893934 44 H 3.259954 3.978599 4.038759 10.910593 4.128325 45 H 2.506884 4.192597 2.724910 9.139394 3.744308 46 H 5.565103 6.844490 2.972829 9.620304 6.558387 47 H 6.612049 7.847647 3.467764 10.532160 7.686549 48 H 6.028851 6.828324 4.173110 11.315494 6.889988 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332642 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823326 3.914570 2.549921 1.534528 0.000000 16 C 5.431431 2.956384 2.519682 1.506434 2.483363 17 C 7.213042 4.762384 4.813707 3.913962 4.678828 18 C 6.666186 4.352928 4.273116 3.670947 4.347257 19 C 10.383322 8.933432 8.947534 8.927205 9.260043 20 C 7.384692 5.330354 5.292969 4.938427 5.479190 21 C 8.370997 6.359981 6.527508 6.144262 6.769305 22 C 9.254003 7.440812 7.598712 7.344155 7.883421 23 C 9.254814 7.635186 7.637348 7.540660 7.923001 24 C 8.372436 6.804403 6.617747 6.603144 6.862469 25 C 7.391664 5.607121 5.360146 5.240017 5.551691 26 C 3.205165 2.505047 1.524031 2.531403 3.009777 27 C 3.568179 3.563118 2.535887 3.625759 3.681617 28 C 4.203043 4.693194 3.806573 4.771997 4.693539 29 C 4.523690 5.048762 4.346820 5.122780 5.147431 30 C 4.237489 4.365210 3.842852 4.415302 4.689003 31 C 3.584143 3.090219 2.554047 3.111838 3.649202 32 H 3.129567 4.454426 5.178357 6.606811 7.553483 33 H 1.081597 2.861584 3.525872 4.817420 5.837196 34 H 4.281852 2.622219 1.931533 2.536919 3.106720 35 H 4.895389 2.768318 2.165950 1.093334 2.160867 36 H 8.138419 5.720323 5.871999 4.950008 5.679417 37 H 8.606582 6.502812 6.806539 6.303106 7.046353 38 H 10.092301 8.299526 8.558209 8.276054 8.865637 39 H 8.626677 7.271553 6.969375 7.084827 7.205618 40 H 6.838760 5.127709 4.648749 4.614748 4.772516 41 H 3.859481 3.810867 2.736482 3.877215 3.825181 42 H 5.346908 6.093337 5.429671 6.175238 6.117894 43 H 4.902170 5.042143 4.687620 5.084947 5.405956 44 H 2.748661 1.091606 2.187454 2.818658 4.240886 45 H 3.314488 1.091668 2.179275 2.761073 4.184079 46 H 5.981094 4.192752 2.765396 2.163005 1.091741 47 H 6.787353 4.713555 3.502545 2.171211 1.092239 48 H 5.787574 4.240501 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595350 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026318 2.502250 3.721979 1.400483 22 C 5.972771 4.403667 3.774442 2.455360 2.420821 23 C 6.316135 5.196861 4.265375 1.438658 2.791083 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757123 2.486618 3.724069 1.399826 26 C 3.861386 6.237261 5.764049 10.336358 6.786029 27 C 4.890335 7.259061 6.597025 10.623147 7.434023 28 C 6.140719 8.543337 7.946924 11.972661 8.815748 29 C 6.575365 8.973362 8.566074 12.990141 9.583939 30 C 5.852801 8.173532 7.947320 12.764383 9.096518 31 C 4.503729 6.807717 6.584544 11.501025 7.754054 32 H 6.771837 7.995985 7.091457 8.940764 7.186844 33 H 5.693859 7.604647 7.196162 11.288484 8.065657 34 H 2.522477 4.278916 3.262422 7.142199 3.856189 35 H 2.120273 4.255641 4.327230 9.806262 5.702961 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737936 2.724185 4.589582 2.159709 38 H 6.862700 5.071779 4.650708 2.671082 3.405947 39 H 6.184732 5.877932 4.636271 2.673106 3.405342 40 H 3.772837 4.023317 2.683258 4.600322 2.149140 41 H 4.929961 7.191077 6.352625 9.895169 7.004767 42 H 7.641056 10.040340 9.644633 14.016564 10.657956 43 H 6.484413 8.709531 8.627258 13.634117 9.850252 44 H 3.351593 5.078060 4.946078 9.821004 6.065577 45 H 2.564222 3.917426 3.498397 8.054320 4.423340 46 H 2.756046 4.794588 4.179180 8.561073 5.074693 47 H 2.696664 4.495644 4.398063 9.428263 5.583264 48 H 3.437404 5.712079 5.401922 10.235663 6.524938 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043159 9.094182 9.062691 7.972198 6.755478 27 C 8.751700 9.673143 9.446139 8.242728 7.147628 28 C 10.133496 11.059482 10.815952 9.594866 8.519497 29 C 10.860031 11.885009 11.770832 10.608571 9.453308 30 C 10.304267 11.426027 11.472673 10.406438 9.166413 31 C 8.939907 10.082319 10.183437 9.165285 7.896539 32 H 7.977268 8.427374 8.140788 7.360448 6.849465 33 H 9.076986 10.046672 10.108133 9.211367 8.149048 34 H 5.175495 6.058436 5.889989 4.774823 3.598528 35 H 6.796188 8.068382 8.396183 7.547223 6.170881 36 H 2.926058 4.245388 5.259626 5.274994 4.279018 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344020 9.150902 8.790045 7.531599 6.537555 42 H 11.939712 12.955283 12.815466 11.634127 10.498769 43 H 11.007168 12.180932 12.313819 11.297230 10.025337 44 H 7.008898 8.169826 8.492961 7.737025 6.502746 45 H 5.355576 6.449341 6.740544 6.029470 4.845774 46 H 6.432119 7.417481 7.287083 6.130061 4.898523 47 H 6.784372 7.936837 8.077393 7.109297 5.797360 48 H 7.829509 8.930524 8.921461 7.809933 6.527699 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555765 5.486424 6.282372 7.062407 7.116589 33 H 3.026017 3.484128 3.852066 3.854833 3.435912 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739863 4.020293 4.968301 5.018283 4.062164 36 H 7.288097 8.332769 9.610352 10.006583 9.160134 37 H 8.325686 9.172521 10.535551 11.145365 10.466040 38 H 10.066704 10.690395 12.076592 12.870366 12.364801 39 H 8.213307 8.302488 9.607648 10.716263 10.653870 40 H 5.948247 6.225183 7.578008 8.564221 8.370365 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734897 3.973921 4.898684 4.949045 4.018690 45 H 3.456499 4.470856 5.686997 6.109058 5.412057 46 H 3.350406 3.701933 4.812337 5.528524 5.299714 47 H 4.010671 4.736861 5.666157 6.000056 5.444450 48 H 2.669739 3.181401 3.947204 4.292501 3.923326 31 32 33 34 35 31 C 0.000000 32 H 6.411533 0.000000 33 H 2.987867 4.162497 0.000000 34 H 4.436404 4.881024 4.865410 0.000000 35 H 2.792146 7.124612 4.746481 3.537607 0.000000 36 H 7.798870 8.815328 8.533793 5.318126 5.198802 37 H 9.084032 8.440375 9.244442 5.702662 6.800875 38 H 11.008022 9.191803 10.887722 7.081052 8.937804 39 H 9.484306 7.400020 9.494040 5.053187 8.091926 40 H 7.156039 6.464318 7.559777 2.810634 5.629115 41 H 3.371464 5.128751 4.055782 3.180201 4.515088 42 H 3.388367 7.825348 4.616165 6.935453 6.025876 43 H 2.133800 7.914538 3.969317 6.558044 4.529355 44 H 2.787705 5.163009 2.714192 3.617904 2.592945 45 H 4.094695 4.590170 3.807010 2.510081 3.091224 46 H 4.293690 7.291120 6.156114 2.657891 3.062331 47 H 4.447393 8.528201 6.766040 3.933982 2.517887 48 H 3.119824 7.773027 5.643916 3.751411 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309970 0.000000 38 H 4.712105 2.466653 0.000000 39 H 6.289123 4.958116 4.298251 0.000000 40 H 4.746975 4.295629 4.958571 2.481847 0.000000 41 H 8.267795 8.877809 10.191173 7.486528 5.567731 42 H 11.068905 12.228501 13.944774 11.703289 9.590533 43 H 9.643794 11.082701 13.086134 11.599339 9.274038 44 H 5.965951 7.004300 8.971536 8.267295 6.075447 45 H 4.824946 5.459887 7.269913 6.604432 4.538260 46 H 5.807205 6.867842 8.445856 6.358082 4.011299 47 H 5.388620 6.974396 8.872157 7.525424 5.128652 48 H 6.710537 8.108405 9.923083 8.076526 5.683583 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466638 5.945768 4.491577 0.000000 45 H 4.550926 7.164021 6.059300 1.779292 0.000000 46 H 3.530808 6.493110 6.136222 4.755739 4.369443 47 H 4.902375 6.922406 6.029083 4.927149 4.844576 48 H 3.520048 5.196631 4.635356 4.446892 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367505 0.0722974 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1214295938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000020 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000134 -0.000004352 -0.000002092 2 9 -0.000001182 -0.000001822 -0.000000526 3 9 0.000001965 0.000004342 0.000001537 4 8 0.000000748 0.000001267 0.000000446 5 7 -0.000002836 0.000000941 0.000001614 6 7 -0.000003084 0.000002135 0.000001796 7 7 -0.000003839 0.000003230 0.000002914 8 7 0.000000832 -0.000001257 -0.000000832 9 7 0.000001211 0.000001581 0.000000388 10 6 -0.000003790 0.000003191 0.000002739 11 6 -0.000003609 0.000001733 0.000002007 12 6 -0.000001884 -0.000000257 0.000000426 13 6 -0.000000050 -0.000000081 -0.000000008 14 6 0.000000919 -0.000001492 -0.000001092 15 6 0.000002849 -0.000001182 -0.000001471 16 6 0.000000777 -0.000002287 -0.000001170 17 6 -0.000000008 -0.000003959 -0.000001910 18 6 0.000000443 -0.000002193 -0.000001426 19 6 0.000001078 0.000000899 0.000000114 20 6 0.000000559 -0.000001453 -0.000000857 21 6 -0.000000184 -0.000002236 -0.000001027 22 6 -0.000000038 -0.000001484 -0.000000713 23 6 0.000000931 0.000000109 -0.000000209 24 6 0.000001687 0.000000949 -0.000000074 25 6 0.000001483 0.000000150 -0.000000428 26 6 0.000000218 0.000000666 0.000000221 27 6 0.000001019 0.000002238 0.000000816 28 6 0.000001217 0.000002827 0.000000969 29 6 0.000000576 0.000001868 0.000000749 30 6 -0.000000234 0.000000282 0.000000220 31 6 -0.000000376 -0.000000299 -0.000000080 32 1 -0.000004091 0.000004205 0.000003323 33 1 -0.000003573 0.000001388 0.000001654 34 1 0.000000668 0.000000855 0.000000202 35 1 0.000000323 -0.000002461 -0.000001321 36 1 -0.000000275 -0.000004896 -0.000002326 37 1 -0.000000897 -0.000003478 -0.000001440 38 1 -0.000000589 -0.000002104 -0.000000848 39 1 0.000002351 0.000002181 0.000000336 40 1 0.000002063 0.000000782 -0.000000245 41 1 0.000001511 0.000003027 0.000001019 42 1 0.000000737 0.000002367 0.000000927 43 1 -0.000000715 -0.000000530 -0.000000038 44 1 -0.000002660 -0.000001273 0.000000180 45 1 -0.000002209 -0.000000888 0.000000247 46 1 0.000003461 -0.000000203 -0.000001153 47 1 0.000003515 -0.000002266 -0.000002204 48 1 0.000003116 -0.000000762 -0.000001351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004896 RMS 0.000001852 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 0.000000054 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 19 103 DE= 1.91D-11 DEPred=-1.87D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00197 0.00278 0.00363 0.00408 0.00689 Eigenvalues --- 0.00943 0.01002 0.01111 0.01368 0.01611 Eigenvalues --- 0.01668 0.01816 0.01910 0.02088 0.02103 Eigenvalues --- 0.02151 0.02160 0.02187 0.02195 0.02203 Eigenvalues --- 0.02211 0.02216 0.02230 0.02234 0.02241 Eigenvalues --- 0.02255 0.02266 0.02270 0.02298 0.02437 Eigenvalues --- 0.02486 0.02715 0.03258 0.03745 0.04526 Eigenvalues --- 0.04986 0.05044 0.05427 0.05562 0.05668 Eigenvalues --- 0.05720 0.05912 0.06511 0.06865 0.07467 Eigenvalues --- 0.08035 0.08254 0.08563 0.09497 0.12711 Eigenvalues --- 0.15065 0.15371 0.15863 0.15938 0.15976 Eigenvalues --- 0.15998 0.15999 0.16001 0.16005 0.16015 Eigenvalues --- 0.16017 0.16026 0.16133 0.16800 0.17529 Eigenvalues --- 0.18923 0.19843 0.21673 0.21952 0.22031 Eigenvalues --- 0.22865 0.22926 0.23267 0.23829 0.24134 Eigenvalues --- 0.24622 0.24662 0.24777 0.24952 0.24987 Eigenvalues --- 0.25087 0.25471 0.25935 0.26297 0.27692 Eigenvalues --- 0.29176 0.29465 0.29696 0.30632 0.31532 Eigenvalues --- 0.33242 0.33726 0.34113 0.34546 0.34569 Eigenvalues --- 0.34668 0.34719 0.35011 0.35395 0.35487 Eigenvalues --- 0.35505 0.35531 0.35548 0.35590 0.35697 Eigenvalues --- 0.35804 0.35892 0.36164 0.36386 0.37882 Eigenvalues --- 0.38698 0.39229 0.40268 0.42526 0.42603 Eigenvalues --- 0.43035 0.43704 0.45809 0.46028 0.46512 Eigenvalues --- 0.46888 0.47073 0.47213 0.47487 0.47814 Eigenvalues --- 0.48082 0.48706 0.50279 0.50611 0.52736 Eigenvalues --- 0.53097 0.54001 0.54382 0.56821 0.60125 Eigenvalues --- 0.64661 0.68771 1.29748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-6.79271354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96907357D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85650 0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 -0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 0.00000 0.00000 2.10562 A52 2.09693 -0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 -0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 -0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 -0.00000 0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A81 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A83 2.14873 0.00000 0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D2 3.12151 -0.00000 0.00000 -0.00001 -0.00001 3.12150 D3 0.00742 0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 0.00000 0.00000 -0.00000 -0.00000 -3.11002 D5 1.18029 0.00000 0.00000 -0.00001 -0.00001 1.18027 D6 -0.94343 -0.00000 0.00000 -0.00001 -0.00001 -0.94345 D7 -3.03977 0.00000 0.00000 -0.00002 -0.00002 -3.03979 D8 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D9 3.08010 -0.00000 0.00000 -0.00000 -0.00000 3.08010 D10 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.210503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963355 7.933974 6.651629 2 9 0 -2.033481 10.791898 2.892944 3 9 0 2.330431 9.570820 -0.073275 4 8 0 1.107537 8.410826 4.416119 5 7 0 1.139992 11.152615 5.064392 6 7 0 2.168751 10.875903 5.890117 7 7 0 2.738534 12.508532 4.434602 8 7 0 -0.478883 7.355813 6.488329 9 7 0 3.707016 4.241709 12.056725 10 6 0 3.100290 11.713510 5.476463 11 6 0 1.500079 12.121391 4.200888 12 6 0 -0.086696 10.387073 5.130332 13 6 0 -0.047050 9.169783 4.171168 14 6 0 -1.327775 8.298334 4.357734 15 6 0 -1.293617 7.068918 3.440049 16 6 0 -1.457889 7.852539 5.790802 17 6 0 -2.195278 7.250115 8.027580 18 6 0 -0.874478 7.014112 7.766717 19 6 0 2.936086 4.714018 11.333927 20 6 0 0.108861 6.431825 8.698278 21 6 0 -0.140713 6.388293 10.075655 22 6 0 0.780883 5.823553 10.942998 23 6 0 1.975862 5.299570 10.436799 24 6 0 2.241287 5.346993 9.064427 25 6 0 1.310567 5.910794 8.204373 26 6 0 0.048634 9.668730 2.734308 27 6 0 1.163734 9.371493 1.952151 28 6 0 1.248235 9.869676 0.660843 29 6 0 0.260976 10.664953 0.101226 30 6 0 -0.856144 10.968327 0.872968 31 6 0 -0.940070 10.468430 2.161395 32 1 0 4.072589 11.757353 5.945554 33 1 0 0.833767 12.504636 3.439965 34 1 0 1.010896 8.011549 5.298136 35 1 0 -2.196969 8.913813 4.110619 36 1 0 -2.752102 7.042071 8.928912 37 1 0 -1.053388 6.815280 10.477739 38 1 0 0.587737 5.792821 12.009294 39 1 0 3.170514 4.941076 8.680818 40 1 0 1.505601 5.946002 7.138824 41 1 0 1.961096 8.762100 2.357477 42 1 0 0.371487 11.034082 -0.911208 43 1 0 -1.661406 11.585882 0.492838 44 1 0 -0.929913 11.037467 4.890382 45 1 0 -0.180549 10.044660 6.162651 46 1 0 -0.400369 6.477147 3.649364 47 1 0 -2.176682 6.447451 3.604245 48 1 0 -1.273999 7.375098 2.391688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812494 0.000000 3 F 8.713654 5.416015 0.000000 4 O 4.668731 4.225583 4.795385 0.000000 5 N 5.451278 3.862154 5.505892 2.817573 0.000000 6 N 5.964340 5.162252 6.106671 3.061935 1.347863 7 N 7.638935 5.300534 5.396078 4.410407 2.188717 8 N 2.556078 5.210589 7.473496 2.814930 4.366241 9 N 9.345680 12.642514 13.320335 9.083925 10.160855 10 C 7.241112 5.820614 5.998617 4.000389 2.080186 11 C 6.592635 3.995537 5.046125 3.737473 1.346784 12 C 4.075194 2.993285 5.795369 2.416991 1.447469 13 C 4.023026 2.865487 4.881449 1.403242 2.477608 14 C 2.840745 2.976826 5.885196 2.438608 3.838771 15 C 3.721638 3.835009 5.633532 2.918727 5.023696 16 C 1.736111 4.167579 7.189663 2.963587 4.262295 17 C 1.717803 6.239783 9.565123 5.029760 5.927396 18 C 2.540271 6.274442 8.847241 4.135904 5.337402 19 C 8.191179 11.527679 12.412880 8.053946 9.164526 20 C 3.985440 7.569793 9.577516 4.821896 6.046009 21 C 4.698978 8.635140 10.919516 6.138332 7.032193 22 C 6.073635 9.869572 11.738884 7.028573 7.942662 23 C 6.757474 10.156290 11.350372 6.832458 7.988715 24 C 6.293041 9.274041 10.067088 5.681482 7.135712 25 C 4.977015 7.951044 9.107984 4.543374 6.112713 26 C 5.237066 2.371049 3.619214 2.352039 2.970230 27 C 6.417508 3.622820 2.345904 2.645218 3.585945 28 C 7.574559 4.074608 1.341414 4.031146 4.587908 29 C 7.795019 3.615845 2.347386 4.941261 5.063941 30 C 6.858612 2.344686 3.605920 4.790696 4.646133 31 C 5.538894 1.354749 4.061481 3.675623 3.636229 32 H 8.038736 6.894536 6.636441 4.725457 3.121263 33 H 6.754544 3.384348 4.815613 4.217476 2.135532 34 H 4.199122 4.773208 5.746700 0.972994 3.152396 35 H 2.829163 2.244251 6.199514 3.356499 4.130039 36 H 2.454820 7.142165 10.642654 6.093899 6.854158 37 H 4.420245 8.619929 11.417843 6.630128 7.275144 38 H 6.774907 10.722377 12.778839 8.048630 8.789997 39 H 7.120350 9.737205 9.938532 5.872197 7.468921 40 H 4.915380 7.350871 8.113817 3.694176 5.616561 41 H 6.586027 4.512588 2.588241 2.256095 3.703534 42 H 8.827703 4.507116 2.584710 5.983615 6.025981 43 H 7.277513 2.555261 4.507296 5.756749 5.379094 44 H 4.107133 2.295196 6.117090 3.357882 2.080396 45 H 3.526769 3.831802 6.739163 2.716422 2.043910 46 H 4.207711 4.675072 5.557528 2.569203 5.122013 47 H 3.480683 4.404620 6.602549 3.911531 5.938933 48 H 4.616640 3.535900 4.887652 3.292836 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445093 6.412494 0.000000 9 N 9.187266 11.286058 7.630625 0.000000 10 C 1.319266 1.359560 5.729212 9.974757 0.000000 11 C 2.202693 1.318435 5.644414 11.343463 2.086656 12 C 2.429664 3.600910 3.344623 10.006632 3.469312 13 C 3.282591 4.356159 2.974256 10.028008 4.252070 14 C 4.606273 5.853763 2.479596 10.053845 5.702871 15 C 5.699469 6.843740 3.168297 10.355991 6.710114 16 C 4.722616 6.413074 1.300666 8.886852 5.981881 17 C 6.062989 8.056236 2.307917 7.753812 7.380592 18 C 5.262728 7.371940 1.381135 6.861521 6.567221 19 C 8.257887 10.411251 6.490062 1.157518 9.128512 20 C 5.646126 7.875309 2.466389 5.387253 6.872041 21 C 6.556752 8.807320 3.730867 4.830888 7.746910 22 C 7.279013 9.533130 4.876363 3.507831 8.363866 23 C 7.197570 9.411545 5.083731 2.596176 8.185836 24 C 6.375763 8.542259 4.250996 3.510536 7.358255 25 C 5.544778 7.731779 2.869672 4.834194 6.657035 26 C 3.988895 4.265094 4.440780 11.390513 4.584009 27 C 4.333691 4.299252 5.228581 11.614017 4.653608 28 C 5.404179 4.840022 6.577388 12.945492 5.479054 29 C 6.098800 5.321205 7.231381 14.002401 6.168821 30 C 5.859207 5.289534 6.687664 13.825565 6.115622 31 C 4.871772 4.781382 5.350087 12.581138 5.372561 32 H 2.098721 2.151035 6.354845 9.693552 1.080432 33 H 3.230820 2.148826 6.125842 12.279254 3.148068 34 H 3.145726 4.894210 2.016429 8.195077 4.254632 35 H 5.106458 6.114422 3.321549 10.946516 6.145306 36 H 6.938828 8.957014 3.349986 7.703600 8.245741 37 H 6.922219 9.127502 4.066648 5.637191 8.139930 38 H 8.110589 10.349042 5.836239 3.483978 9.167626 39 H 6.634283 8.688116 4.894493 3.489083 7.492576 40 H 5.128641 7.204148 2.519700 5.651248 6.210526 41 H 4.121993 4.353689 4.999507 10.842398 4.442596 42 H 7.036561 6.029477 8.306981 15.014306 6.979279 43 H 6.656184 5.978984 7.432210 14.713270 6.893950 44 H 3.259952 3.978601 4.038742 10.910542 4.128325 45 H 2.506880 4.192596 2.724879 9.139339 3.744305 46 H 5.565105 6.844480 2.972867 9.620370 6.558384 47 H 6.612048 7.847646 3.467792 10.532219 7.686548 48 H 6.028861 6.828328 4.173134 11.315547 6.889997 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332639 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823323 3.914571 2.549921 1.534528 0.000000 16 C 5.431436 2.956392 2.519685 1.506435 2.483362 17 C 7.213083 4.762423 4.813722 3.913961 4.678811 18 C 6.666180 4.352930 4.273117 3.670949 4.347268 19 C 10.383233 8.933384 8.947516 8.927210 9.260088 20 C 7.384658 5.330335 5.292962 4.938430 5.479215 21 C 8.370992 6.359983 6.527513 6.144265 6.769321 22 C 9.253975 7.440800 7.598711 7.344159 7.883446 23 C 9.254739 7.635144 7.637333 7.540665 7.923042 24 C 8.372328 6.804339 6.617719 6.603149 6.862522 25 C 7.391571 5.607062 5.360119 5.240021 5.551739 26 C 3.205167 2.505047 1.524031 2.531403 3.009773 27 C 3.568177 3.563118 2.535887 3.625758 3.681612 28 C 4.203043 4.693195 3.806573 4.771997 4.693532 29 C 4.523696 5.048762 4.346820 5.122780 5.147423 30 C 4.237499 4.365209 3.842853 4.415302 4.688995 31 C 3.584152 3.090219 2.554047 3.111839 3.649196 32 H 3.129567 4.454426 5.178358 6.606808 7.553485 33 H 1.081597 2.861584 3.525867 4.817420 5.837190 34 H 4.281829 2.622210 1.931532 2.536924 3.106737 35 H 4.895393 2.768314 2.165949 1.093334 2.160867 36 H 8.138473 5.720371 5.872018 4.950007 5.679394 37 H 8.606617 6.502842 6.806558 6.303110 7.046355 38 H 10.092292 8.299526 8.558215 8.276058 8.865657 39 H 8.626532 7.271469 6.969335 7.084831 7.205681 40 H 6.838635 5.127628 4.648707 4.614753 4.772577 41 H 3.859474 3.810868 2.736482 3.877213 3.825178 42 H 5.346914 6.093337 5.429671 6.175238 6.117886 43 H 4.902182 5.042142 4.687621 5.084949 5.405948 44 H 2.748664 1.091605 2.187455 2.818663 4.240888 45 H 3.314489 1.091668 2.179274 2.761070 4.184079 46 H 5.981084 4.192753 2.765393 2.163005 1.091741 47 H 6.787353 4.713556 3.502546 2.171211 1.092239 48 H 5.787574 4.240501 2.809421 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538798 4.937615 3.764483 2.456426 2.420365 25 C 4.154521 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237273 5.764050 10.336343 6.786024 27 C 4.890334 7.259067 6.597025 10.623136 7.434019 28 C 6.140719 8.543343 7.946925 11.972651 8.815745 29 C 6.575366 8.973371 8.566076 12.990127 9.583935 30 C 5.852805 8.173546 7.947322 12.764366 9.096514 31 C 4.503734 6.807733 6.584547 11.501007 7.754049 32 H 6.771832 7.996011 7.091435 8.940624 7.186785 33 H 5.693867 7.604690 7.196162 11.288405 8.065629 34 H 2.522479 4.278924 3.262423 7.142186 3.856184 35 H 2.120273 4.255641 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817354 2.737932 2.724185 4.589581 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184733 5.877934 4.636272 2.673106 3.405342 40 H 3.772840 4.023321 2.683260 4.600321 2.149140 41 H 4.929957 7.191079 6.352623 9.895161 7.004763 42 H 7.641058 10.040350 9.644634 14.016550 10.657953 43 H 6.484419 8.709548 8.627262 13.634098 9.850248 44 H 3.351609 5.078109 4.946086 9.820958 6.065564 45 H 2.564227 3.917470 3.498398 8.054268 4.423317 46 H 2.756049 4.794576 4.179199 8.561136 5.074731 47 H 2.696659 4.495610 4.398069 9.428317 5.583289 48 H 3.437404 5.712063 5.401932 10.235712 6.524963 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043165 9.094183 9.062678 7.972173 6.755455 27 C 8.751708 9.673148 9.446129 8.242706 7.147606 28 C 10.133504 11.059487 10.815943 9.594845 8.519476 29 C 10.860038 11.885011 11.770821 10.608549 9.453288 30 C 10.304271 11.426026 11.472660 10.406415 9.166394 31 C 8.939911 10.082317 10.183422 9.165261 7.896518 32 H 7.977246 8.427322 8.140670 7.360282 6.849327 33 H 9.076985 10.046650 10.108068 9.211273 8.148968 34 H 5.175505 6.058440 5.889978 4.774795 3.598497 35 H 6.796183 8.068377 8.396179 7.547221 6.170879 36 H 2.926055 4.245386 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150391 1.084083 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083824 41 H 8.344030 9.150909 8.790038 7.531576 6.537532 42 H 11.939718 12.955285 12.815456 11.634106 10.498751 43 H 11.007171 12.180930 12.313805 11.297207 10.025318 44 H 7.008903 8.169815 8.492922 7.736967 6.502697 45 H 5.355577 6.449326 6.740499 6.029400 4.845709 46 H 6.432149 7.417522 7.287141 6.130131 4.898588 47 H 6.784381 7.936859 8.077440 7.109363 5.797420 48 H 7.829526 8.930551 8.921504 7.809987 6.527747 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555777 5.486440 6.282394 7.062429 7.116607 33 H 3.026011 3.484114 3.852054 3.854828 3.435915 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020296 4.968305 5.018288 4.062170 36 H 7.288112 8.332777 9.610360 10.006596 9.160152 37 H 8.325704 9.172541 10.535571 11.145383 10.466056 38 H 10.066711 10.690406 12.076603 12.870374 12.364805 39 H 8.213272 8.302453 9.607615 10.716230 10.653837 40 H 5.948211 6.225146 7.577974 8.564191 8.370337 41 H 2.149766 1.082329 2.147898 3.406160 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734895 3.973919 4.898681 4.949041 4.018686 45 H 3.456499 4.470857 5.686998 6.109058 5.412055 46 H 3.350393 3.701917 4.812318 5.528506 5.299698 47 H 4.010669 4.736858 5.666154 6.000053 5.444448 48 H 2.669737 3.181403 3.947202 4.292494 3.923316 31 32 33 34 35 31 C 0.000000 32 H 6.411547 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.881000 4.865389 0.000000 35 H 2.792150 7.124610 4.746487 3.537608 0.000000 36 H 7.798890 8.815368 8.533851 5.318136 5.198802 37 H 9.084048 8.440404 9.244479 5.702684 6.800870 38 H 11.008026 9.191777 10.887717 7.081063 8.937799 39 H 9.484272 7.399800 9.493912 5.053147 8.091924 40 H 7.156009 6.464141 7.559669 2.810578 5.629117 41 H 3.371465 5.128765 4.055764 3.180202 4.515089 42 H 3.388367 7.825373 4.616160 6.935453 6.025881 43 H 2.133801 7.914557 3.969326 6.558044 4.529361 44 H 2.787702 5.163008 2.714196 3.617898 2.592946 45 H 4.094693 4.590167 3.807012 2.510073 3.091214 46 H 4.293677 7.291118 6.156099 2.657914 3.062331 47 H 4.447392 8.528199 6.766039 3.933995 2.517890 48 H 3.119814 7.773038 5.643910 3.751434 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309962 0.000000 38 H 4.712101 2.466652 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877830 10.191187 7.486492 5.567689 42 H 11.068917 12.228518 13.944782 11.703258 9.590505 43 H 9.643816 11.082715 13.086136 11.599306 9.274012 44 H 5.966011 7.004332 8.971537 8.267218 6.075380 45 H 4.825000 5.459919 7.269912 6.604344 4.538173 46 H 5.807186 6.867858 8.445892 6.358164 4.011379 47 H 5.388577 6.974382 8.872170 7.525508 5.128733 48 H 6.710514 8.108409 9.923105 8.076591 5.683642 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945764 4.491574 0.000000 45 H 4.550929 7.164020 6.059297 1.779293 0.000000 46 H 3.530793 6.493091 6.136207 4.755740 4.369448 47 H 4.902371 6.922403 6.029082 4.927153 4.844575 48 H 3.520055 5.196624 4.635344 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367496 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218530341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000041 -0.000024 0.000023 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2399 616. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3107 1499. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000105 -0.000004231 -0.000002116 2 9 -0.000001199 -0.000001856 -0.000000506 3 9 0.000001976 0.000004358 0.000001525 4 8 0.000000731 0.000001140 0.000000479 5 7 -0.000003018 0.000001317 0.000001352 6 7 -0.000002865 0.000001893 0.000001925 7 7 -0.000004165 0.000003199 0.000002822 8 7 0.000000800 -0.000001447 -0.000000831 9 7 0.000001208 0.000001519 0.000000387 10 6 -0.000003695 0.000003254 0.000002830 11 6 -0.000003671 0.000001645 0.000001912 12 6 -0.000001863 -0.000000454 0.000000443 13 6 -0.000000091 0.000000110 0.000000202 14 6 0.000001079 -0.000001546 -0.000001060 15 6 0.000002829 -0.000001170 -0.000001472 16 6 0.000000415 -0.000002179 -0.000001211 17 6 -0.000000003 -0.000003917 -0.000001801 18 6 0.000000470 -0.000002195 -0.000001419 19 6 0.000001047 0.000000976 0.000000065 20 6 0.000000524 -0.000001430 -0.000000850 21 6 -0.000000164 -0.000002203 -0.000001046 22 6 -0.000000027 -0.000001465 -0.000000741 23 6 0.000000943 0.000000077 -0.000000114 24 6 0.000001540 0.000000995 -0.000000197 25 6 0.000001608 0.000000050 -0.000000402 26 6 0.000000291 0.000000709 0.000000175 27 6 0.000001084 0.000002214 0.000000801 28 6 0.000001122 0.000002841 0.000001006 29 6 0.000000612 0.000001876 0.000000696 30 6 -0.000000188 0.000000246 0.000000225 31 6 -0.000000363 -0.000000311 -0.000000101 32 1 -0.000004043 0.000004221 0.000003374 33 1 -0.000003415 0.000001349 0.000001770 34 1 0.000000725 0.000000921 0.000000115 35 1 0.000000286 -0.000002500 -0.000001344 36 1 -0.000000259 -0.000004923 -0.000002301 37 1 -0.000000900 -0.000003432 -0.000001417 38 1 -0.000000588 -0.000002079 -0.000000833 39 1 0.000002366 0.000002131 0.000000330 40 1 0.000002047 0.000000766 -0.000000250 41 1 0.000001484 0.000003073 0.000001030 42 1 0.000000739 0.000002354 0.000000948 43 1 -0.000000758 -0.000000538 -0.000000023 44 1 -0.000002608 -0.000001313 0.000000140 45 1 -0.000002282 -0.000000801 0.000000262 46 1 0.000003464 -0.000000187 -0.000001167 47 1 0.000003519 -0.000002259 -0.000002218 48 1 0.000003151 -0.000000797 -0.000001394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004923 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000050 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 19 104 DE= 2.14D-11 DEPred=-3.21D-11 R=-6.66D-01 Trust test=-6.66D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00164 0.00254 0.00351 0.00404 0.00689 Eigenvalues --- 0.00953 0.00997 0.01029 0.01342 0.01613 Eigenvalues --- 0.01698 0.01816 0.01919 0.02091 0.02104 Eigenvalues --- 0.02151 0.02160 0.02187 0.02195 0.02203 Eigenvalues --- 0.02211 0.02216 0.02232 0.02235 0.02242 Eigenvalues --- 0.02253 0.02266 0.02269 0.02298 0.02443 Eigenvalues --- 0.02486 0.02749 0.03283 0.03734 0.04550 Eigenvalues --- 0.04992 0.05061 0.05432 0.05557 0.05668 Eigenvalues --- 0.05707 0.05885 0.06535 0.06944 0.07339 Eigenvalues --- 0.08042 0.08257 0.08549 0.09521 0.12708 Eigenvalues --- 0.14848 0.15418 0.15858 0.15937 0.15976 Eigenvalues --- 0.15997 0.15999 0.16001 0.16004 0.16015 Eigenvalues --- 0.16018 0.16025 0.16145 0.16821 0.17490 Eigenvalues --- 0.18931 0.19726 0.21686 0.21968 0.22036 Eigenvalues --- 0.22824 0.22920 0.23286 0.23821 0.24153 Eigenvalues --- 0.24628 0.24663 0.24903 0.24953 0.24986 Eigenvalues --- 0.25109 0.25496 0.25947 0.26535 0.27680 Eigenvalues --- 0.29218 0.29459 0.29647 0.30581 0.31669 Eigenvalues --- 0.33213 0.33792 0.34388 0.34553 0.34619 Eigenvalues --- 0.34673 0.34734 0.35011 0.35395 0.35487 Eigenvalues --- 0.35508 0.35538 0.35549 0.35587 0.35697 Eigenvalues --- 0.35797 0.35865 0.36185 0.36380 0.38070 Eigenvalues --- 0.38901 0.39272 0.40374 0.42537 0.42616 Eigenvalues --- 0.43072 0.43602 0.45809 0.46048 0.46482 Eigenvalues --- 0.46906 0.47117 0.47251 0.47480 0.47828 Eigenvalues --- 0.48079 0.49058 0.50358 0.50549 0.52664 Eigenvalues --- 0.53107 0.54029 0.54362 0.56705 0.60081 Eigenvalues --- 0.64681 0.68559 1.29784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.75747400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59072 0.40928 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 0.00000 2.53490 R5 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 -0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84675 0.00000 -0.00000 0.00000 -0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 -0.00000 2.06610 R26 2.06309 0.00000 -0.00000 0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 -0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 -0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.587668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963342 7.934009 6.651642 2 9 0 -2.033485 10.791884 2.892934 3 9 0 2.330441 9.570822 -0.073270 4 8 0 1.107544 8.410839 4.416127 5 7 0 1.139979 11.152633 5.064389 6 7 0 2.168739 10.875928 5.890114 7 7 0 2.738512 12.508558 4.434596 8 7 0 -0.478880 7.355810 6.488330 9 7 0 3.707001 4.241658 12.056713 10 6 0 3.100274 11.713540 5.476458 11 6 0 1.500060 12.121409 4.200883 12 6 0 -0.086704 10.387082 5.130329 13 6 0 -0.047047 9.169788 4.171170 14 6 0 -1.327767 8.298332 4.357736 15 6 0 -1.293597 7.068911 3.440059 16 6 0 -1.457883 7.852546 5.790806 17 6 0 -2.195268 7.250147 8.027593 18 6 0 -0.874472 7.014122 7.766723 19 6 0 2.936074 4.713979 11.333917 20 6 0 0.108863 6.431823 8.698280 21 6 0 -0.140702 6.388305 10.075660 22 6 0 0.780890 5.823552 10.942999 23 6 0 1.975855 5.299544 10.436794 24 6 0 2.241271 5.346953 9.064419 25 6 0 1.310555 5.910767 8.204369 26 6 0 0.048638 9.668731 2.734308 27 6 0 1.163742 9.371497 1.952155 28 6 0 1.248242 9.869674 0.660844 29 6 0 0.260978 10.664942 0.101222 30 6 0 -0.856145 10.968312 0.872960 31 6 0 -0.940070 10.468420 2.161389 32 1 0 4.072572 11.757390 5.945550 33 1 0 0.833746 12.504648 3.439959 34 1 0 1.010901 8.011560 5.298143 35 1 0 -2.196964 8.913804 4.110613 36 1 0 -2.752089 7.042114 8.928929 37 1 0 -1.053366 6.815312 10.477747 38 1 0 0.587751 5.792831 12.009296 39 1 0 3.170487 4.941017 8.680806 40 1 0 1.505582 5.945965 7.138818 41 1 0 1.961107 8.762112 2.357486 42 1 0 0.371489 11.034067 -0.911214 43 1 0 -1.661411 11.585859 0.492826 44 1 0 -0.929925 11.037469 4.890373 45 1 0 -0.180558 10.044673 6.162650 46 1 0 -0.400347 6.477146 3.649384 47 1 0 -2.176660 6.447440 3.604252 48 1 0 -1.273972 7.375084 2.391696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812480 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668726 4.225583 4.795386 0.000000 5 N 5.451252 3.862153 5.505894 2.817574 0.000000 6 N 5.964316 5.162251 6.106668 3.061933 1.347863 7 N 7.638908 5.300532 5.396079 4.410408 2.188717 8 N 2.556078 5.210593 7.473497 2.814934 4.366254 9 N 9.345679 12.642527 13.320337 9.083931 10.160894 10 C 7.241087 5.820612 5.998614 4.000388 2.080186 11 C 6.592608 3.995536 5.046128 3.737476 1.346784 12 C 4.075169 2.993285 5.795370 2.416991 1.447469 13 C 4.023016 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438607 3.838770 15 C 3.721654 3.835011 5.633532 2.918725 5.023696 16 C 1.736111 4.167576 7.189663 2.963587 4.262293 17 C 1.717803 6.239775 9.565121 5.029757 5.927380 18 C 2.540270 6.274441 8.847241 4.135903 5.337405 19 C 8.191179 11.527691 12.412882 8.053951 9.164563 20 C 3.985440 7.569797 9.577516 4.821898 6.046024 21 C 4.698978 8.635142 10.919512 6.138328 7.032197 22 C 6.073635 9.869578 11.738881 7.028571 7.942675 23 C 6.757473 10.156300 11.350374 6.832463 7.988746 24 C 6.293040 9.274052 10.067094 5.681492 7.135755 25 C 4.977014 7.951053 9.107990 4.543385 6.112751 26 C 5.237058 2.371049 3.619214 2.352039 2.970230 27 C 6.417505 3.622820 2.345904 2.645219 3.585946 28 C 7.574555 4.074608 1.341414 4.031147 4.587909 29 C 7.795014 3.615845 2.347386 4.941261 5.063943 30 C 6.858603 2.344686 3.605920 4.790697 4.646134 31 C 5.538884 1.354749 4.061480 3.675623 3.636229 32 H 8.038712 6.894534 6.636437 4.725455 3.121263 33 H 6.754519 3.384348 4.815622 4.217481 2.135532 34 H 4.199116 4.773209 5.746701 0.972994 3.152402 35 H 2.829162 2.244249 6.199512 3.356499 4.130040 36 H 2.454820 7.142156 10.642653 6.093894 6.854139 37 H 4.420246 8.619927 11.417835 6.630119 7.275132 38 H 6.774907 10.722382 12.778834 8.048625 8.790004 39 H 7.120349 9.737220 9.938543 5.872214 7.468977 40 H 4.915378 7.350881 8.113827 3.694196 5.616610 41 H 6.586025 4.512588 2.588241 2.256096 3.703535 42 H 8.827697 4.507116 2.584710 5.983616 6.025983 43 H 7.277503 2.555261 4.507296 5.756749 5.379095 44 H 4.107105 2.295195 6.117090 3.357882 2.080395 45 H 3.526740 3.831801 6.739165 2.716424 2.043910 46 H 4.207724 4.675075 5.557535 2.569203 5.122014 47 H 3.480709 4.404619 6.602548 3.911530 5.938933 48 H 4.616655 3.535905 4.887649 3.292830 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445108 6.412507 0.000000 9 N 9.187313 11.286110 7.630624 0.000000 10 C 1.319266 1.359560 5.729227 9.974813 0.000000 11 C 2.202693 1.318435 5.644426 11.343506 2.086656 12 C 2.429664 3.600909 3.344635 10.006659 3.469312 13 C 3.282589 4.356158 2.974261 10.028017 4.252068 14 C 4.606272 5.853762 2.479594 10.053842 5.702870 15 C 5.699466 6.843739 3.168285 10.355968 6.710112 16 C 4.722615 6.413071 1.300666 8.886851 5.981879 17 C 6.062974 8.056221 2.307917 7.753811 7.380577 18 C 5.262732 7.371944 1.381134 6.861521 6.567225 19 C 8.257930 10.411298 6.490061 1.157518 9.128562 20 C 5.646145 7.875326 2.466388 5.387253 6.872060 21 C 6.556758 8.807325 3.730866 4.830888 7.746916 22 C 7.279029 9.533147 4.876362 3.507831 8.363884 23 C 7.197608 9.411584 5.083731 2.596176 8.185878 24 C 6.375816 8.542312 4.250995 3.510536 7.358313 25 C 5.544824 7.731823 2.869672 4.834194 6.657084 26 C 3.988892 4.265093 4.440783 11.390521 4.584006 27 C 4.333688 4.299251 5.228583 11.614022 4.653605 28 C 5.404177 4.840022 6.577390 12.945497 5.479052 29 C 6.098799 5.321205 7.231383 14.002408 6.168819 30 C 5.859206 5.289534 6.687666 13.825574 6.115620 31 C 4.871771 4.781380 5.350090 12.581148 5.372559 32 H 2.098721 2.151035 6.354859 9.693615 1.080432 33 H 3.230820 2.148826 6.125854 12.279294 3.148068 34 H 3.145731 4.894215 2.016432 8.195082 4.254636 35 H 5.106459 6.114421 3.321550 10.946518 6.145306 36 H 6.938809 8.956993 3.349986 7.703599 8.245721 37 H 6.922206 9.127489 4.066648 5.637191 8.139917 38 H 8.110597 10.349050 5.836238 3.483979 9.167635 39 H 6.634352 8.688186 4.894492 3.489082 7.492653 40 H 5.128701 7.204204 2.519699 5.651248 6.210588 41 H 4.121989 4.353689 4.999509 10.842401 4.442592 42 H 7.036560 6.029478 8.306982 15.014312 6.979277 43 H 6.656183 5.978983 7.432212 14.713280 6.893949 44 H 3.259953 3.978601 4.038753 10.910571 4.128325 45 H 2.506883 4.192597 2.724894 9.139370 3.744307 46 H 5.565102 6.844482 2.972849 9.620337 6.558382 47 H 6.612047 7.847645 3.467780 10.532190 7.686546 48 H 6.028855 6.828325 4.173123 11.315521 6.889992 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332640 1.550278 0.000000 14 C 4.757849 2.549512 1.560284 0.000000 15 C 5.823324 3.914570 2.549920 1.534528 0.000000 16 C 5.431434 2.956389 2.519684 1.506435 2.483362 17 C 7.213067 4.762409 4.813717 3.913962 4.678817 18 C 6.666183 4.352932 4.273117 3.670948 4.347262 19 C 10.383272 8.933409 8.947525 8.927207 9.260066 20 C 7.384673 5.330347 5.292966 4.938429 5.479203 21 C 8.370996 6.359987 6.527512 6.144264 6.769312 22 C 9.253990 7.440810 7.598713 7.344157 7.883433 23 C 9.254772 7.635166 7.637340 7.540662 7.923022 24 C 8.372373 6.804369 6.617731 6.603146 6.862497 25 C 7.391609 5.607090 5.360130 5.240018 5.551716 26 C 3.205167 2.505047 1.524031 2.531403 3.009774 27 C 3.568179 3.563119 2.535887 3.625758 3.681613 28 C 4.203046 4.693196 3.806574 4.771996 4.693533 29 C 4.523698 5.048763 4.346820 5.122780 5.147424 30 C 4.237500 4.365210 3.842853 4.415301 4.688997 31 C 3.584152 3.090219 2.554047 3.111838 3.649197 32 H 3.129567 4.454426 5.178356 6.606807 7.553482 33 H 1.081597 2.861584 3.525870 4.817421 5.837193 34 H 4.281835 2.622214 1.931532 2.536922 3.106731 35 H 4.895392 2.768315 2.165949 1.093334 2.160867 36 H 8.138453 5.720354 5.872011 4.950008 5.679402 37 H 8.606606 6.502835 6.806552 6.303109 7.046352 38 H 10.092300 8.299532 8.558214 8.276057 8.865646 39 H 8.626591 7.271507 6.969351 7.084828 7.205652 40 H 6.838684 5.127663 4.648723 4.614749 4.772549 41 H 3.859476 3.810869 2.736482 3.877214 3.825178 42 H 5.346917 6.093338 5.429672 6.175237 6.117887 43 H 4.902183 5.042143 4.687620 5.084947 5.405950 44 H 2.748663 1.091606 2.187454 2.818661 4.240887 45 H 3.314489 1.091668 2.179275 2.761070 4.184079 46 H 5.981087 4.192753 2.765395 2.163005 1.091741 47 H 6.787352 4.713555 3.502545 2.171211 1.092239 48 H 5.787574 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595350 2.535447 1.474387 4.229740 0.000000 21 C 4.715817 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791083 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486618 3.724069 1.399826 26 C 3.861387 6.237269 5.764050 10.336350 6.786026 27 C 4.890335 7.259064 6.597025 10.623140 7.434020 28 C 6.140719 8.543340 7.946924 11.972655 8.815746 29 C 6.575365 8.973368 8.566075 12.990133 9.583937 30 C 5.852803 8.173541 7.947322 12.764374 9.096516 31 C 4.503732 6.807728 6.584546 11.501016 7.754052 32 H 6.771830 7.995996 7.091439 8.940681 7.186806 33 H 5.693865 7.604676 7.196164 11.288441 8.065643 34 H 2.522478 4.278920 3.262422 7.142192 3.856186 35 H 2.120273 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737933 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877933 4.636271 2.673106 3.405342 40 H 3.772838 4.023319 2.683259 4.600322 2.149140 41 H 4.929959 7.191078 6.352623 9.895164 7.004764 42 H 7.641057 10.040346 9.644634 14.016556 10.657954 43 H 6.484416 8.709542 8.627261 13.634107 9.850250 44 H 3.351605 5.078095 4.946088 9.820985 6.065576 45 H 2.564224 3.917454 3.498401 8.054298 4.423332 46 H 2.756047 4.794578 4.179188 8.561105 5.074712 47 H 2.696661 4.495623 4.398065 9.428291 5.583276 48 H 3.437404 5.712069 5.401926 10.235688 6.524950 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043164 9.094184 9.062684 7.972183 6.755464 27 C 8.751705 9.673146 9.446133 8.242714 7.147614 28 C 10.133501 11.059486 10.815947 9.594852 8.519483 29 C 10.860036 11.885011 11.770826 10.608557 9.453295 30 C 10.304271 11.426028 11.472666 10.406424 9.166401 31 C 8.939912 10.082320 10.183429 9.165271 7.896526 32 H 7.977253 8.427342 8.140717 7.360347 6.849379 33 H 9.076989 10.046663 10.108098 9.211313 8.149001 34 H 5.175501 6.058438 5.889983 4.774806 3.598509 35 H 6.796186 8.068380 8.396181 7.547221 6.170880 36 H 2.926055 4.245386 5.259625 5.274995 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344026 9.150906 8.790040 7.531584 6.537540 42 H 11.939717 12.955286 12.815460 11.634114 10.498757 43 H 11.007172 12.180933 12.313812 11.297216 10.025326 44 H 7.008908 8.169828 8.492945 7.736996 6.502722 45 H 5.355583 6.449340 6.740525 6.029436 4.845742 46 H 6.432132 7.417501 7.287113 6.130097 4.898557 47 H 6.784374 7.936847 8.077417 7.109333 5.797393 48 H 7.829517 8.930537 8.921482 7.809961 6.527724 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555773 5.486436 6.282390 7.062426 7.116605 33 H 3.026015 3.484120 3.852061 3.854835 3.435920 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968303 5.018285 4.062167 36 H 7.288107 8.332774 9.610357 10.006591 9.160146 37 H 8.325698 9.172533 10.535564 11.145377 10.466052 38 H 10.066710 10.690403 12.076600 12.870373 12.364806 39 H 8.213285 8.302466 9.607626 10.716242 10.653850 40 H 5.948224 6.225159 7.577985 8.564201 8.370346 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949040 4.018686 45 H 3.456499 4.470858 5.686999 6.109059 5.412055 46 H 3.350398 3.701923 4.812325 5.528512 5.299704 47 H 4.010669 4.736858 5.666153 6.000052 5.444447 48 H 2.669737 3.181401 3.947200 4.292494 3.923318 31 32 33 34 35 31 C 0.000000 32 H 6.411544 0.000000 33 H 2.987874 4.162497 0.000000 34 H 4.436404 4.881005 4.865396 0.000000 35 H 2.792148 7.124609 4.746487 3.537608 0.000000 36 H 7.798884 8.815349 8.533831 5.318131 5.198803 37 H 9.084044 8.440390 9.244469 5.702675 6.800873 38 H 11.008027 9.191788 10.887725 7.081058 8.937802 39 H 9.484286 7.399887 9.493965 5.053163 8.091924 40 H 7.156020 6.464208 7.559712 2.810600 5.629115 41 H 3.371464 5.128760 4.055770 3.180202 4.515088 42 H 3.388367 7.825370 4.616167 6.935453 6.025879 43 H 2.133800 7.914555 3.969329 6.558044 4.529358 44 H 2.787701 5.163009 2.714194 3.617901 2.592946 45 H 4.094693 4.590169 3.807011 2.510079 3.091215 46 H 4.293682 7.291115 6.156106 2.657905 3.062331 47 H 4.447391 8.528197 6.766040 3.933991 2.517888 48 H 3.119817 7.773031 5.643913 3.751424 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309965 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289124 4.958116 4.298251 0.000000 40 H 4.746978 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877822 10.191182 7.486504 5.567704 42 H 11.068913 12.228513 13.944781 11.703269 9.590514 43 H 9.643808 11.082711 13.086138 11.599319 9.274021 44 H 5.965993 7.004327 8.971546 8.267254 6.075410 45 H 4.824980 5.459911 7.269920 6.604387 4.538213 46 H 5.807191 6.867848 8.445872 6.358126 4.011342 47 H 5.388593 6.974385 8.872162 7.525470 5.128697 48 H 6.710523 8.108406 9.923094 8.076560 5.683614 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945763 4.491573 0.000000 45 H 4.550930 7.164021 6.059297 1.779292 0.000000 46 H 3.530799 6.493097 6.136212 4.755739 4.369446 47 H 4.902372 6.922401 6.029080 4.927151 4.844574 48 H 3.520050 5.196624 4.635347 4.446889 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722977 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215974860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000023 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2245 2150. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 -0.000004332 -0.000002120 2 9 -0.000001171 -0.000001844 -0.000000557 3 9 0.000001984 0.000004355 0.000001523 4 8 0.000000753 0.000001305 0.000000377 5 7 -0.000002832 0.000001010 0.000001453 6 7 -0.000003053 0.000002039 0.000001891 7 7 -0.000003995 0.000003139 0.000002883 8 7 0.000000793 -0.000001257 -0.000000946 9 7 0.000001215 0.000001586 0.000000392 10 6 -0.000003748 0.000003300 0.000002714 11 6 -0.000003508 0.000001850 0.000002018 12 6 -0.000001973 -0.000000353 0.000000440 13 6 -0.000000048 0.000000016 -0.000000022 14 6 0.000000870 -0.000001551 -0.000001036 15 6 0.000002855 -0.000001156 -0.000001445 16 6 0.000000575 -0.000002239 -0.000001329 17 6 -0.000000070 -0.000003902 -0.000001927 18 6 0.000000432 -0.000002276 -0.000001220 19 6 0.000001090 0.000000880 0.000000128 20 6 0.000000583 -0.000001449 -0.000000852 21 6 -0.000000175 -0.000002248 -0.000001025 22 6 -0.000000023 -0.000001468 -0.000000724 23 6 0.000000908 0.000000121 -0.000000242 24 6 0.000001680 0.000000921 -0.000000038 25 6 0.000001500 0.000000151 -0.000000407 26 6 0.000000235 0.000000679 0.000000250 27 6 0.000001020 0.000002251 0.000000786 28 6 0.000001190 0.000002807 0.000001049 29 6 0.000000577 0.000001872 0.000000733 30 6 -0.000000219 0.000000273 0.000000214 31 6 -0.000000373 -0.000000306 -0.000000016 32 1 -0.000004100 0.000004209 0.000003322 33 1 -0.000003527 0.000001318 0.000001703 34 1 0.000000700 0.000000833 0.000000233 35 1 0.000000337 -0.000002498 -0.000001315 36 1 -0.000000256 -0.000004892 -0.000002325 37 1 -0.000000897 -0.000003473 -0.000001426 38 1 -0.000000586 -0.000002100 -0.000000841 39 1 0.000002356 0.000002173 0.000000334 40 1 0.000002063 0.000000776 -0.000000279 41 1 0.000001516 0.000003029 0.000001026 42 1 0.000000738 0.000002366 0.000000930 43 1 -0.000000719 -0.000000527 -0.000000039 44 1 -0.000002642 -0.000001274 0.000000181 45 1 -0.000002197 -0.000000861 0.000000284 46 1 0.000003457 -0.000000214 -0.000001172 47 1 0.000003527 -0.000002263 -0.000002212 48 1 0.000003121 -0.000000774 -0.000001346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004892 RMS 0.000001852 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 0.000000032 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 19 105 DE= -5.87D-11 DEPred=-1.59D-11 R= 3.69D+00 Trust test= 3.69D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00168 0.00267 0.00367 0.00413 0.00689 Eigenvalues --- 0.00965 0.01003 0.01077 0.01348 0.01612 Eigenvalues --- 0.01689 0.01815 0.01910 0.02089 0.02103 Eigenvalues --- 0.02151 0.02160 0.02187 0.02197 0.02202 Eigenvalues --- 0.02211 0.02216 0.02230 0.02235 0.02241 Eigenvalues --- 0.02254 0.02266 0.02270 0.02298 0.02441 Eigenvalues --- 0.02486 0.02731 0.03309 0.03774 0.04545 Eigenvalues --- 0.04987 0.05066 0.05438 0.05563 0.05666 Eigenvalues --- 0.05716 0.05901 0.06530 0.06841 0.07479 Eigenvalues --- 0.07997 0.08255 0.08554 0.09476 0.12719 Eigenvalues --- 0.15017 0.15452 0.15863 0.15938 0.15975 Eigenvalues --- 0.15997 0.15999 0.16001 0.16004 0.16012 Eigenvalues --- 0.16018 0.16026 0.16131 0.16815 0.17528 Eigenvalues --- 0.18932 0.19694 0.21748 0.21932 0.22035 Eigenvalues --- 0.22864 0.22935 0.23274 0.23840 0.24111 Eigenvalues --- 0.24621 0.24660 0.24846 0.24951 0.24987 Eigenvalues --- 0.25101 0.25473 0.25936 0.26381 0.27665 Eigenvalues --- 0.29214 0.29469 0.29714 0.30607 0.31610 Eigenvalues --- 0.33199 0.33672 0.34317 0.34542 0.34609 Eigenvalues --- 0.34665 0.34715 0.35009 0.35394 0.35485 Eigenvalues --- 0.35501 0.35536 0.35546 0.35591 0.35696 Eigenvalues --- 0.35794 0.35846 0.36174 0.36358 0.37953 Eigenvalues --- 0.38795 0.39270 0.40280 0.42523 0.42629 Eigenvalues --- 0.43019 0.43671 0.45809 0.46009 0.46498 Eigenvalues --- 0.46872 0.47084 0.47211 0.47440 0.47838 Eigenvalues --- 0.48088 0.48583 0.50350 0.50568 0.52742 Eigenvalues --- 0.53076 0.53969 0.54300 0.56649 0.60080 Eigenvalues --- 0.64702 0.68641 1.29739 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.01401097D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68138370D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003043 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 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0.02451 0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.672906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963359 7.933963 6.651627 2 9 0 -2.033480 10.791902 2.892945 3 9 0 2.330428 9.570815 -0.073276 4 8 0 1.107534 8.410825 4.416119 5 7 0 1.139996 11.152613 5.064393 6 7 0 2.168753 10.875899 5.890119 7 7 0 2.738544 12.508521 4.434600 8 7 0 -0.478884 7.355818 6.488330 9 7 0 3.707022 4.241721 12.056726 10 6 0 3.100296 11.713501 5.476464 11 6 0 1.500088 12.121384 4.200886 12 6 0 -0.086695 10.387075 5.130332 13 6 0 -0.047052 9.169784 4.171169 14 6 0 -1.327778 8.298338 4.357736 15 6 0 -1.293624 7.068923 3.440049 16 6 0 -1.457891 7.852540 5.790803 17 6 0 -2.195282 7.250103 8.027577 18 6 0 -0.874480 7.014109 7.766717 19 6 0 2.936090 4.714028 11.333927 20 6 0 0.108860 6.431825 8.698278 21 6 0 -0.140719 6.388282 10.075654 22 6 0 0.780878 5.823545 10.942997 23 6 0 1.975864 5.299576 10.436799 24 6 0 2.241295 5.347010 9.064429 25 6 0 1.310573 5.910809 8.204375 26 6 0 0.048633 9.668731 2.734309 27 6 0 1.163732 9.371491 1.952151 28 6 0 1.248233 9.869673 0.660842 29 6 0 0.260975 10.664952 0.101226 30 6 0 -0.856143 10.968329 0.872968 31 6 0 -0.940070 10.468432 2.161395 32 1 0 4.072595 11.757341 5.945556 33 1 0 0.833779 12.504629 3.439960 34 1 0 1.010893 8.011550 5.298138 35 1 0 -2.196971 8.913819 4.110623 36 1 0 -2.752107 7.042052 8.928907 37 1 0 -1.053399 6.815259 10.477736 38 1 0 0.587728 5.792805 12.009292 39 1 0 3.170527 4.941105 8.680821 40 1 0 1.505612 5.946025 7.138826 41 1 0 1.961093 8.762097 2.357477 42 1 0 0.371487 11.034081 -0.911208 43 1 0 -1.661404 11.585885 0.492839 44 1 0 -0.929909 11.037471 4.890381 45 1 0 -0.180550 10.044663 6.162652 46 1 0 -0.400376 6.477151 3.649361 47 1 0 -2.176690 6.447457 3.604246 48 1 0 -1.274008 7.375104 2.391688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812502 0.000000 3 F 8.713655 5.416015 0.000000 4 O 4.668733 4.225584 4.795385 0.000000 5 N 5.451288 3.862156 5.505893 2.817572 0.000000 6 N 5.964349 5.162254 6.106674 3.061936 1.347863 7 N 7.638946 5.300537 5.396075 4.410402 2.188717 8 N 2.556078 5.210589 7.473495 2.814928 4.366237 9 N 9.345680 12.642513 13.320331 9.083922 10.160846 10 C 7.241121 5.820616 5.998618 4.000387 2.080186 11 C 6.592647 3.995539 5.046120 3.737469 1.346784 12 C 4.075205 2.993285 5.795369 2.416991 1.447469 13 C 4.023031 2.865488 4.881449 1.403242 2.477608 14 C 2.840745 2.976826 5.885196 2.438607 3.838770 15 C 3.721631 3.835007 5.633530 2.918728 5.023696 16 C 1.736111 4.167581 7.189663 2.963586 4.262296 17 C 1.717803 6.239789 9.565123 5.029762 5.927405 18 C 2.540271 6.274444 8.847240 4.135904 5.337404 19 C 8.191180 11.527678 12.412876 8.053943 9.164519 20 C 3.985440 7.569794 9.577514 4.821895 6.046007 21 C 4.698978 8.635145 10.919518 6.138335 7.032199 22 C 6.073635 9.869576 11.738884 7.028574 7.942665 23 C 6.757474 10.156290 11.350369 6.832456 7.988709 24 C 6.293041 9.274037 10.067081 5.681475 7.135697 25 C 4.977015 7.951041 9.107977 4.543367 6.112700 26 C 5.237070 2.371049 3.619214 2.352038 2.970231 27 C 6.417511 3.622820 2.345904 2.645218 3.585946 28 C 7.574561 4.074608 1.341414 4.031146 4.587909 29 C 7.795023 3.615845 2.347386 4.941260 5.063943 30 C 6.858617 2.344686 3.605920 4.790696 4.646135 31 C 5.538900 1.354749 4.061481 3.675623 3.636230 32 H 8.038744 6.894538 6.636444 4.725456 3.121263 33 H 6.754558 3.384351 4.815605 4.217471 2.135532 34 H 4.199123 4.773208 5.746700 0.972994 3.152393 35 H 2.829164 2.244251 6.199515 3.356499 4.130039 36 H 2.454820 7.142173 10.642655 6.093901 6.854170 37 H 4.420245 8.619937 11.417848 6.630134 7.275158 38 H 6.774907 10.722383 12.778842 8.048634 8.790004 39 H 7.120351 9.737198 9.938521 5.872188 7.468899 40 H 4.915380 7.350864 8.113806 3.694163 5.616539 41 H 6.586028 4.512588 2.588241 2.256094 3.703534 42 H 8.827706 4.507116 2.584710 5.983615 6.025982 43 H 7.277519 2.555261 4.507296 5.756748 5.379096 44 H 4.107149 2.295195 6.117088 3.357882 2.080395 45 H 3.526781 3.831801 6.739164 2.716424 2.043910 46 H 4.207705 4.675070 5.557524 2.569204 5.122012 47 H 3.480672 4.404618 6.602548 3.911531 5.938933 48 H 4.616634 3.535897 4.887652 3.292838 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445088 6.412488 0.000000 9 N 9.187254 11.286042 7.630625 0.000000 10 C 1.319265 1.359560 5.729206 9.974742 0.000000 11 C 2.202693 1.318435 5.644409 11.343451 2.086656 12 C 2.429664 3.600910 3.344621 10.006628 3.469312 13 C 3.282592 4.356157 2.974255 10.028006 4.252069 14 C 4.606272 5.853761 2.479596 10.053845 5.702870 15 C 5.699470 6.843737 3.168301 10.355996 6.710113 16 C 4.722616 6.413073 1.300666 8.886852 5.981881 17 C 6.062996 8.056245 2.307917 7.753812 7.380600 18 C 5.262728 7.371941 1.381135 6.861522 6.567221 19 C 8.257876 10.411238 6.490062 1.157518 9.128498 20 C 5.646123 7.875304 2.466389 5.387254 6.872035 21 C 6.556757 8.807325 3.730867 4.830888 7.746915 22 C 7.279014 9.533132 4.876363 3.507831 8.363867 23 C 7.197561 9.411534 5.083732 2.596176 8.185824 24 C 6.375744 8.542237 4.250996 3.510536 7.358232 25 C 5.544761 7.731760 2.869672 4.834194 6.657015 26 C 3.988897 4.265093 4.440779 11.390510 4.584010 27 C 4.333694 4.299249 5.228580 11.614014 4.653609 28 C 5.404182 4.840020 6.577387 12.945488 5.479056 29 C 6.098803 5.321205 7.231381 14.002397 6.168823 30 C 5.859210 5.289535 6.687664 13.825562 6.115624 31 C 4.871775 4.781383 5.350087 12.581135 5.372563 32 H 2.098721 2.151035 6.354838 9.693534 1.080432 33 H 3.230820 2.148826 6.125839 12.279244 3.148068 34 H 3.145723 4.894203 2.016427 8.195074 4.254626 35 H 5.106457 6.114421 3.321549 10.946515 6.145305 36 H 6.938838 8.957027 3.349986 7.703600 8.245752 37 H 6.922232 9.127517 4.066649 5.637191 8.139944 38 H 8.110595 10.349049 5.836239 3.483978 9.167632 39 H 6.634256 8.688084 4.894493 3.489083 7.492542 40 H 5.128614 7.204118 2.519699 5.651248 6.210495 41 H 4.121995 4.353684 4.999506 10.842394 4.442595 42 H 7.036565 6.029477 8.306980 15.014302 6.979281 43 H 6.656186 5.978986 7.432210 14.713267 6.893953 44 H 3.259952 3.978602 4.038742 10.910539 4.128325 45 H 2.506880 4.192597 2.724877 9.139336 3.744305 46 H 5.565106 6.844475 2.972872 9.620377 6.558382 47 H 6.612048 7.847643 3.467796 10.532225 7.686547 48 H 6.028862 6.828325 4.173137 11.315552 6.889997 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757847 2.549512 1.560284 0.000000 15 C 5.823320 3.914571 2.549921 1.534528 0.000000 16 C 5.431437 2.956394 2.519685 1.506435 2.483361 17 C 7.213093 4.762433 4.813726 3.913962 4.678807 18 C 6.666182 4.352933 4.273118 3.670950 4.347268 19 C 10.383223 8.933381 8.947514 8.927211 9.260093 20 C 7.384655 5.330336 5.292962 4.938431 5.479217 21 C 8.370998 6.359990 6.527517 6.144266 6.769322 22 C 9.253978 7.440804 7.598713 7.344160 7.883448 23 C 9.254731 7.635142 7.637331 7.540665 7.923046 24 C 8.372310 6.804330 6.617713 6.603149 6.862527 25 C 7.391555 5.607054 5.360113 5.240021 5.551745 26 C 3.205164 2.505047 1.524031 2.531403 3.009771 27 C 3.568173 3.563118 2.535887 3.625758 3.681611 28 C 4.203040 4.693195 3.806573 4.771996 4.693530 29 C 4.523694 5.048762 4.346820 5.122780 5.147421 30 C 4.237499 4.365209 3.842853 4.415303 4.688993 31 C 3.584152 3.090219 2.554047 3.111839 3.649194 32 H 3.129567 4.454426 5.178358 6.606807 7.553485 33 H 1.081597 2.861584 3.525864 4.817419 5.837186 34 H 4.281823 2.622209 1.931531 2.536924 3.106741 35 H 4.895392 2.768312 2.165949 1.093334 2.160867 36 H 8.138487 5.720382 5.872022 4.950007 5.679389 37 H 8.606632 6.502855 6.806565 6.303111 7.046353 38 H 10.092300 8.299533 8.558219 8.276060 8.865658 39 H 8.626506 7.271455 6.969327 7.084831 7.205689 40 H 6.838610 5.127613 4.648697 4.614752 4.772585 41 H 3.859468 3.810868 2.736482 3.877213 3.825177 42 H 5.346913 6.093337 5.429671 6.175238 6.117884 43 H 4.902184 5.042142 4.687621 5.084949 5.405946 44 H 2.748665 1.091605 2.187455 2.818663 4.240887 45 H 3.314489 1.091668 2.179275 2.761069 4.184080 46 H 5.981080 4.192753 2.765393 2.163005 1.091741 47 H 6.787350 4.713556 3.502546 2.171211 1.092239 48 H 5.787571 4.240501 2.809421 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316137 5.196862 4.265375 1.438659 2.791084 24 C 5.538798 4.937615 3.764483 2.456426 2.420365 25 C 4.154521 3.757125 2.486619 3.724069 1.399826 26 C 3.861389 6.237276 5.764051 10.336340 6.786023 27 C 4.890334 7.259068 6.597025 10.623133 7.434017 28 C 6.140719 8.543344 7.946924 11.972647 8.815744 29 C 6.575367 8.973374 8.566076 12.990124 9.583935 30 C 5.852806 8.173550 7.947324 12.764363 9.096514 31 C 4.503735 6.807738 6.584548 11.501005 7.754049 32 H 6.771831 7.996017 7.091433 8.940607 7.186779 33 H 5.693869 7.604702 7.196165 11.288397 8.065628 34 H 2.522479 4.278926 3.262423 7.142184 3.856183 35 H 2.120273 4.255642 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817355 2.737931 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877935 4.636272 2.673106 3.405342 40 H 3.772839 4.023322 2.683260 4.600322 2.149140 41 H 4.929957 7.191079 6.352622 9.895158 7.004762 42 H 7.641059 10.040352 9.644635 14.016547 10.657952 43 H 6.484420 8.709553 8.627264 13.634096 9.850248 44 H 3.351613 5.078123 4.946092 9.820956 6.065567 45 H 2.564230 3.917481 3.498403 8.054266 4.423319 46 H 2.756049 4.794572 4.179200 8.561142 5.074735 47 H 2.696658 4.495603 4.398068 9.428322 5.583291 48 H 3.437403 5.712059 5.401932 10.235717 6.524965 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043168 9.094185 9.062676 7.972168 6.755449 27 C 8.751710 9.673149 9.446127 8.242699 7.147600 28 C 10.133506 11.059488 10.815941 9.594838 8.519470 29 C 10.860041 11.885013 11.770819 10.608543 9.453283 30 C 10.304275 11.426028 11.472658 10.406410 9.166389 31 C 8.939915 10.082319 10.183421 9.165256 7.896513 32 H 7.977250 8.427322 8.140656 7.360256 6.849304 33 H 9.076992 10.046654 10.108062 9.211257 8.148954 34 H 5.175507 6.058441 5.889976 4.774789 3.598491 35 H 6.796183 8.068378 8.396179 7.547220 6.170878 36 H 2.926054 4.245386 5.259627 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083824 41 H 8.344032 9.150910 8.790035 7.531569 6.537525 42 H 11.939721 12.955287 12.815453 11.634100 10.498745 43 H 11.007175 12.180932 12.313803 11.297202 10.025314 44 H 7.008912 8.169822 8.492922 7.736961 6.502691 45 H 5.355586 6.449332 6.740498 6.029393 4.845702 46 H 6.432150 7.417525 7.287147 6.130139 4.898595 47 H 6.784379 7.936859 8.077445 7.109372 5.797428 48 H 7.829527 8.930553 8.921508 7.809993 6.527752 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555778 5.486442 6.282397 7.062433 7.116610 33 H 3.026007 3.484106 3.852046 3.854823 3.435913 34 H 3.200846 3.615028 5.001346 5.883095 5.640079 35 H 2.739866 4.020297 4.968306 5.018289 4.062171 36 H 7.288116 8.332779 9.610362 10.006599 9.160157 37 H 8.325710 9.172546 10.535576 11.145389 10.466063 38 H 10.066715 10.690410 12.076607 12.870378 12.364809 39 H 8.213263 8.302443 9.607605 10.716221 10.653829 40 H 5.948202 6.225135 7.577964 8.564182 8.370328 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973917 4.898679 4.949038 4.018684 45 H 3.456499 4.470858 5.686998 6.109058 5.412054 46 H 3.350390 3.701914 4.812314 5.528502 5.299695 47 H 4.010668 4.736857 5.666153 6.000052 5.444447 48 H 2.669736 3.181403 3.947201 4.292492 3.923313 31 32 33 34 35 31 C 0.000000 32 H 6.411549 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436404 4.880995 4.865383 0.000000 35 H 2.792151 7.124609 4.746488 3.537608 0.000000 36 H 7.798896 8.815378 8.533866 5.318137 5.198803 37 H 9.084055 8.440418 9.244495 5.702689 6.800871 38 H 11.008030 9.191783 10.887726 7.081066 8.937799 39 H 9.484264 7.399762 9.493889 5.053138 8.091922 40 H 7.156000 6.464108 7.559647 2.810565 5.629115 41 H 3.371465 5.128766 4.055756 3.180202 4.515090 42 H 3.388367 7.825377 4.616155 6.935453 6.025883 43 H 2.133801 7.914560 3.969326 6.558044 4.529363 44 H 2.787700 5.163008 2.714198 3.617897 2.592945 45 H 4.094692 4.590167 3.807013 2.510073 3.091211 46 H 4.293674 7.291117 6.156093 2.657918 3.062331 47 H 4.447391 8.528198 6.766036 3.933998 2.517891 48 H 3.119812 7.773039 5.643905 3.751438 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309960 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877835 10.191190 7.486481 5.567677 42 H 11.068920 12.228525 13.944786 11.703248 9.590496 43 H 9.643822 11.082722 13.086140 11.599298 9.274004 44 H 5.966027 7.004347 8.971547 8.267207 6.075368 45 H 4.825013 5.459934 7.269921 6.604332 4.538159 46 H 5.807181 6.867857 8.445893 6.358174 4.011390 47 H 5.388568 6.974376 8.872168 7.525519 5.128746 48 H 6.710509 8.108408 9.923106 8.076598 5.683649 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945761 4.491572 0.000000 45 H 4.550930 7.164020 6.059296 1.779293 0.000000 46 H 3.530790 6.493087 6.136204 4.755740 4.369450 47 H 4.902371 6.922402 6.029081 4.927153 4.844575 48 H 3.520056 5.196622 4.635340 4.446887 4.747880 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218910063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000024 -0.000014 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1324. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3587 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3450. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1630 132. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000152 -0.000004245 -0.000002120 2 9 -0.000001190 -0.000001878 -0.000000519 3 9 0.000001960 0.000004368 0.000001554 4 8 0.000000742 0.000001203 0.000000491 5 7 -0.000003005 0.000001281 0.000001155 6 7 -0.000002832 0.000001769 0.000002160 7 7 -0.000004415 0.000003167 0.000002780 8 7 0.000000895 -0.000001562 -0.000000948 9 7 0.000001246 0.000001459 0.000000424 10 6 -0.000003664 0.000003344 0.000002729 11 6 -0.000003381 0.000001933 0.000001880 12 6 -0.000002041 -0.000000451 0.000000419 13 6 0.000000053 0.000000002 0.000000182 14 6 0.000000918 -0.000001576 -0.000001013 15 6 0.000002834 -0.000001188 -0.000001516 16 6 0.000000287 -0.000002033 -0.000001302 17 6 0.000000043 -0.000003817 -0.000001889 18 6 0.000000395 -0.000002260 -0.000001151 19 6 0.000001179 0.000000922 0.000000200 20 6 0.000000543 -0.000001411 -0.000000924 21 6 -0.000000178 -0.000002149 -0.000001055 22 6 -0.000000226 -0.000001343 -0.000000623 23 6 0.000000889 0.000000098 -0.000000201 24 6 0.000001601 0.000000939 -0.000000410 25 6 0.000001562 0.000000062 -0.000000402 26 6 0.000000255 0.000000719 0.000000208 27 6 0.000001056 0.000002267 0.000000803 28 6 0.000001223 0.000002831 0.000000965 29 6 0.000000538 0.000001872 0.000000746 30 6 -0.000000202 0.000000261 0.000000167 31 6 -0.000000353 -0.000000327 -0.000000062 32 1 -0.000004070 0.000004196 0.000003384 33 1 -0.000003402 0.000001272 0.000001858 34 1 0.000000732 0.000000906 0.000000125 35 1 0.000000311 -0.000002542 -0.000001324 36 1 -0.000000253 -0.000004890 -0.000002303 37 1 -0.000000861 -0.000003421 -0.000001401 38 1 -0.000000569 -0.000002063 -0.000000794 39 1 0.000002389 0.000002075 0.000000323 40 1 0.000002053 0.000000727 -0.000000247 41 1 0.000001497 0.000003064 0.000001037 42 1 0.000000740 0.000002351 0.000000937 43 1 -0.000000751 -0.000000552 -0.000000029 44 1 -0.000002592 -0.000001318 0.000000190 45 1 -0.000002262 -0.000000831 0.000000264 46 1 0.000003469 -0.000000203 -0.000001158 47 1 0.000003544 -0.000002238 -0.000002219 48 1 0.000003141 -0.000000788 -0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004890 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000108 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 19 106 DE= 5.18D-11 DEPred=-9.67D-12 R=-5.36D+00 Trust test=-5.36D+00 RLast= 8.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00176 0.00254 0.00327 0.00414 0.00690 Eigenvalues --- 0.00946 0.00989 0.01018 0.01344 0.01612 Eigenvalues --- 0.01712 0.01819 0.01935 0.02093 0.02105 Eigenvalues --- 0.02152 0.02160 0.02187 0.02197 0.02204 Eigenvalues --- 0.02210 0.02215 0.02234 0.02236 0.02245 Eigenvalues --- 0.02251 0.02265 0.02269 0.02299 0.02452 Eigenvalues --- 0.02487 0.02798 0.03305 0.03744 0.04553 Eigenvalues --- 0.04968 0.05061 0.05429 0.05557 0.05671 Eigenvalues --- 0.05690 0.05874 0.06546 0.07039 0.07223 Eigenvalues --- 0.08199 0.08264 0.08658 0.09565 0.12726 Eigenvalues --- 0.14743 0.15425 0.15863 0.15944 0.15976 Eigenvalues --- 0.15997 0.15999 0.16001 0.16005 0.16015 Eigenvalues --- 0.16019 0.16039 0.16157 0.16805 0.17481 Eigenvalues --- 0.18914 0.19853 0.21678 0.21985 0.22031 Eigenvalues --- 0.22812 0.22923 0.23331 0.23808 0.24271 Eigenvalues --- 0.24629 0.24653 0.24945 0.24959 0.24989 Eigenvalues --- 0.25119 0.25593 0.25968 0.26577 0.27632 Eigenvalues --- 0.29247 0.29427 0.29609 0.30586 0.31586 Eigenvalues --- 0.33219 0.33949 0.34300 0.34559 0.34622 Eigenvalues --- 0.34663 0.34728 0.35014 0.35398 0.35485 Eigenvalues --- 0.35508 0.35537 0.35559 0.35594 0.35695 Eigenvalues --- 0.35789 0.35897 0.36168 0.36385 0.38046 Eigenvalues --- 0.39273 0.39581 0.40312 0.42549 0.42678 Eigenvalues --- 0.43123 0.43700 0.45808 0.46010 0.46500 Eigenvalues --- 0.46916 0.47097 0.47270 0.47746 0.47861 Eigenvalues --- 0.48073 0.49789 0.50340 0.50763 0.52522 Eigenvalues --- 0.53171 0.54097 0.54420 0.56783 0.60145 Eigenvalues --- 0.64679 0.68942 1.29928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.76687297D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19251 0.80749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 -0.00000 0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 -0.00000 0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 -0.00000 0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 -0.00000 0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 0.00000 -0.00000 2.78619 R32 2.71867 0.00000 -0.00000 0.00000 -0.00000 2.71867 R33 2.64653 0.00000 -0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 -0.00000 -0.00000 0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 -0.00000 0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 -0.00000 0.00000 1.94489 A16 1.90657 -0.00000 -0.00000 0.00000 0.00000 1.90657 A17 1.85649 -0.00000 0.00000 -0.00000 0.00000 1.85649 A18 1.93007 -0.00000 -0.00000 0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 0.00000 1.91530 A22 1.93096 0.00000 -0.00000 0.00000 0.00000 1.93096 A23 1.86501 -0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 -0.00000 -0.00000 0.00000 -0.00000 1.92153 A25 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 0.00000 -0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 0.00000 -0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 -0.00000 0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 -0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 -0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 -0.00000 0.00000 -0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 -0.00000 -0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 -0.00000 0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 -0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 0.00000 2.11156 A44 2.24517 -0.00000 -0.00000 0.00000 -0.00000 2.24517 A45 1.99403 0.00000 0.00000 -0.00000 0.00000 1.99403 A46 2.08461 -0.00000 -0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 -0.00000 -0.00000 0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 -0.00000 0.00000 2.08108 A51 2.10563 -0.00000 -0.00000 0.00000 -0.00000 2.10562 A52 2.09693 0.00000 -0.00000 0.00000 0.00000 2.09693 A53 2.08045 -0.00000 0.00000 -0.00000 0.00000 2.08045 A54 2.08748 -0.00000 -0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 0.00000 -0.00000 0.00000 0.00000 2.10443 A56 2.09123 0.00000 0.00000 -0.00000 0.00000 2.09123 A57 2.09061 0.00000 0.00000 -0.00000 0.00000 2.09061 A58 2.09327 -0.00000 -0.00000 0.00000 -0.00000 2.09327 A59 2.09930 0.00000 0.00000 -0.00000 0.00000 2.09930 A60 2.08849 -0.00000 -0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 0.00000 -0.00000 0.00000 -0.00000 2.09112 A62 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 0.00000 -0.00000 0.00000 -0.00000 2.10432 A64 2.08205 0.00000 -0.00000 0.00000 -0.00000 2.08205 A65 2.09679 -0.00000 0.00000 -0.00000 0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 -0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 A69 2.08818 -0.00000 -0.00000 0.00000 -0.00000 2.08818 A70 2.09347 -0.00000 -0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 -0.00000 -0.00000 0.00000 0.00000 2.07004 A73 2.07329 0.00000 0.00000 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3.13847 0.00000 0.00000 -0.00000 0.00000 3.13847 D117 -0.00019 0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 -0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D121 3.13041 0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.155139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963345 7.934002 6.651640 2 9 0 -2.033485 10.791887 2.892936 3 9 0 2.330439 9.570820 -0.073270 4 8 0 1.107542 8.410838 4.416127 5 7 0 1.139982 11.152630 5.064389 6 7 0 2.168741 10.875925 5.890116 7 7 0 2.738519 12.508550 4.434594 8 7 0 -0.478881 7.355812 6.488331 9 7 0 3.707006 4.241668 12.056714 10 6 0 3.100277 11.713534 5.476459 11 6 0 1.500066 12.121403 4.200880 12 6 0 -0.086703 10.387082 5.130329 13 6 0 -0.047048 9.169788 4.171170 14 6 0 -1.327769 8.298334 4.357737 15 6 0 -1.293602 7.068914 3.440058 16 6 0 -1.457884 7.852546 5.790807 17 6 0 -2.195270 7.250140 8.027591 18 6 0 -0.874474 7.014120 7.766722 19 6 0 2.936077 4.713986 11.333918 20 6 0 0.108862 6.431824 8.698280 21 6 0 -0.140706 6.388297 10.075659 22 6 0 0.780886 5.823547 10.942998 23 6 0 1.975857 5.299549 10.436794 24 6 0 2.241277 5.346966 9.064421 25 6 0 1.310560 5.910777 8.204370 26 6 0 0.048637 9.668730 2.734309 27 6 0 1.163740 9.371496 1.952155 28 6 0 1.248240 9.869674 0.660844 29 6 0 0.260978 10.664943 0.101222 30 6 0 -0.856144 10.968314 0.872961 31 6 0 -0.940070 10.468422 2.161390 32 1 0 4.072576 11.757383 5.945551 33 1 0 0.833754 12.504641 3.439954 34 1 0 1.010899 8.011559 5.298143 35 1 0 -2.196966 8.913807 4.110616 36 1 0 -2.752092 7.042104 8.928926 37 1 0 -1.053374 6.815297 10.477746 38 1 0 0.587745 5.792820 12.009295 39 1 0 3.170497 4.941037 8.680809 40 1 0 1.505589 5.945981 7.138820 41 1 0 1.961105 8.762109 2.357485 42 1 0 0.371489 11.034068 -0.911213 43 1 0 -1.661409 11.585863 0.492828 44 1 0 -0.929922 11.037470 4.890374 45 1 0 -0.180557 10.044673 6.162650 46 1 0 -0.400353 6.477147 3.649381 47 1 0 -2.176666 6.447444 3.604252 48 1 0 -1.273979 7.375088 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812484 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668727 4.225583 4.795386 0.000000 5 N 5.451259 3.862154 5.505893 2.817574 0.000000 6 N 5.964322 5.162252 6.106670 3.061935 1.347863 7 N 7.638916 5.300534 5.396075 4.410405 2.188717 8 N 2.556078 5.210592 7.473496 2.814933 4.366252 9 N 9.345680 12.642525 13.320335 9.083929 10.160887 10 C 7.241093 5.820613 5.998614 4.000388 2.080186 11 C 6.592616 3.995536 5.046123 3.737472 1.346784 12 C 4.075176 2.993285 5.795369 2.416991 1.447469 13 C 4.023019 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438608 3.838770 15 C 3.721650 3.835010 5.633532 2.918726 5.023696 16 C 1.736111 4.167577 7.189663 2.963587 4.262294 17 C 1.717803 6.239778 9.565122 5.029758 5.927386 18 C 2.540270 6.274442 8.847241 4.135903 5.337406 19 C 8.191179 11.527689 12.412880 8.053949 9.164556 20 C 3.985440 7.569797 9.577515 4.821897 6.046022 21 C 4.698978 8.635145 10.919513 6.138330 7.032201 22 C 6.073635 9.869579 11.738882 7.028572 7.942677 23 C 6.757474 10.156299 11.350372 6.832461 7.988741 24 C 6.293040 9.274049 10.067090 5.681488 7.135744 25 C 4.977014 7.951050 9.107986 4.543381 6.112741 26 C 5.237060 2.371049 3.619214 2.352039 2.970230 27 C 6.417506 3.622820 2.345904 2.645218 3.585945 28 C 7.574557 4.074608 1.341414 4.031147 4.587908 29 C 7.795016 3.615845 2.347386 4.941261 5.063942 30 C 6.858606 2.344686 3.605920 4.790696 4.646134 31 C 5.538887 1.354749 4.061480 3.675623 3.636229 32 H 8.038718 6.894535 6.636438 4.725456 3.121263 33 H 6.754527 3.384348 4.815612 4.217476 2.135532 34 H 4.199117 4.773209 5.746700 0.972994 3.152401 35 H 2.829163 2.244249 6.199513 3.356499 4.130040 36 H 2.454820 7.142160 10.642653 6.093896 6.854145 37 H 4.420246 8.619932 11.417839 6.630123 7.275142 38 H 6.774907 10.722384 12.778836 8.048628 8.790009 39 H 7.120350 9.737214 9.938536 5.872207 7.468960 40 H 4.915378 7.350876 8.113821 3.694187 5.616594 41 H 6.586025 4.512588 2.588241 2.256095 3.703534 42 H 8.827699 4.507116 2.584710 5.983616 6.025981 43 H 7.277506 2.555261 4.507296 5.756749 5.379094 44 H 4.107113 2.295195 6.117089 3.357882 2.080395 45 H 3.526748 3.831801 6.739165 2.716424 2.043910 46 H 4.207721 4.675074 5.557533 2.569203 5.122013 47 H 3.480703 4.404618 6.602549 3.911531 5.938933 48 H 4.616652 3.535903 4.887650 3.292832 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445105 6.412504 0.000000 9 N 9.187304 11.286099 7.630625 0.000000 10 C 1.319266 1.359560 5.729224 9.974801 0.000000 11 C 2.202693 1.318435 5.644423 11.343497 2.086656 12 C 2.429664 3.600910 3.344633 10.006655 3.469312 13 C 3.282590 4.356157 2.974260 10.028015 4.252068 14 C 4.606273 5.853762 2.479594 10.053842 5.702871 15 C 5.699468 6.843737 3.168288 10.355972 6.710112 16 C 4.722616 6.413072 1.300666 8.886851 5.981880 17 C 6.062979 8.056226 2.307917 7.753812 7.380582 18 C 5.262732 7.371944 1.381134 6.861521 6.567225 19 C 8.257922 10.411289 6.490062 1.157518 9.128552 20 C 5.646142 7.875323 2.466388 5.387253 6.872057 21 C 6.556761 8.807329 3.730867 4.830888 7.746919 22 C 7.279030 9.533148 4.876362 3.507831 8.363885 23 C 7.197601 9.411576 5.083731 2.596176 8.185870 24 C 6.375803 8.542297 4.250995 3.510536 7.358298 25 C 5.544812 7.731810 2.869671 4.834194 6.657070 26 C 3.988895 4.265092 4.440782 11.390519 4.584007 27 C 4.333690 4.299249 5.228583 11.614020 4.653605 28 C 5.404179 4.840019 6.577389 12.945494 5.479052 29 C 6.098800 5.321203 7.231382 14.002405 6.168820 30 C 5.859207 5.289533 6.687666 13.825572 6.115621 31 C 4.871772 4.781380 5.350089 12.581146 5.372560 32 H 2.098721 2.151035 6.354856 9.693602 1.080432 33 H 3.230820 2.148826 6.125851 12.279286 3.148068 34 H 3.145731 4.894212 2.016431 8.195081 4.254635 35 H 5.106459 6.114421 3.321550 10.946517 6.145306 36 H 6.938815 8.957001 3.349986 7.703600 8.245727 37 H 6.922216 9.127500 4.066649 5.637191 8.139927 38 H 8.110602 10.349056 5.836239 3.483979 9.167640 39 H 6.634333 8.688164 4.894492 3.489082 7.492630 40 H 5.128682 7.204184 2.519698 5.651248 6.210567 41 H 4.121992 4.353685 4.999509 10.842398 4.442592 42 H 7.036561 6.029475 8.306982 15.014310 6.979277 43 H 6.656184 5.978983 7.432211 14.713278 6.893950 44 H 3.259953 3.978602 4.038751 10.910566 4.128325 45 H 2.506882 4.192597 2.724892 9.139366 3.744306 46 H 5.565104 6.844479 2.972853 9.620343 6.558383 47 H 6.612048 7.847644 3.467782 10.532196 7.686547 48 H 6.028858 6.828323 4.173125 11.315526 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823322 3.914571 2.549920 1.534528 0.000000 16 C 5.431434 2.956390 2.519684 1.506435 2.483362 17 C 7.213073 4.762414 4.813719 3.913962 4.678815 18 C 6.666184 4.352933 4.273117 3.670948 4.347263 19 C 10.383264 8.933405 8.947523 8.927208 9.260070 20 C 7.384671 5.330346 5.292965 4.938429 5.479205 21 C 8.371001 6.359991 6.527515 6.144265 6.769313 22 C 9.253991 7.440812 7.598714 7.344158 7.883435 23 C 9.254766 7.635163 7.637339 7.540663 7.923025 24 C 8.372360 6.804362 6.617726 6.603146 6.862502 25 C 7.391597 5.607082 5.360126 5.240018 5.551721 26 C 3.205165 2.505047 1.524031 2.531403 3.009773 27 C 3.568174 3.563119 2.535887 3.625758 3.681613 28 C 4.203041 4.693195 3.806573 4.771997 4.693533 29 C 4.523694 5.048763 4.346820 5.122780 5.147424 30 C 4.237498 4.365209 3.842853 4.415302 4.688996 31 C 3.584150 3.090219 2.554047 3.111838 3.649196 32 H 3.129567 4.454426 5.178357 6.606807 7.553483 33 H 1.081597 2.861585 3.525867 4.817420 5.837189 34 H 4.281832 2.622213 1.931532 2.536922 3.106733 35 H 4.895392 2.768314 2.165949 1.093334 2.160867 36 H 8.138460 5.720360 5.872013 4.950008 5.679400 37 H 8.606617 6.502843 6.806557 6.303110 7.046352 38 H 10.092305 8.299536 8.558217 8.276058 8.865647 39 H 8.626572 7.271496 6.969345 7.084828 7.205658 40 H 6.838666 5.127651 4.648716 4.614749 4.772556 41 H 3.859471 3.810868 2.736482 3.877214 3.825178 42 H 5.346913 6.093337 5.429671 6.175237 6.117887 43 H 4.902182 5.042142 4.687620 5.084947 5.405949 44 H 2.748664 1.091606 2.187454 2.818662 4.240887 45 H 3.314489 1.091668 2.179275 2.761070 4.184079 46 H 5.981084 4.192753 2.765394 2.163005 1.091741 47 H 6.787351 4.713555 3.502545 2.171211 1.092239 48 H 5.787571 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237270 5.764050 10.336348 6.786026 27 C 4.890335 7.259065 6.597025 10.623138 7.434019 28 C 6.140719 8.543341 7.946924 11.972653 8.815745 29 C 6.575366 8.973369 8.566075 12.990131 9.583936 30 C 5.852804 8.173543 7.947322 12.764372 9.096516 31 C 4.503733 6.807730 6.584547 11.501014 7.754052 32 H 6.771831 7.996000 7.091439 8.940669 7.186802 33 H 5.693866 7.604682 7.196165 11.288434 8.065641 34 H 2.522478 4.278921 3.262422 7.142190 3.856185 35 H 2.120273 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772837 4.023320 2.683260 4.600322 2.149140 41 H 4.929958 7.191078 6.352623 9.895162 7.004763 42 H 7.641057 10.040348 9.644634 14.016554 10.657954 43 H 6.484417 8.709544 8.627262 13.634105 9.850250 44 H 3.351607 5.078101 4.946090 9.820981 6.065575 45 H 2.564226 3.917460 3.498402 8.054294 4.423332 46 H 2.756047 4.794577 4.179190 8.561111 5.074715 47 H 2.696660 4.495619 4.398066 9.428295 5.583278 48 H 3.437404 5.712067 5.401927 10.235692 6.524953 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043166 9.094185 9.062682 7.972179 6.755460 27 C 8.751707 9.673147 9.446131 8.242709 7.147610 28 C 10.133503 11.059487 10.815945 9.594848 8.519479 29 C 10.860038 11.885012 11.770825 10.608553 9.453291 30 C 10.304273 11.426029 11.472665 10.406421 9.166398 31 C 8.939914 10.082321 10.183428 9.165267 7.896523 32 H 7.977256 8.427342 8.140707 7.360329 6.849364 33 H 9.076994 10.046665 10.108092 9.211301 8.148990 34 H 5.175503 6.058439 5.889981 4.774802 3.598504 35 H 6.796186 8.068380 8.396181 7.547221 6.170879 36 H 2.926055 4.245386 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344028 9.150907 8.790039 7.531579 6.537535 42 H 11.939719 12.955287 12.815459 11.634110 10.498753 43 H 11.007174 12.180934 12.313811 11.297212 10.025322 44 H 7.008912 8.169830 8.492943 7.736990 6.502716 45 H 5.355587 6.449341 6.740522 6.029428 4.845734 46 H 6.432134 7.417504 7.287118 6.130104 4.898563 47 H 6.784374 7.936848 8.077421 7.109340 5.797399 48 H 7.829518 8.930539 8.921486 7.809966 6.527728 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555775 5.486438 6.282392 7.062428 7.116606 33 H 3.026010 3.484112 3.852052 3.854827 3.435915 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288109 8.332775 9.610358 10.006593 9.160148 37 H 8.325703 9.172538 10.535568 11.145382 10.466056 38 H 10.066712 10.690405 12.076602 12.870375 12.364809 39 H 8.213279 8.302459 9.607620 10.716235 10.653844 40 H 5.948218 6.225151 7.577979 8.564195 8.370341 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949040 4.018685 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350396 3.701921 4.812323 5.528510 5.299702 47 H 4.010669 4.736857 5.666153 6.000052 5.444447 48 H 2.669736 3.181401 3.947200 4.292494 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411546 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436404 4.881004 4.865392 0.000000 35 H 2.792149 7.124609 4.746487 3.537608 0.000000 36 H 7.798886 8.815354 8.533840 5.318132 5.198803 37 H 9.084048 8.440400 9.244479 5.702679 6.800874 38 H 11.008030 9.191792 10.887730 7.081061 8.937802 39 H 9.484280 7.399861 9.493947 5.053156 8.091923 40 H 7.156014 6.464186 7.559695 2.810591 5.629114 41 H 3.371464 5.128762 4.055762 3.180202 4.515089 42 H 3.388367 7.825372 4.616159 6.935453 6.025880 43 H 2.133801 7.914556 3.969326 6.558044 4.529359 44 H 2.787701 5.163009 2.714197 3.617900 2.592946 45 H 4.094693 4.590168 3.807012 2.510078 3.091214 46 H 4.293680 7.291117 6.156100 2.657907 3.062331 47 H 4.447391 8.528198 6.766037 3.933992 2.517889 48 H 3.119816 7.773034 5.643908 3.751427 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309963 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746979 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877826 10.191184 7.486497 5.567696 42 H 11.068914 12.228517 13.944783 11.703262 9.590508 43 H 9.643811 11.082716 13.086140 11.599313 9.274016 44 H 5.966000 7.004335 8.971550 8.267244 6.075400 45 H 4.824987 5.459920 7.269924 6.604376 4.538201 46 H 5.807189 6.867849 8.445875 6.358134 4.011351 47 H 5.388588 6.974382 8.872161 7.525479 5.128707 48 H 6.710520 8.108406 9.923095 8.076566 5.683620 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945763 4.491572 0.000000 45 H 4.550930 7.164021 6.059297 1.779292 0.000000 46 H 3.530797 6.493096 6.136210 4.755739 4.369448 47 H 4.902372 6.922402 6.029080 4.927151 4.844575 48 H 3.520052 5.196624 4.635345 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216608133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000022 0.000011 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2970 882. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000042 -0.000004339 -0.000002118 2 9 -0.000001183 -0.000001840 -0.000000546 3 9 0.000001975 0.000004349 0.000001526 4 8 0.000000732 0.000001259 0.000000405 5 7 -0.000002798 0.000001005 0.000001501 6 7 -0.000003065 0.000002040 0.000001855 7 7 -0.000003967 0.000003180 0.000002854 8 7 0.000000796 -0.000001307 -0.000000863 9 7 0.000001204 0.000001583 0.000000380 10 6 -0.000003783 0.000003243 0.000002753 11 6 -0.000003589 0.000001822 0.000002015 12 6 -0.000001950 -0.000000332 0.000000445 13 6 -0.000000042 0.000000023 0.000000035 14 6 0.000000923 -0.000001540 -0.000001061 15 6 0.000002876 -0.000001168 -0.000001457 16 6 0.000000639 -0.000002234 -0.000001216 17 6 -0.000000014 -0.000003916 -0.000001924 18 6 0.000000454 -0.000002235 -0.000001348 19 6 0.000001140 0.000000861 0.000000176 20 6 0.000000568 -0.000001451 -0.000000853 21 6 -0.000000173 -0.000002246 -0.000001057 22 6 -0.000000050 -0.000001465 -0.000000714 23 6 0.000000877 0.000000142 -0.000000246 24 6 0.000001666 0.000000946 -0.000000099 25 6 0.000001491 0.000000152 -0.000000411 26 6 0.000000224 0.000000669 0.000000249 27 6 0.000001045 0.000002241 0.000000778 28 6 0.000001183 0.000002827 0.000001024 29 6 0.000000577 0.000001867 0.000000737 30 6 -0.000000206 0.000000275 0.000000207 31 6 -0.000000372 -0.000000292 -0.000000041 32 1 -0.000004076 0.000004211 0.000003335 33 1 -0.000003529 0.000001343 0.000001693 34 1 0.000000688 0.000000859 0.000000195 35 1 0.000000316 -0.000002485 -0.000001326 36 1 -0.000000263 -0.000004895 -0.000002324 37 1 -0.000000897 -0.000003473 -0.000001428 38 1 -0.000000581 -0.000002104 -0.000000838 39 1 0.000002364 0.000002168 0.000000340 40 1 0.000002060 0.000000777 -0.000000251 41 1 0.000001513 0.000003030 0.000001028 42 1 0.000000738 0.000002363 0.000000936 43 1 -0.000000723 -0.000000530 -0.000000036 44 1 -0.000002630 -0.000001281 0.000000177 45 1 -0.000002208 -0.000000853 0.000000249 46 1 0.000003452 -0.000000205 -0.000001171 47 1 0.000003511 -0.000002272 -0.000002208 48 1 0.000003124 -0.000000772 -0.000001356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004895 RMS 0.000001852 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 0.000000035 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 19 107 DE= -5.68D-11 DEPred=-5.16D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00173 0.00266 0.00367 0.00411 0.00685 Eigenvalues --- 0.00957 0.01001 0.01050 0.01348 0.01611 Eigenvalues --- 0.01697 0.01818 0.01915 0.02093 0.02104 Eigenvalues --- 0.02151 0.02160 0.02187 0.02198 0.02202 Eigenvalues --- 0.02212 0.02217 0.02230 0.02235 0.02241 Eigenvalues --- 0.02255 0.02266 0.02271 0.02299 0.02441 Eigenvalues --- 0.02486 0.02770 0.03314 0.03787 0.04552 Eigenvalues --- 0.04984 0.05068 0.05437 0.05564 0.05665 Eigenvalues --- 0.05721 0.05892 0.06589 0.06866 0.07499 Eigenvalues --- 0.07987 0.08462 0.08587 0.09505 0.12713 Eigenvalues --- 0.14944 0.15563 0.15855 0.15932 0.15979 Eigenvalues --- 0.15996 0.15998 0.16001 0.16004 0.16010 Eigenvalues --- 0.16017 0.16025 0.16133 0.16848 0.17578 Eigenvalues --- 0.18971 0.19625 0.21745 0.21916 0.22037 Eigenvalues --- 0.22846 0.22949 0.23287 0.23825 0.24106 Eigenvalues --- 0.24623 0.24665 0.24860 0.24957 0.24988 Eigenvalues --- 0.25105 0.25434 0.26001 0.26393 0.27707 Eigenvalues --- 0.29229 0.29430 0.29720 0.30576 0.31764 Eigenvalues --- 0.33223 0.33629 0.34338 0.34540 0.34638 Eigenvalues --- 0.34684 0.34715 0.35011 0.35393 0.35485 Eigenvalues --- 0.35502 0.35539 0.35546 0.35595 0.35695 Eigenvalues --- 0.35798 0.35848 0.36209 0.36352 0.37901 Eigenvalues --- 0.38711 0.39230 0.40223 0.42526 0.42684 Eigenvalues --- 0.43015 0.43654 0.45811 0.45941 0.46480 Eigenvalues --- 0.46903 0.47092 0.47317 0.47471 0.47825 Eigenvalues --- 0.48090 0.48576 0.50247 0.50620 0.52797 Eigenvalues --- 0.53080 0.53966 0.54345 0.56821 0.60095 Eigenvalues --- 0.64679 0.68855 1.29729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.65337622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77980 0.22020 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 -0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 0.00000 -0.00000 2.54709 R8 2.54505 0.00000 -0.00000 0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 -0.00000 2.18739 R16 2.04172 0.00000 -0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 0.00000 2.06403 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 -0.00000 0.00000 -0.00000 2.58296 R30 2.04032 0.00000 -0.00000 0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.987255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963348 7.933993 6.651637 2 9 0 -2.033484 10.791890 2.892938 3 9 0 2.330436 9.570818 -0.073272 4 8 0 1.107540 8.410836 4.416125 5 7 0 1.139985 11.152627 5.064390 6 7 0 2.168743 10.875919 5.890117 7 7 0 2.738525 12.508543 4.434596 8 7 0 -0.478881 7.355814 6.488331 9 7 0 3.707009 4.241678 12.056716 10 6 0 3.100282 11.713526 5.476461 11 6 0 1.500072 12.121399 4.200882 12 6 0 -0.086701 10.387081 5.130329 13 6 0 -0.047049 9.169788 4.171170 14 6 0 -1.327771 8.298335 4.357737 15 6 0 -1.293606 7.068916 3.440057 16 6 0 -1.457886 7.852545 5.790806 17 6 0 -2.195273 7.250132 8.027588 18 6 0 -0.874475 7.014118 7.766721 19 6 0 2.936080 4.713994 11.333920 20 6 0 0.108862 6.431824 8.698279 21 6 0 -0.140709 6.388293 10.075658 22 6 0 0.780884 5.823545 10.942998 23 6 0 1.975858 5.299554 10.436795 24 6 0 2.241281 5.346977 9.064423 25 6 0 1.310563 5.910786 8.204371 26 6 0 0.048636 9.668731 2.734309 27 6 0 1.163738 9.371495 1.952154 28 6 0 1.248238 9.869673 0.660843 29 6 0 0.260977 10.664944 0.101222 30 6 0 -0.856145 10.968317 0.872962 31 6 0 -0.940070 10.468424 2.161390 32 1 0 4.072580 11.757372 5.945553 33 1 0 0.833760 12.504640 3.439956 34 1 0 1.010898 8.011558 5.298143 35 1 0 -2.196967 8.913810 4.110617 36 1 0 -2.752095 7.042092 8.928922 37 1 0 -1.053380 6.815287 10.477743 38 1 0 0.587740 5.792814 12.009294 39 1 0 3.170504 4.941054 8.680812 40 1 0 1.505595 5.945993 7.138821 41 1 0 1.961102 8.762106 2.357483 42 1 0 0.371488 11.034070 -0.911213 43 1 0 -1.661409 11.585867 0.492829 44 1 0 -0.929919 11.037472 4.890374 45 1 0 -0.180557 10.044672 6.162650 46 1 0 -0.400357 6.477148 3.649378 47 1 0 -2.176671 6.447447 3.604251 48 1 0 -1.273984 7.375091 2.391694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812489 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668728 4.225583 4.795386 0.000000 5 N 5.451266 3.862155 5.505894 2.817573 0.000000 6 N 5.964327 5.162253 6.106672 3.061934 1.347863 7 N 7.638923 5.300535 5.396076 4.410403 2.188717 8 N 2.556078 5.210591 7.473496 2.814931 4.366248 9 N 9.345680 12.642523 13.320334 9.083928 10.160879 10 C 7.241099 5.820615 5.998616 4.000387 2.080186 11 C 6.592623 3.995538 5.046124 3.737471 1.346784 12 C 4.075183 2.993285 5.795370 2.416991 1.447469 13 C 4.023022 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438607 3.838770 15 C 3.721646 3.835009 5.633531 2.918726 5.023696 16 C 1.736111 4.167578 7.189663 2.963587 4.262294 17 C 1.717803 6.239781 9.565122 5.029759 5.927390 18 C 2.540270 6.274443 8.847241 4.135903 5.337405 19 C 8.191179 11.527687 12.412880 8.053948 9.164549 20 C 3.985440 7.569796 9.577515 4.821897 6.046019 21 C 4.698978 8.635145 10.919515 6.138331 7.032201 22 C 6.073635 9.869579 11.738883 7.028573 7.942675 23 C 6.757474 10.156297 11.350372 6.832460 7.988735 24 C 6.293040 9.274046 10.067087 5.681485 7.135733 25 C 4.977014 7.951048 9.107983 4.543377 6.112731 26 C 5.237063 2.371049 3.619214 2.352039 2.970230 27 C 6.417507 3.622820 2.345904 2.645218 3.585946 28 C 7.574558 4.074608 1.341414 4.031147 4.587909 29 C 7.795017 3.615845 2.347386 4.941261 5.063943 30 C 6.858608 2.344686 3.605920 4.790697 4.646135 31 C 5.538890 1.354749 4.061480 3.675623 3.636230 32 H 8.038723 6.894536 6.636440 4.725454 3.121263 33 H 6.754535 3.384351 4.815612 4.217475 2.135532 34 H 4.199119 4.773209 5.746701 0.972994 3.152398 35 H 2.829163 2.244250 6.199513 3.356499 4.130040 36 H 2.454820 7.142163 10.642654 6.093897 6.854151 37 H 4.420246 8.619934 11.417841 6.630126 7.275147 38 H 6.774907 10.722385 12.778838 8.048630 8.790009 39 H 7.120350 9.737210 9.938532 5.872202 7.468946 40 H 4.915378 7.350873 8.113816 3.694181 5.616580 41 H 6.586026 4.512588 2.588241 2.256095 3.703534 42 H 8.827701 4.507116 2.584710 5.983616 6.025983 43 H 7.277509 2.555261 4.507296 5.756749 5.379096 44 H 4.107123 2.295195 6.117089 3.357882 2.080395 45 H 3.526755 3.831800 6.739165 2.716425 2.043910 46 H 4.207717 4.675073 5.557531 2.569203 5.122013 47 H 3.480696 4.404618 6.602548 3.911531 5.938933 48 H 4.616648 3.535902 4.887649 3.292832 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445100 6.412499 0.000000 9 N 9.187294 11.286086 7.630625 0.000000 10 C 1.319266 1.359560 5.729218 9.974788 0.000000 11 C 2.202693 1.318435 5.644420 11.343487 2.086656 12 C 2.429664 3.600910 3.344631 10.006651 3.469312 13 C 3.282590 4.356157 2.974259 10.028014 4.252068 14 C 4.606272 5.853761 2.479595 10.053843 5.702870 15 C 5.699468 6.843737 3.168290 10.355976 6.710112 16 C 4.722615 6.413072 1.300666 8.886851 5.981879 17 C 6.062982 8.056230 2.307917 7.753812 7.380585 18 C 5.262730 7.371943 1.381134 6.861522 6.567223 19 C 8.257912 10.411277 6.490062 1.157518 9.128540 20 C 5.646137 7.875318 2.466388 5.387253 6.872051 21 C 6.556761 8.807328 3.730867 4.830889 7.746918 22 C 7.279027 9.533145 4.876362 3.507831 8.363881 23 C 7.197592 9.411566 5.083731 2.596176 8.185859 24 C 6.375789 8.542282 4.250995 3.510536 7.358281 25 C 5.544799 7.731797 2.869671 4.834194 6.657056 26 C 3.988895 4.265092 4.440782 11.390517 4.584008 27 C 4.333691 4.299249 5.228582 11.614019 4.653606 28 C 5.404180 4.840020 6.577388 12.945493 5.479054 29 C 6.098802 5.321205 7.231382 14.002404 6.168822 30 C 5.859209 5.289535 6.687665 13.825570 6.115623 31 C 4.871773 4.781382 5.350089 12.581144 5.372561 32 H 2.098721 2.151035 6.354850 9.693586 1.080432 33 H 3.230820 2.148826 6.125849 12.279277 3.148068 34 H 3.145728 4.894209 2.016430 8.195080 4.254631 35 H 5.106458 6.114421 3.321550 10.946517 6.145306 36 H 6.938820 8.957007 3.349986 7.703599 8.245733 37 H 6.922220 9.127505 4.066649 5.637191 8.139932 38 H 8.110601 10.349055 5.836239 3.483979 9.167639 39 H 6.634314 8.688144 4.894492 3.489082 7.492608 40 H 5.128665 7.204167 2.519698 5.651248 6.210548 41 H 4.121992 4.353685 4.999508 10.842398 4.442593 42 H 7.036563 6.029478 8.306981 15.014309 6.979280 43 H 6.656185 5.978986 7.432211 14.713276 6.893952 44 H 3.259953 3.978602 4.038750 10.910562 4.128325 45 H 2.506882 4.192597 2.724889 9.139361 3.744307 46 H 5.565103 6.844478 2.972856 9.620349 6.558381 47 H 6.612047 7.847643 3.467785 10.532201 7.686546 48 H 6.028858 6.828323 4.173128 11.315530 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757848 2.549512 1.560284 0.000000 15 C 5.823322 3.914571 2.549920 1.534528 0.000000 16 C 5.431435 2.956391 2.519684 1.506435 2.483362 17 C 7.213078 4.762419 4.813720 3.913962 4.678812 18 C 6.666183 4.352934 4.273118 3.670948 4.347263 19 C 10.383255 8.933401 8.947522 8.927209 9.260074 20 C 7.384667 5.330344 5.292964 4.938429 5.479207 21 C 8.371001 6.359992 6.527516 6.144265 6.769314 22 C 9.253989 7.440812 7.598714 7.344159 7.883437 23 C 9.254758 7.635160 7.637337 7.540663 7.923029 24 C 8.372348 6.804355 6.617723 6.603146 6.862506 25 C 7.391587 5.607076 5.360123 5.240018 5.551725 26 C 3.205165 2.505047 1.524031 2.531403 3.009773 27 C 3.568175 3.563119 2.535887 3.625758 3.681612 28 C 4.203042 4.693195 3.806574 4.771996 4.693532 29 C 4.523696 5.048763 4.346820 5.122780 5.147423 30 C 4.237500 4.365209 3.842853 4.415302 4.688995 31 C 3.584152 3.090219 2.554047 3.111838 3.649196 32 H 3.129567 4.454426 5.178356 6.606806 7.553482 33 H 1.081597 2.861584 3.525867 4.817420 5.837190 34 H 4.281829 2.622212 1.931532 2.536923 3.106734 35 H 4.895392 2.768314 2.165949 1.093334 2.160867 36 H 8.138467 5.720366 5.872015 4.950008 5.679397 37 H 8.606621 6.502847 6.806559 6.303110 7.046352 38 H 10.092306 8.299537 8.558218 8.276058 8.865649 39 H 8.626556 7.271487 6.969341 7.084828 7.205664 40 H 6.838652 5.127642 4.648711 4.614749 4.772561 41 H 3.859471 3.810869 2.736482 3.877214 3.825178 42 H 5.346915 6.093337 5.429672 6.175237 6.117886 43 H 4.902184 5.042142 4.687620 5.084948 5.405948 44 H 2.748664 1.091606 2.187454 2.818662 4.240887 45 H 3.314489 1.091668 2.179275 2.761069 4.184079 46 H 5.981083 4.192753 2.765394 2.163005 1.091741 47 H 6.787351 4.713555 3.502545 2.171211 1.092239 48 H 5.787571 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721980 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237272 5.764051 10.336347 6.786025 27 C 4.890335 7.259066 6.597025 10.623137 7.434019 28 C 6.140719 8.543342 7.946924 11.972652 8.815745 29 C 6.575366 8.973370 8.566076 12.990130 9.583936 30 C 5.852804 8.173545 7.947323 12.764371 9.096515 31 C 4.503733 6.807732 6.584547 11.501013 7.754051 32 H 6.771829 7.996003 7.091436 8.940654 7.186795 33 H 5.693867 7.604687 7.196165 11.288426 8.065639 34 H 2.522478 4.278922 3.262422 7.142189 3.856185 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772838 4.023320 2.683260 4.600322 2.149140 41 H 4.929958 7.191079 6.352623 9.895161 7.004763 42 H 7.641058 10.040349 9.644634 14.016553 10.657953 43 H 6.484418 8.709546 8.627262 13.634104 9.850250 44 H 3.351609 5.078107 4.946091 9.820977 6.065575 45 H 2.564226 3.917465 3.498403 8.054290 4.423330 46 H 2.756047 4.794575 4.179191 8.561116 5.074718 47 H 2.696660 4.495615 4.398066 9.428301 5.583281 48 H 3.437404 5.712065 5.401928 10.235696 6.524955 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043167 9.094186 9.062681 7.972176 6.755457 27 C 8.751708 9.673148 9.446130 8.242707 7.147607 28 C 10.133504 11.059488 10.815944 9.594845 8.519477 29 C 10.860039 11.885013 11.770824 10.608550 9.453289 30 C 10.304274 11.426029 11.472664 10.406418 9.166395 31 C 8.939914 10.082321 10.183426 9.165264 7.896520 32 H 7.977254 8.427338 8.140695 7.360311 6.849348 33 H 9.076994 10.046664 10.108086 9.211291 8.148982 34 H 5.175504 6.058440 5.889980 4.774799 3.598501 35 H 6.796186 8.068380 8.396180 7.547220 6.170879 36 H 2.926054 4.245386 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344029 9.150908 8.790038 7.531577 6.537533 42 H 11.939720 12.955287 12.815458 11.634107 10.498751 43 H 11.007175 12.180934 12.313809 11.297210 10.025320 44 H 7.008914 8.169830 8.492940 7.736984 6.502711 45 H 5.355588 6.449341 6.740518 6.029422 4.845728 46 H 6.432136 7.417507 7.287123 6.130110 4.898569 47 H 6.784374 7.936849 8.077426 7.109346 5.797405 48 H 7.829520 8.930541 8.921490 7.809971 6.527732 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555775 5.486439 6.282394 7.062430 7.116608 33 H 3.026010 3.484112 3.852053 3.854828 3.435917 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018287 4.062168 36 H 7.288111 8.332776 9.610359 10.006594 9.160150 37 H 8.325705 9.172540 10.535571 11.145384 10.466059 38 H 10.066714 10.690407 12.076604 12.870377 12.364810 39 H 8.213275 8.302455 9.607616 10.716232 10.653840 40 H 5.948213 6.225147 7.577974 8.564191 8.370337 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973917 4.898679 4.949039 4.018684 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350395 3.701920 4.812321 5.528509 5.299701 47 H 4.010668 4.736857 5.666152 6.000051 5.444446 48 H 2.669736 3.181401 3.947200 4.292493 3.923316 31 32 33 34 35 31 C 0.000000 32 H 6.411547 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.881000 4.865390 0.000000 35 H 2.792149 7.124609 4.746488 3.537608 0.000000 36 H 7.798889 8.815359 8.533846 5.318133 5.198803 37 H 9.084051 8.440405 9.244484 5.702682 6.800874 38 H 11.008031 9.191791 10.887731 7.081062 8.937802 39 H 9.484276 7.399836 9.493933 5.053152 8.091923 40 H 7.156010 6.464165 7.559684 2.810584 5.629114 41 H 3.371464 5.128762 4.055762 3.180203 4.515089 42 H 3.388367 7.825375 4.616161 6.935453 6.025880 43 H 2.133801 7.914559 3.969328 6.558044 4.529360 44 H 2.787700 5.163009 2.714196 3.617900 2.592946 45 H 4.094692 4.590168 3.807012 2.510078 3.091213 46 H 4.293679 7.291115 6.156100 2.657909 3.062331 47 H 4.447391 8.528196 6.766038 3.933994 2.517889 48 H 3.119815 7.773033 5.643909 3.751429 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877829 10.191186 7.486493 5.567691 42 H 11.068916 12.228520 13.944785 11.703259 9.590504 43 H 9.643814 11.082718 13.086141 11.599309 9.274012 44 H 5.966008 7.004340 8.971552 8.267236 6.075393 45 H 4.824993 5.459925 7.269926 6.604367 4.538192 46 H 5.807186 6.867849 8.445877 6.358141 4.011358 47 H 5.388583 6.974380 8.872162 7.525488 5.128715 48 H 6.710518 8.108406 9.923097 8.076572 5.683625 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945762 4.491572 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530796 6.493094 6.136209 4.755740 4.369448 47 H 4.902371 6.922401 6.029080 4.927152 4.844575 48 H 3.520051 5.196623 4.635344 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216888108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000003 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2201 1155. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000061 -0.000004221 -0.000002070 2 9 -0.000001197 -0.000001858 -0.000000554 3 9 0.000001982 0.000004373 0.000001545 4 8 0.000000755 0.000001305 0.000000408 5 7 -0.000002760 0.000000907 0.000001593 6 7 -0.000003123 0.000002097 0.000001738 7 7 -0.000003886 0.000003265 0.000002904 8 7 0.000000701 -0.000001434 -0.000000848 9 7 0.000001167 0.000001551 0.000000353 10 6 -0.000003817 0.000003239 0.000002789 11 6 -0.000003607 0.000001732 0.000002007 12 6 -0.000001903 -0.000000305 0.000000446 13 6 -0.000000041 0.000000020 0.000000027 14 6 0.000000885 -0.000001584 -0.000001111 15 6 0.000002888 -0.000001165 -0.000001454 16 6 0.000000720 -0.000002302 -0.000001208 17 6 0.000000013 -0.000003874 -0.000001874 18 6 0.000000494 -0.000002204 -0.000001451 19 6 0.000001294 0.000000803 0.000000313 20 6 0.000000569 -0.000001450 -0.000000820 21 6 -0.000000150 -0.000002190 -0.000001095 22 6 -0.000000134 -0.000001371 -0.000000683 23 6 0.000000821 0.000000159 -0.000000292 24 6 0.000001655 0.000000883 -0.000000211 25 6 0.000001427 0.000000147 -0.000000424 26 6 0.000000212 0.000000662 0.000000273 27 6 0.000001072 0.000002253 0.000000775 28 6 0.000001189 0.000002821 0.000001010 29 6 0.000000572 0.000001867 0.000000743 30 6 -0.000000211 0.000000251 0.000000195 31 6 -0.000000387 -0.000000276 -0.000000048 32 1 -0.000004079 0.000004233 0.000003333 33 1 -0.000003555 0.000001354 0.000001650 34 1 0.000000688 0.000000844 0.000000202 35 1 0.000000304 -0.000002474 -0.000001329 36 1 -0.000000260 -0.000004864 -0.000002325 37 1 -0.000000858 -0.000003437 -0.000001419 38 1 -0.000000550 -0.000002077 -0.000000810 39 1 0.000002361 0.000002109 0.000000343 40 1 0.000002048 0.000000740 -0.000000238 41 1 0.000001526 0.000003041 0.000001040 42 1 0.000000737 0.000002360 0.000000936 43 1 -0.000000728 -0.000000545 -0.000000041 44 1 -0.000002648 -0.000001282 0.000000171 45 1 -0.000002203 -0.000000858 0.000000247 46 1 0.000003448 -0.000000200 -0.000001168 47 1 0.000003509 -0.000002273 -0.000002207 48 1 0.000003124 -0.000000772 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004864 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000078 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 19 108 DE= 3.37D-11 DEPred=-3.99D-12 R=-8.44D+00 Trust test=-8.44D+00 RLast= 1.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00146 0.00260 0.00338 0.00409 0.00692 Eigenvalues --- 0.00942 0.00988 0.01018 0.01343 0.01612 Eigenvalues --- 0.01716 0.01819 0.01929 0.02095 0.02105 Eigenvalues --- 0.02152 0.02160 0.02187 0.02198 0.02204 Eigenvalues --- 0.02211 0.02215 0.02233 0.02235 0.02245 Eigenvalues --- 0.02250 0.02265 0.02268 0.02298 0.02448 Eigenvalues --- 0.02487 0.02814 0.03292 0.03711 0.04560 Eigenvalues --- 0.04988 0.05104 0.05434 0.05559 0.05666 Eigenvalues --- 0.05691 0.05888 0.06610 0.07004 0.07264 Eigenvalues --- 0.08141 0.08467 0.08626 0.09632 0.12718 Eigenvalues --- 0.14780 0.15527 0.15867 0.15943 0.15978 Eigenvalues --- 0.15994 0.15999 0.16001 0.16005 0.16015 Eigenvalues --- 0.16017 0.16038 0.16140 0.16845 0.17541 Eigenvalues --- 0.18921 0.19802 0.21675 0.22003 0.22046 Eigenvalues --- 0.22795 0.22930 0.23328 0.23824 0.24238 Eigenvalues --- 0.24629 0.24672 0.24875 0.24956 0.24986 Eigenvalues --- 0.25085 0.25538 0.26045 0.26525 0.27679 Eigenvalues --- 0.29252 0.29398 0.29809 0.30632 0.31636 Eigenvalues --- 0.33212 0.33887 0.34377 0.34568 0.34613 Eigenvalues --- 0.34679 0.34726 0.35013 0.35397 0.35486 Eigenvalues --- 0.35507 0.35538 0.35558 0.35597 0.35698 Eigenvalues --- 0.35794 0.35843 0.36165 0.36397 0.38020 Eigenvalues --- 0.38921 0.39353 0.40166 0.42549 0.42668 Eigenvalues --- 0.43157 0.43799 0.45812 0.45984 0.46514 Eigenvalues --- 0.46929 0.47159 0.47304 0.47699 0.47812 Eigenvalues --- 0.48071 0.49284 0.50388 0.50606 0.52816 Eigenvalues --- 0.53207 0.54008 0.54290 0.56910 0.60155 Eigenvalues --- 0.64659 0.68610 1.29838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.42531971D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30093 0.69907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 -0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 -0.00000 0.00000 -0.00000 2.53490 R5 2.65174 0.00000 -0.00000 0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 -0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R17 2.04392 0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 -0.00000 0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 0.00000 2.94851 R22 2.88000 0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 -0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 -0.00000 0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 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3.13890 D97 -0.00031 -0.00000 -0.00000 0.00000 -0.00000 -0.00031 D98 -3.13493 0.00000 -0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 -0.00000 -0.00000 0.00000 0.00000 3.13849 D100 0.00387 0.00000 -0.00000 0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 0.00000 0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 -0.00000 -0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 -0.00000 0.00000 -0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 -0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 -0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.102048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963346 7.934000 6.651640 2 9 0 -2.033485 10.791888 2.892935 3 9 0 2.330438 9.570820 -0.073271 4 8 0 1.107540 8.410838 4.416126 5 7 0 1.139982 11.152628 5.064390 6 7 0 2.168739 10.875923 5.890120 7 7 0 2.738523 12.508544 4.434597 8 7 0 -0.478881 7.355813 6.488330 9 7 0 3.707008 4.241672 12.056714 10 6 0 3.100278 11.713530 5.476464 11 6 0 1.500070 12.121399 4.200881 12 6 0 -0.086703 10.387083 5.130328 13 6 0 -0.047050 9.169788 4.171170 14 6 0 -1.327771 8.298334 4.357737 15 6 0 -1.293604 7.068915 3.440058 16 6 0 -1.457885 7.852546 5.790807 17 6 0 -2.195271 7.250138 8.027590 18 6 0 -0.874474 7.014120 7.766722 19 6 0 2.936079 4.713989 11.333918 20 6 0 0.108863 6.431824 8.698279 21 6 0 -0.140707 6.388296 10.075658 22 6 0 0.780886 5.823547 10.942997 23 6 0 1.975858 5.299551 10.436794 24 6 0 2.241279 5.346970 9.064420 25 6 0 1.310561 5.910781 8.204370 26 6 0 0.048636 9.668731 2.734308 27 6 0 1.163739 9.371496 1.952154 28 6 0 1.248240 9.869673 0.660844 29 6 0 0.260978 10.664943 0.101222 30 6 0 -0.856145 10.968315 0.872961 31 6 0 -0.940071 10.468422 2.161389 32 1 0 4.072575 11.757377 5.945558 33 1 0 0.833761 12.504638 3.439953 34 1 0 1.010898 8.011559 5.298143 35 1 0 -2.196967 8.913808 4.110616 36 1 0 -2.752092 7.042101 8.928925 37 1 0 -1.053376 6.815293 10.477745 38 1 0 0.587744 5.792818 12.009294 39 1 0 3.170500 4.941044 8.680809 40 1 0 1.505591 5.945986 7.138820 41 1 0 1.961104 8.762108 2.357485 42 1 0 0.371489 11.034068 -0.911213 43 1 0 -1.661410 11.585864 0.492827 44 1 0 -0.929922 11.037472 4.890372 45 1 0 -0.180560 10.044674 6.162649 46 1 0 -0.400355 6.477148 3.649380 47 1 0 -2.176668 6.447445 3.604252 48 1 0 -1.273981 7.375089 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812486 0.000000 3 F 8.713653 5.416015 0.000000 4 O 4.668727 4.225583 4.795386 0.000000 5 N 5.451260 3.862156 5.505893 2.817572 0.000000 6 N 5.964321 5.162254 6.106674 3.061935 1.347863 7 N 7.638917 5.300538 5.396075 4.410402 2.188717 8 N 2.556078 5.210593 7.473496 2.814932 4.366249 9 N 9.345680 12.642525 13.320333 9.083928 10.160883 10 C 7.241093 5.820616 5.998618 4.000387 2.080186 11 C 6.592618 3.995540 5.046122 3.737470 1.346784 12 C 4.075178 2.993285 5.795369 2.416991 1.447469 13 C 4.023020 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885197 2.438607 3.838770 15 C 3.721649 3.835009 5.633532 2.918726 5.023695 16 C 1.736111 4.167578 7.189663 2.963586 4.262293 17 C 1.717803 6.239780 9.565122 5.029757 5.927386 18 C 2.540270 6.274443 8.847240 4.135903 5.337404 19 C 8.191179 11.527689 12.412878 8.053948 9.164552 20 C 3.985440 7.569797 9.577514 4.821896 6.046019 21 C 4.698978 8.635146 10.919513 6.138330 7.032200 22 C 6.073635 9.869580 11.738881 7.028572 7.942675 23 C 6.757474 10.156299 11.350371 6.832460 7.988737 24 C 6.293040 9.274048 10.067087 5.681486 7.135738 25 C 4.977014 7.951050 9.107984 4.543379 6.112736 26 C 5.237061 2.371049 3.619214 2.352039 2.970231 27 C 6.417506 3.622820 2.345904 2.645218 3.585946 28 C 7.574557 4.074608 1.341414 4.031147 4.587909 29 C 7.795017 3.615845 2.347386 4.941261 5.063944 30 C 6.858607 2.344686 3.605920 4.790696 4.646136 31 C 5.538889 1.354749 4.061480 3.675623 3.636231 32 H 8.038716 6.894538 6.636443 4.725455 3.121263 33 H 6.754531 3.384353 4.815607 4.217472 2.135533 34 H 4.199117 4.773209 5.746701 0.972994 3.152399 35 H 2.829163 2.244250 6.199514 3.356499 4.130040 36 H 2.454820 7.142162 10.642653 6.093895 6.854146 37 H 4.420246 8.619934 11.417839 6.630123 7.275143 38 H 6.774907 10.722386 12.778836 8.048628 8.790008 39 H 7.120350 9.737213 9.938532 5.872204 7.468954 40 H 4.915378 7.350875 8.113818 3.694184 5.616587 41 H 6.586026 4.512588 2.588241 2.256095 3.703534 42 H 8.827700 4.507116 2.584710 5.983616 6.025983 43 H 7.277508 2.555261 4.507296 5.756749 5.379097 44 H 4.107118 2.295195 6.117088 3.357882 2.080395 45 H 3.526749 3.831800 6.739165 2.716425 2.043910 46 H 4.207720 4.675073 5.557532 2.569203 5.122012 47 H 3.480701 4.404618 6.602549 3.911531 5.938933 48 H 4.616651 3.535902 4.887651 3.292832 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445101 6.412500 0.000000 9 N 9.187298 11.286090 7.630625 0.000000 10 C 1.319265 1.359559 5.729219 9.974792 0.000000 11 C 2.202693 1.318435 5.644421 11.343491 2.086656 12 C 2.429664 3.600910 3.344633 10.006655 3.469312 13 C 3.282591 4.356157 2.974259 10.028015 4.252068 14 C 4.606272 5.853761 2.479595 10.053843 5.702870 15 C 5.699468 6.843737 3.168288 10.355973 6.710112 16 C 4.722613 6.413071 1.300666 8.886851 5.981878 17 C 6.062976 8.056225 2.307917 7.753812 7.380579 18 C 5.262728 7.371941 1.381134 6.861522 6.567221 19 C 8.257916 10.411280 6.490062 1.157518 9.128543 20 C 5.646137 7.875318 2.466388 5.387254 6.872050 21 C 6.556757 8.807325 3.730867 4.830889 7.746915 22 C 7.279026 9.533143 4.876362 3.507831 8.363879 23 C 7.197595 9.411568 5.083731 2.596176 8.185861 24 C 6.375795 8.542287 4.250995 3.510536 7.358287 25 C 5.544805 7.731801 2.869671 4.834194 6.657060 26 C 3.988897 4.265093 4.440782 11.390518 4.584009 27 C 4.333693 4.299249 5.228582 11.614019 4.653608 28 C 5.404182 4.840020 6.577389 12.945493 5.479056 29 C 6.098803 5.321206 7.231382 14.002404 6.168824 30 C 5.859210 5.289537 6.687666 13.825571 6.115625 31 C 4.871775 4.781383 5.350089 12.581145 5.372563 32 H 2.098721 2.151035 6.354851 9.693590 1.080432 33 H 3.230820 2.148826 6.125850 12.279281 3.148068 34 H 3.145729 4.894209 2.016430 8.195080 4.254632 35 H 5.106458 6.114422 3.321550 10.946518 6.145306 36 H 6.938812 8.957000 3.349986 7.703600 8.245725 37 H 6.922214 9.127499 4.066649 5.637191 8.139925 38 H 8.110598 10.349052 5.836239 3.483979 9.167635 39 H 6.634324 8.688152 4.894492 3.489083 7.492618 40 H 5.128674 7.204174 2.519698 5.651248 6.210557 41 H 4.121994 4.353683 4.999508 10.842397 4.442594 42 H 7.036565 6.029479 8.306981 15.014309 6.979282 43 H 6.656187 5.978988 7.432212 14.713278 6.893954 44 H 3.259953 3.978602 4.038753 10.910567 4.128325 45 H 2.506881 4.192597 2.724892 9.139366 3.744306 46 H 5.565104 6.844477 2.972853 9.620345 6.558381 47 H 6.612047 7.847643 3.467783 10.532197 7.686546 48 H 6.028859 6.828324 4.173126 11.315527 6.889994 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823321 3.914571 2.549920 1.534528 0.000000 16 C 5.431434 2.956391 2.519684 1.506435 2.483362 17 C 7.213074 4.762416 4.813719 3.913962 4.678814 18 C 6.666182 4.352934 4.273117 3.670948 4.347263 19 C 10.383259 8.933405 8.947523 8.927208 9.260071 20 C 7.384668 5.330346 5.292965 4.938429 5.479205 21 C 8.370999 6.359992 6.527515 6.144265 6.769313 22 C 9.253989 7.440813 7.598714 7.344158 7.883435 23 C 9.254761 7.635163 7.637338 7.540663 7.923026 24 C 8.372353 6.804360 6.617725 6.603146 6.862503 25 C 7.391591 5.607081 5.360125 5.240018 5.551722 26 C 3.205165 2.505047 1.524031 2.531403 3.009773 27 C 3.568173 3.563118 2.535887 3.625758 3.681613 28 C 4.203041 4.693195 3.806574 4.771997 4.693533 29 C 4.523696 5.048762 4.346820 5.122780 5.147424 30 C 4.237500 4.365209 3.842853 4.415302 4.688996 31 C 3.584153 3.090219 2.554047 3.111838 3.649196 32 H 3.129567 4.454426 5.178357 6.606806 7.553482 33 H 1.081597 2.861585 3.525866 4.817420 5.837189 34 H 4.281829 2.622213 1.931532 2.536922 3.106733 35 H 4.895393 2.768314 2.165949 1.093334 2.160867 36 H 8.138462 5.720361 5.872014 4.950008 5.679399 37 H 8.606617 6.502845 6.806558 6.303110 7.046352 38 H 10.092304 8.299537 8.558218 8.276058 8.865648 39 H 8.626563 7.271494 6.969343 7.084828 7.205659 40 H 6.838658 5.127648 4.648714 4.614748 4.772557 41 H 3.859469 3.810868 2.736482 3.877214 3.825178 42 H 5.346915 6.093337 5.429671 6.175238 6.117887 43 H 4.902185 5.042142 4.687620 5.084948 5.405949 44 H 2.748664 1.091606 2.187454 2.818663 4.240887 45 H 3.314489 1.091668 2.179275 2.761069 4.184079 46 H 5.981082 4.192753 2.765394 2.163005 1.091741 47 H 6.787351 4.713555 3.502545 2.171211 1.092239 48 H 5.787571 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721980 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456427 2.420365 25 C 4.154520 3.757125 2.486618 3.724069 1.399826 26 C 3.861388 6.237271 5.764050 10.336347 6.786025 27 C 4.890335 7.259065 6.597024 10.623137 7.434019 28 C 6.140719 8.543341 7.946924 11.972652 8.815745 29 C 6.575366 8.973370 8.566075 12.990130 9.583936 30 C 5.852804 8.173544 7.947323 12.764371 9.096516 31 C 4.503733 6.807731 6.584547 11.501014 7.754052 32 H 6.771828 7.995996 7.091433 8.940658 7.186794 33 H 5.693867 7.604684 7.196165 11.288430 8.065640 34 H 2.522477 4.278920 3.262421 7.142189 3.856184 35 H 2.120274 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877934 4.636272 2.673106 3.405342 40 H 3.772837 4.023320 2.683259 4.600322 2.149140 41 H 4.929958 7.191078 6.352622 9.895160 7.004762 42 H 7.641058 10.040348 9.644634 14.016553 10.657953 43 H 6.484418 8.709546 8.627262 13.634105 9.850251 44 H 3.351609 5.078105 4.946092 9.820982 6.065577 45 H 2.564226 3.917460 3.498403 8.054294 4.423332 46 H 2.756047 4.794576 4.179190 8.561112 5.074716 47 H 2.696660 4.495618 4.398065 9.428297 5.583279 48 H 3.437404 5.712067 5.401927 10.235693 6.524953 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043166 9.094185 9.062682 7.972178 6.755458 27 C 8.751707 9.673147 9.446130 8.242707 7.147608 28 C 10.133503 11.059486 10.815944 9.594846 8.519477 29 C 10.860038 11.885012 11.770824 10.608551 9.453290 30 C 10.304274 11.426029 11.472664 10.406419 9.166396 31 C 8.939914 10.082322 10.183427 9.165266 7.896522 32 H 7.977249 8.427334 8.140697 7.360317 6.849353 33 H 9.076994 10.046664 10.108089 9.211295 8.148986 34 H 5.175502 6.058439 5.889980 4.774800 3.598503 35 H 6.796186 8.068380 8.396181 7.547220 6.170879 36 H 2.926054 4.245386 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344027 9.150906 8.790037 7.531577 6.537533 42 H 11.939719 12.955287 12.815457 11.634108 10.498752 43 H 11.007175 12.180935 12.313810 11.297211 10.025321 44 H 7.008915 8.169832 8.492944 7.736990 6.502716 45 H 5.355588 6.449343 6.740522 6.029428 4.845734 46 H 6.432135 7.417505 7.287119 6.130105 4.898564 47 H 6.784374 7.936848 8.077422 7.109341 5.797401 48 H 7.829519 8.930540 8.921487 7.809967 6.527729 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555777 5.486441 6.282396 7.062433 7.116611 33 H 3.026008 3.484108 3.852049 3.854826 3.435916 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020296 4.968305 5.018287 4.062169 36 H 7.288110 8.332775 9.610358 10.006594 9.160149 37 H 8.325704 9.172538 10.535569 11.145383 10.466058 38 H 10.066713 10.690405 12.076603 12.870376 12.364809 39 H 8.213277 8.302456 9.607617 10.716233 10.653842 40 H 5.948215 6.225149 7.577976 8.564193 8.370339 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973917 4.898678 4.949038 4.018684 45 H 3.456499 4.470858 5.686999 6.109058 5.412054 46 H 3.350396 3.701921 4.812322 5.528510 5.299701 47 H 4.010668 4.736857 5.666153 6.000052 5.444447 48 H 2.669736 3.181401 3.947201 4.292494 3.923316 31 32 33 34 35 31 C 0.000000 32 H 6.411549 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.881001 4.865389 0.000000 35 H 2.792149 7.124609 4.746489 3.537608 0.000000 36 H 7.798887 8.815350 8.533843 5.318131 5.198803 37 H 9.084050 8.440396 9.244482 5.702679 6.800874 38 H 11.008030 9.191785 10.887730 7.081061 8.937803 39 H 9.484278 7.399847 9.493939 5.053155 8.091923 40 H 7.156012 6.464174 7.559689 2.810588 5.629114 41 H 3.371465 5.128764 4.055757 3.180202 4.515089 42 H 3.388367 7.825377 4.616158 6.935453 6.025881 43 H 2.133801 7.914561 3.969329 6.558044 4.529360 44 H 2.787700 5.163009 2.714197 3.617901 2.592947 45 H 4.094692 4.590168 3.807013 2.510079 3.091212 46 H 4.293680 7.291115 6.156098 2.657907 3.062331 47 H 4.447391 8.528197 6.766038 3.933992 2.517889 48 H 3.119815 7.773034 5.643908 3.751427 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309962 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877826 10.191184 7.486494 5.567692 42 H 11.068915 12.228519 13.944784 11.703260 9.590506 43 H 9.643813 11.082718 13.086141 11.599311 9.274014 44 H 5.966004 7.004339 8.971553 8.267243 6.075399 45 H 4.824988 5.459923 7.269927 6.604375 4.538200 46 H 5.807188 6.867848 8.445875 6.358136 4.011353 47 H 5.388587 6.974381 8.872161 7.525481 5.128709 48 H 6.710520 8.108406 9.923095 8.076567 5.683621 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945761 4.491571 0.000000 45 H 4.550931 7.164020 6.059296 1.779292 0.000000 46 H 3.530797 6.493095 6.136210 4.755740 4.369448 47 H 4.902372 6.922402 6.029080 4.927152 4.844574 48 H 3.520052 5.196624 4.635345 4.446888 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217066753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000003 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3119 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2752 387. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000037 -0.000004317 -0.000002136 2 9 -0.000001175 -0.000001842 -0.000000543 3 9 0.000001971 0.000004348 0.000001525 4 8 0.000000734 0.000001269 0.000000397 5 7 -0.000002838 0.000001131 0.000001411 6 7 -0.000003002 0.000001944 0.000001919 7 7 -0.000004125 0.000003200 0.000002848 8 7 0.000000774 -0.000001283 -0.000000901 9 7 0.000001228 0.000001552 0.000000407 10 6 -0.000003730 0.000003239 0.000002746 11 6 -0.000003523 0.000001850 0.000001955 12 6 -0.000002036 -0.000000370 0.000000449 13 6 -0.000000006 0.000000024 0.000000033 14 6 0.000000907 -0.000001543 -0.000001033 15 6 0.000002878 -0.000001181 -0.000001475 16 6 0.000000559 -0.000002208 -0.000001317 17 6 -0.000000018 -0.000003924 -0.000001928 18 6 0.000000426 -0.000002258 -0.000001225 19 6 0.000000910 0.000001020 -0.000000045 20 6 0.000000583 -0.000001446 -0.000000890 21 6 -0.000000156 -0.000002265 -0.000000990 22 6 0.000000119 -0.000001544 -0.000000753 23 6 0.000000948 0.000000094 -0.000000174 24 6 0.000001639 0.000000934 0.000000070 25 6 0.000001556 0.000000120 -0.000000374 26 6 0.000000244 0.000000666 0.000000249 27 6 0.000001029 0.000002248 0.000000790 28 6 0.000001188 0.000002821 0.000001031 29 6 0.000000582 0.000001865 0.000000733 30 6 -0.000000212 0.000000281 0.000000200 31 6 -0.000000368 -0.000000302 -0.000000027 32 1 -0.000004074 0.000004206 0.000003338 33 1 -0.000003483 0.000001311 0.000001769 34 1 0.000000707 0.000000860 0.000000194 35 1 0.000000322 -0.000002491 -0.000001314 36 1 -0.000000263 -0.000004901 -0.000002319 37 1 -0.000000912 -0.000003456 -0.000001427 38 1 -0.000000593 -0.000002086 -0.000000883 39 1 0.000002321 0.000002180 0.000000333 40 1 0.000002056 0.000000775 -0.000000274 41 1 0.000001507 0.000003038 0.000001026 42 1 0.000000735 0.000002361 0.000000936 43 1 -0.000000725 -0.000000532 -0.000000038 44 1 -0.000002602 -0.000001291 0.000000192 45 1 -0.000002198 -0.000000847 0.000000250 46 1 0.000003447 -0.000000204 -0.000001174 47 1 0.000003509 -0.000002272 -0.000002209 48 1 0.000003122 -0.000000775 -0.000001349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004901 RMS 0.000001852 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 0.000000033 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 19 109 DE= 1.50D-11 DEPred=-7.10D-12 R=-2.11D+00 Trust test=-2.11D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00181 0.00266 0.00361 0.00417 0.00683 Eigenvalues --- 0.00968 0.01007 0.01058 0.01348 0.01612 Eigenvalues --- 0.01702 0.01819 0.01917 0.02094 0.02105 Eigenvalues --- 0.02151 0.02160 0.02187 0.02198 0.02202 Eigenvalues --- 0.02211 0.02217 0.02231 0.02235 0.02242 Eigenvalues --- 0.02256 0.02266 0.02271 0.02300 0.02443 Eigenvalues --- 0.02486 0.02780 0.03313 0.03763 0.04559 Eigenvalues --- 0.04985 0.05129 0.05436 0.05562 0.05666 Eigenvalues --- 0.05722 0.05904 0.06606 0.06866 0.07455 Eigenvalues --- 0.07986 0.08438 0.08558 0.09516 0.12718 Eigenvalues --- 0.14956 0.15548 0.15853 0.15930 0.15977 Eigenvalues --- 0.15994 0.15998 0.16001 0.16004 0.16012 Eigenvalues --- 0.16016 0.16024 0.16133 0.16839 0.17564 Eigenvalues --- 0.18949 0.19639 0.21711 0.21949 0.22034 Eigenvalues --- 0.22845 0.22937 0.23313 0.23824 0.24137 Eigenvalues --- 0.24628 0.24663 0.24855 0.24963 0.24988 Eigenvalues --- 0.25097 0.25446 0.26013 0.26379 0.27753 Eigenvalues --- 0.29226 0.29427 0.29740 0.30582 0.31837 Eigenvalues --- 0.33214 0.33667 0.34276 0.34547 0.34619 Eigenvalues --- 0.34665 0.34715 0.35012 0.35391 0.35485 Eigenvalues --- 0.35505 0.35538 0.35546 0.35594 0.35694 Eigenvalues --- 0.35796 0.35838 0.36201 0.36347 0.37899 Eigenvalues --- 0.38734 0.39219 0.40214 0.42528 0.42685 Eigenvalues --- 0.43008 0.43744 0.45812 0.45976 0.46477 Eigenvalues --- 0.46923 0.47110 0.47317 0.47481 0.47816 Eigenvalues --- 0.48084 0.48723 0.50324 0.50633 0.52579 Eigenvalues --- 0.53091 0.53959 0.54264 0.56847 0.60085 Eigenvalues --- 0.64705 0.68700 1.29743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.89533696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81022593D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85649 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 -0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 -0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 -0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 -0.00000 0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 0.00000 0.00000 2.10563 A52 2.09693 0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 -0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 0.00000 0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 0.00000 0.00000 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3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.252692D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963360 7.933960 6.651626 2 9 0 -2.033479 10.791903 2.892946 3 9 0 2.330426 9.570813 -0.073278 4 8 0 1.107535 8.410825 4.416119 5 7 0 1.139997 11.152614 5.064392 6 7 0 2.168756 10.875897 5.890114 7 7 0 2.738543 12.508523 4.434598 8 7 0 -0.478883 7.355820 6.488332 9 7 0 3.707019 4.241719 12.056728 10 6 0 3.100299 11.713500 5.476459 11 6 0 1.500087 12.121388 4.200887 12 6 0 -0.086694 10.387076 5.130332 13 6 0 -0.047051 9.169785 4.171169 14 6 0 -1.327777 8.298339 4.357737 15 6 0 -1.293623 7.068924 3.440050 16 6 0 -1.457890 7.852541 5.790804 17 6 0 -2.195283 7.250100 8.027577 18 6 0 -0.874480 7.014109 7.766717 19 6 0 2.936088 4.714026 11.333929 20 6 0 0.108860 6.431825 8.698278 21 6 0 -0.140721 6.388280 10.075654 22 6 0 0.780876 5.823542 10.942997 23 6 0 1.975863 5.299575 10.436801 24 6 0 2.241296 5.347012 9.064430 25 6 0 1.310574 5.910811 8.204376 26 6 0 0.048634 9.668732 2.734309 27 6 0 1.163732 9.371491 1.952151 28 6 0 1.248232 9.869672 0.660841 29 6 0 0.260974 10.664951 0.101225 30 6 0 -0.856144 10.968328 0.872968 31 6 0 -0.940069 10.468432 2.161395 32 1 0 4.072599 11.757338 5.945548 33 1 0 0.833775 12.504635 3.439964 34 1 0 1.010895 8.011552 5.298138 35 1 0 -2.196970 8.913820 4.110623 36 1 0 -2.752108 7.042046 8.928905 37 1 0 -1.053402 6.815255 10.477736 38 1 0 0.587725 5.792800 12.009292 39 1 0 3.170529 4.941108 8.680824 40 1 0 1.505614 5.946029 7.138828 41 1 0 1.961093 8.762097 2.357476 42 1 0 0.371485 11.034079 -0.911209 43 1 0 -1.661405 11.585884 0.492839 44 1 0 -0.929908 11.037472 4.890381 45 1 0 -0.180549 10.044664 6.162652 46 1 0 -0.400376 6.477151 3.649363 47 1 0 -2.176689 6.447458 3.604247 48 1 0 -1.274006 7.375105 2.391689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812504 0.000000 3 F 8.713655 5.416015 0.000000 4 O 4.668734 4.225584 4.795385 0.000000 5 N 5.451292 3.862155 5.505894 2.817573 0.000000 6 N 5.964353 5.162253 6.106671 3.061933 1.347863 7 N 7.638949 5.300536 5.396077 4.410403 2.188717 8 N 2.556078 5.210589 7.473495 2.814929 4.366236 9 N 9.345680 12.642514 13.320334 9.083924 10.160849 10 C 7.241125 5.820615 5.998615 4.000386 2.080186 11 C 6.592650 3.995538 5.046125 3.737471 1.346784 12 C 4.075208 2.993285 5.795370 2.416992 1.447469 13 C 4.023032 2.865488 4.881449 1.403242 2.477608 14 C 2.840745 2.976826 5.885196 2.438607 3.838770 15 C 3.721629 3.835008 5.633529 2.918727 5.023696 16 C 1.736111 4.167581 7.189663 2.963587 4.262297 17 C 1.717803 6.239790 9.565124 5.029763 5.927408 18 C 2.540270 6.274445 8.847241 4.135905 5.337406 19 C 8.191179 11.527679 12.412879 8.053945 9.164521 20 C 3.985440 7.569794 9.577515 4.821896 6.046009 21 C 4.698978 8.635145 10.919519 6.138337 7.032202 22 C 6.073634 9.869576 11.738887 7.028577 7.942668 23 C 6.757474 10.156290 11.350371 6.832458 7.988711 24 C 6.293041 9.274037 10.067082 5.681476 7.135698 25 C 4.977015 7.951041 9.107978 4.543368 6.112700 26 C 5.237071 2.371049 3.619214 2.352038 2.970231 27 C 6.417511 3.622820 2.345904 2.645218 3.585946 28 C 7.574562 4.074608 1.341414 4.031146 4.587910 29 C 7.795024 3.615845 2.347386 4.941260 5.063943 30 C 6.858618 2.344686 3.605920 4.790696 4.646135 31 C 5.538901 1.354749 4.061480 3.675623 3.636230 32 H 8.038749 6.894537 6.636439 4.725453 3.121263 33 H 6.754560 3.384351 4.815615 4.217476 2.135532 34 H 4.199125 4.773209 5.746700 0.972994 3.152392 35 H 2.829165 2.244251 6.199514 3.356498 4.130039 36 H 2.454820 7.142175 10.642655 6.093902 6.854175 37 H 4.420244 8.619938 11.417849 6.630136 7.275162 38 H 6.774906 10.722384 12.778845 8.048636 8.790009 39 H 7.120351 9.737198 9.938522 5.872188 7.468898 40 H 4.915380 7.350863 8.113805 3.694162 5.616537 41 H 6.586028 4.512588 2.588241 2.256094 3.703534 42 H 8.827706 4.507116 2.584710 5.983615 6.025983 43 H 7.277520 2.555261 4.507296 5.756748 5.379096 44 H 4.107152 2.295195 6.117089 3.357882 2.080395 45 H 3.526784 3.831801 6.739165 2.716425 2.043910 46 H 4.207703 4.675070 5.557524 2.569203 5.122012 47 H 3.480669 4.404618 6.602546 3.911531 5.938933 48 H 4.616633 3.535897 4.887650 3.292836 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445087 6.412488 0.000000 9 N 9.187258 11.286048 7.630625 0.000000 10 C 1.319266 1.359559 5.729206 9.974747 0.000000 11 C 2.202693 1.318435 5.644409 11.343455 2.086656 12 C 2.429664 3.600909 3.344620 10.006630 3.469312 13 C 3.282589 4.356157 2.974254 10.028007 4.252067 14 C 4.606271 5.853761 2.479596 10.053845 5.702869 15 C 5.699468 6.843737 3.168301 10.355996 6.710111 16 C 4.722617 6.413074 1.300666 8.886852 5.981881 17 C 6.063001 8.056249 2.307917 7.753812 7.380605 18 C 5.262730 7.371943 1.381134 6.861522 6.567223 19 C 8.257879 10.411243 6.490063 1.157518 9.128503 20 C 5.646125 7.875307 2.466389 5.387253 6.872039 21 C 6.556763 8.807330 3.730867 4.830888 7.746921 22 C 7.279020 9.533137 4.876363 3.507831 8.363873 23 C 7.197564 9.411538 5.083732 2.596176 8.185828 24 C 6.375744 8.542239 4.250996 3.510536 7.358233 25 C 5.544760 7.731761 2.869672 4.834194 6.657015 26 C 3.988894 4.265093 4.440779 11.390512 4.584007 27 C 4.333690 4.299250 5.228580 11.614016 4.653605 28 C 5.404179 4.840021 6.577387 12.945491 5.479053 29 C 6.098801 5.321206 7.231381 14.002400 6.168821 30 C 5.859208 5.289535 6.687664 13.825564 6.115623 31 C 4.871773 4.781382 5.350086 12.581137 5.372561 32 H 2.098721 2.151035 6.354838 9.693540 1.080432 33 H 3.230820 2.148826 6.125840 12.279249 3.148068 34 H 3.145719 4.894203 2.016429 8.195076 4.254624 35 H 5.106456 6.114421 3.321548 10.946516 6.145304 36 H 6.938845 8.957032 3.349986 7.703599 8.245759 37 H 6.922239 9.127523 4.066649 5.637191 8.139952 38 H 8.110602 10.349056 5.836239 3.483978 9.167641 39 H 6.634254 8.688085 4.894493 3.489083 7.492542 40 H 5.128610 7.204117 2.519699 5.651248 6.210492 41 H 4.121991 4.353685 4.999506 10.842397 4.442592 42 H 7.036562 6.029478 8.306980 15.014305 6.979279 43 H 6.656185 5.978986 7.432209 14.713269 6.893952 44 H 3.259953 3.978601 4.038741 10.910541 4.128325 45 H 2.506882 4.192597 2.724877 9.139338 3.744307 46 H 5.565103 6.844476 2.972872 9.620376 6.558380 47 H 6.612046 7.847643 3.467797 10.532224 7.686545 48 H 6.028859 6.828325 4.173137 11.315552 6.889994 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757848 2.549512 1.560283 0.000000 15 C 5.823322 3.914571 2.549920 1.534528 0.000000 16 C 5.431438 2.956395 2.519686 1.506435 2.483361 17 C 7.213096 4.762436 4.813727 3.913962 4.678805 18 C 6.666184 4.352934 4.273119 3.670949 4.347267 19 C 10.383226 8.933382 8.947515 8.927211 9.260093 20 C 7.384657 5.330337 5.292962 4.938431 5.479217 21 C 8.371001 6.359992 6.527518 6.144266 6.769321 22 C 9.253982 7.440806 7.598715 7.344160 7.883447 23 C 9.254734 7.635143 7.637332 7.540665 7.923046 24 C 8.372312 6.804330 6.617713 6.603149 6.862528 25 C 7.391556 5.607054 5.360113 5.240021 5.551745 26 C 3.205166 2.505047 1.524031 2.531403 3.009771 27 C 3.568176 3.563119 2.535887 3.625757 3.681610 28 C 4.203044 4.693195 3.806573 4.771996 4.693529 29 C 4.523697 5.048763 4.346820 5.122780 5.147420 30 C 4.237500 4.365210 3.842853 4.415302 4.688993 31 C 3.584152 3.090219 2.554047 3.111838 3.649194 32 H 3.129567 4.454426 5.178356 6.606805 7.553482 33 H 1.081597 2.861584 3.525868 4.817421 5.837189 34 H 4.281824 2.622208 1.931531 2.536925 3.106742 35 H 4.895392 2.768313 2.165949 1.093334 2.160867 36 H 8.138491 5.720386 5.872024 4.950007 5.679387 37 H 8.606636 6.502858 6.806566 6.303111 7.046352 38 H 10.092305 8.299536 8.558221 8.276060 8.865657 39 H 8.626507 7.271455 6.969326 7.084831 7.205689 40 H 6.838610 5.127611 4.648695 4.614751 4.772586 41 H 3.859472 3.810868 2.736482 3.877213 3.825177 42 H 5.346916 6.093338 5.429672 6.175237 6.117883 43 H 4.902184 5.042142 4.687621 5.084948 5.405946 44 H 2.748663 1.091605 2.187454 2.818663 4.240887 45 H 3.314489 1.091668 2.179275 2.761069 4.184080 46 H 5.981082 4.192753 2.765393 2.163005 1.091741 47 H 6.787351 4.713556 3.502545 2.171212 1.092239 48 H 5.787572 4.240501 2.809421 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538798 4.937615 3.764483 2.456426 2.420365 25 C 4.154521 3.757125 2.486619 3.724069 1.399826 26 C 3.861389 6.237277 5.764052 10.336342 6.786024 27 C 4.890335 7.259069 6.597025 10.623135 7.434018 28 C 6.140719 8.543345 7.946925 11.972650 8.815745 29 C 6.575367 8.973375 8.566077 12.990126 9.583935 30 C 5.852806 8.173551 7.947324 12.764365 9.096514 31 C 4.503735 6.807739 6.584549 11.501007 7.754050 32 H 6.771831 7.996023 7.091436 8.940613 7.186782 33 H 5.693870 7.604704 7.196166 11.288400 8.065630 34 H 2.522480 4.278928 3.262424 7.142185 3.856184 35 H 2.120273 4.255642 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737931 2.724185 4.589582 2.159709 38 H 6.862701 5.071776 4.650708 2.671082 3.405947 39 H 6.184733 5.877934 4.636272 2.673106 3.405342 40 H 3.772839 4.023321 2.683260 4.600322 2.149140 41 H 4.929957 7.191080 6.352623 9.895160 7.004763 42 H 7.641059 10.040353 9.644635 14.016549 10.657953 43 H 6.484420 8.709553 8.627264 13.634097 9.850249 44 H 3.351613 5.078125 4.946093 9.820957 6.065567 45 H 2.564230 3.917485 3.498404 8.054268 4.423320 46 H 2.756049 4.794570 4.179199 8.561142 5.074734 47 H 2.696658 4.495601 4.398068 9.428322 5.583291 48 H 3.437403 5.712058 5.401932 10.235716 6.524965 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043169 9.094187 9.062677 7.972168 6.755449 27 C 8.751712 9.673151 9.446128 8.242700 7.147600 28 C 10.133508 11.059490 10.815942 9.594839 8.519471 29 C 10.860042 11.885014 11.770821 10.608544 9.453283 30 C 10.304276 11.426029 11.472659 10.406410 9.166389 31 C 8.939916 10.082321 10.183422 9.165256 7.896513 32 H 7.977257 8.427329 8.140661 7.360257 6.849304 33 H 9.076995 10.046657 10.108065 9.211260 8.148956 34 H 5.175509 6.058443 5.889977 4.774790 3.598491 35 H 6.796184 8.068378 8.396179 7.547220 6.170878 36 H 2.926053 4.245385 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344034 9.150912 8.790037 7.531570 6.537526 42 H 11.939722 12.955289 12.815455 11.634101 10.498745 43 H 11.007176 12.180933 12.313804 11.297202 10.025314 44 H 7.008913 8.169824 8.492923 7.736961 6.502690 45 H 5.355588 6.449334 6.740499 6.029393 4.845702 46 H 6.432149 7.417524 7.287147 6.130138 4.898595 47 H 6.784378 7.936858 8.077445 7.109372 5.797429 48 H 7.829527 8.930552 8.921507 7.809993 6.527752 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555775 5.486437 6.282392 7.062429 7.116608 33 H 3.026012 3.484114 3.852055 3.854831 3.435918 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020296 4.968306 5.018289 4.062170 36 H 7.288118 8.332780 9.610363 10.006600 9.160158 37 H 8.325712 9.172548 10.535578 11.145390 10.466064 38 H 10.066717 10.690412 12.076609 12.870380 12.364811 39 H 8.213263 8.302444 9.607606 10.716221 10.653829 40 H 5.948201 6.225134 7.577964 8.564182 8.370328 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973917 4.898679 4.949039 4.018684 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350391 3.701914 4.812314 5.528502 5.299695 47 H 4.010668 4.736856 5.666151 6.000051 5.444446 48 H 2.669736 3.181402 3.947200 4.292491 3.923312 31 32 33 34 35 31 C 0.000000 32 H 6.411547 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.880992 4.865386 0.000000 35 H 2.792151 7.124608 4.746488 3.537609 0.000000 36 H 7.798897 8.815386 8.533869 5.318139 5.198804 37 H 9.084056 8.440427 9.244497 5.702691 6.800871 38 H 11.008032 9.191793 10.887730 7.081068 8.937800 39 H 9.484265 7.399761 9.493891 5.053138 8.091923 40 H 7.156000 6.464104 7.559648 2.810564 5.629115 41 H 3.371464 5.128761 4.055764 3.180202 4.515089 42 H 3.388367 7.825373 4.616163 6.935453 6.025882 43 H 2.133801 7.914558 3.969329 6.558044 4.529362 44 H 2.787700 5.163009 2.714195 3.617897 2.592945 45 H 4.094692 4.590169 3.807012 2.510073 3.091211 46 H 4.293675 7.291114 6.156098 2.657918 3.062330 47 H 4.447391 8.528196 6.766039 3.933999 2.517890 48 H 3.119812 7.773035 5.643909 3.751438 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309960 0.000000 38 H 4.712099 2.466653 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267800 8.877837 10.191193 7.486482 5.567677 42 H 11.068921 12.228526 13.944788 11.703249 9.590495 43 H 9.643823 11.082723 13.086142 11.599299 9.274004 44 H 5.966031 7.004349 8.971549 8.267206 6.075366 45 H 4.825017 5.459937 7.269924 6.604331 4.538158 46 H 5.807178 6.867856 8.445892 6.358174 4.011390 47 H 5.388565 6.974375 8.872167 7.525521 5.128747 48 H 6.710508 8.108407 9.923106 8.076599 5.683650 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945762 4.491572 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530791 6.493087 6.136204 4.755739 4.369450 47 H 4.902370 6.922400 6.029080 4.927153 4.844575 48 H 3.520055 5.196621 4.635340 4.446886 4.747880 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217436250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000020 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1107 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3090 1477. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000160 -0.000004255 -0.000002125 2 9 -0.000001164 -0.000001884 -0.000000541 3 9 0.000001987 0.000004374 0.000001537 4 8 0.000000751 0.000001243 0.000000501 5 7 -0.000002939 0.000001210 0.000001117 6 7 -0.000002891 0.000001912 0.000002181 7 7 -0.000004349 0.000003106 0.000002734 8 7 0.000000850 -0.000001517 -0.000001037 9 7 0.000001254 0.000001475 0.000000402 10 6 -0.000003689 0.000003325 0.000002774 11 6 -0.000003330 0.000001977 0.000001952 12 6 -0.000002098 -0.000000494 0.000000418 13 6 0.000000047 0.000000052 0.000000043 14 6 0.000000835 -0.000001608 -0.000000984 15 6 0.000002875 -0.000001167 -0.000001494 16 6 0.000000349 -0.000002074 -0.000001354 17 6 0.000000023 -0.000003795 -0.000001925 18 6 0.000000410 -0.000002312 -0.000001041 19 6 0.000001150 0.000000932 0.000000233 20 6 0.000000586 -0.000001425 -0.000000950 21 6 -0.000000186 -0.000002172 -0.000001083 22 6 -0.000000180 -0.000001361 -0.000000639 23 6 0.000000921 0.000000078 -0.000000251 24 6 0.000001625 0.000000911 -0.000000300 25 6 0.000001490 0.000000122 -0.000000385 26 6 0.000000235 0.000000708 0.000000220 27 6 0.000001015 0.000002280 0.000000806 28 6 0.000001226 0.000002790 0.000001035 29 6 0.000000544 0.000001889 0.000000728 30 6 -0.000000234 0.000000263 0.000000182 31 6 -0.000000347 -0.000000349 0.000000021 32 1 -0.000004089 0.000004210 0.000003363 33 1 -0.000003431 0.000001248 0.000001827 34 1 0.000000728 0.000000878 0.000000168 35 1 0.000000325 -0.000002533 -0.000001323 36 1 -0.000000257 -0.000004870 -0.000002308 37 1 -0.000000863 -0.000003432 -0.000001399 38 1 -0.000000574 -0.000002063 -0.000000797 39 1 0.000002374 0.000002095 0.000000320 40 1 0.000002056 0.000000731 -0.000000258 41 1 0.000001507 0.000003063 0.000001024 42 1 0.000000738 0.000002360 0.000000925 43 1 -0.000000739 -0.000000546 -0.000000044 44 1 -0.000002600 -0.000001289 0.000000185 45 1 -0.000002221 -0.000000852 0.000000276 46 1 0.000003447 -0.000000207 -0.000001169 47 1 0.000003537 -0.000002245 -0.000002214 48 1 0.000003132 -0.000000782 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004870 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000504 RMS 0.000000099 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 19 110 DE= -1.77D-11 DEPred=-7.25D-12 R= 2.45D+00 Trust test= 2.45D+00 RLast= 7.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00190 0.00259 0.00337 0.00421 0.00692 Eigenvalues --- 0.00942 0.01004 0.01038 0.01353 0.01612 Eigenvalues --- 0.01726 0.01822 0.01938 0.02097 0.02106 Eigenvalues --- 0.02152 0.02160 0.02187 0.02198 0.02204 Eigenvalues --- 0.02211 0.02215 0.02233 0.02236 0.02246 Eigenvalues --- 0.02250 0.02265 0.02269 0.02299 0.02451 Eigenvalues --- 0.02487 0.02844 0.03316 0.03743 0.04555 Eigenvalues --- 0.04982 0.05169 0.05420 0.05559 0.05667 Eigenvalues --- 0.05697 0.05892 0.06593 0.07055 0.07258 Eigenvalues --- 0.08147 0.08429 0.08657 0.09578 0.12717 Eigenvalues --- 0.14829 0.15533 0.15865 0.15942 0.15977 Eigenvalues --- 0.15993 0.15999 0.16001 0.16006 0.16014 Eigenvalues --- 0.16018 0.16037 0.16144 0.16844 0.17484 Eigenvalues --- 0.18920 0.19808 0.21704 0.21995 0.22034 Eigenvalues --- 0.22805 0.22931 0.23344 0.23833 0.24232 Eigenvalues --- 0.24630 0.24661 0.24858 0.24968 0.24993 Eigenvalues --- 0.25087 0.25513 0.26015 0.26506 0.27730 Eigenvalues --- 0.29245 0.29393 0.29759 0.30601 0.31768 Eigenvalues --- 0.33238 0.33878 0.34328 0.34573 0.34613 Eigenvalues --- 0.34674 0.34720 0.35015 0.35397 0.35486 Eigenvalues --- 0.35510 0.35538 0.35563 0.35593 0.35694 Eigenvalues --- 0.35789 0.35892 0.36208 0.36368 0.37993 Eigenvalues --- 0.38986 0.39340 0.40169 0.42552 0.42694 Eigenvalues --- 0.43136 0.43781 0.45811 0.46006 0.46512 Eigenvalues --- 0.46928 0.47123 0.47305 0.47711 0.47843 Eigenvalues --- 0.48078 0.49434 0.50395 0.50679 0.52411 Eigenvalues --- 0.53160 0.54045 0.54311 0.56879 0.60121 Eigenvalues --- 0.64688 0.68734 1.29879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.27412494D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19239 0.80761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 -0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53491 0.00000 -0.00000 0.00000 -0.00000 2.53490 R5 2.65174 0.00000 -0.00000 0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 -0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.832822D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963348 7.933992 6.651637 2 9 0 -2.033483 10.791891 2.892939 3 9 0 2.330435 9.570818 -0.073273 4 8 0 1.107541 8.410835 4.416125 5 7 0 1.139986 11.152627 5.064389 6 7 0 2.168746 10.875918 5.890114 7 7 0 2.738524 12.508545 4.434594 8 7 0 -0.478881 7.355815 6.488331 9 7 0 3.707008 4.241678 12.056717 10 6 0 3.100283 11.713527 5.476457 11 6 0 1.500070 12.121401 4.200882 12 6 0 -0.086700 10.387081 5.130330 13 6 0 -0.047049 9.169788 4.171170 14 6 0 -1.327771 8.298335 4.357737 15 6 0 -1.293607 7.068916 3.440057 16 6 0 -1.457885 7.852545 5.790806 17 6 0 -2.195273 7.250131 8.027588 18 6 0 -0.874475 7.014118 7.766721 19 6 0 2.936079 4.713994 11.333921 20 6 0 0.108862 6.431824 8.698280 21 6 0 -0.140710 6.388292 10.075658 22 6 0 0.780883 5.823544 10.942998 23 6 0 1.975858 5.299554 10.436796 24 6 0 2.241282 5.346978 9.064424 25 6 0 1.310564 5.910787 8.204372 26 6 0 0.048636 9.668731 2.734309 27 6 0 1.163738 9.371495 1.952154 28 6 0 1.248238 9.869673 0.660843 29 6 0 0.260976 10.664944 0.101223 30 6 0 -0.856144 10.968317 0.872963 31 6 0 -0.940070 10.468424 2.161391 32 1 0 4.072582 11.757372 5.945548 33 1 0 0.833757 12.504642 3.439958 34 1 0 1.010899 8.011558 5.298142 35 1 0 -2.196966 8.913810 4.110617 36 1 0 -2.752096 7.042090 8.928921 37 1 0 -1.053382 6.815285 10.477743 38 1 0 0.587739 5.792812 12.009294 39 1 0 3.170505 4.941056 8.680813 40 1 0 1.505596 5.945995 7.138822 41 1 0 1.961102 8.762106 2.357483 42 1 0 0.371487 11.034070 -0.911212 43 1 0 -1.661409 11.585868 0.492830 44 1 0 -0.929918 11.037471 4.890376 45 1 0 -0.180555 10.044671 6.162650 46 1 0 -0.400358 6.477148 3.649378 47 1 0 -2.176671 6.447448 3.604251 48 1 0 -1.273984 7.375092 2.391694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812489 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668729 4.225583 4.795386 0.000000 5 N 5.451267 3.862154 5.505893 2.817574 0.000000 6 N 5.964330 5.162252 6.106669 3.061933 1.347863 7 N 7.638924 5.300533 5.396076 4.410405 2.188717 8 N 2.556078 5.210591 7.473496 2.814932 4.366248 9 N 9.345680 12.642522 13.320336 9.083928 10.160879 10 C 7.241102 5.820613 5.998614 4.000388 2.080186 11 C 6.592624 3.995536 5.046125 3.737473 1.346784 12 C 4.075184 2.993285 5.795370 2.416992 1.447469 13 C 4.023022 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438607 3.838770 15 C 3.721645 3.835009 5.633531 2.918726 5.023696 16 C 1.736111 4.167578 7.189663 2.963587 4.262295 17 C 1.717803 6.239781 9.565122 5.029759 5.927392 18 C 2.540270 6.274443 8.847241 4.135904 5.337406 19 C 8.191179 11.527687 12.412881 8.053948 9.164549 20 C 3.985440 7.569796 9.577516 4.821897 6.046020 21 C 4.698978 8.635145 10.919516 6.138332 7.032203 22 C 6.073635 9.869579 11.738884 7.028574 7.942677 23 C 6.757474 10.156297 11.350373 6.832461 7.988735 24 C 6.293040 9.274046 10.067088 5.681485 7.135733 25 C 4.977014 7.951047 9.107984 4.543377 6.112731 26 C 5.237063 2.371049 3.619214 2.352039 2.970230 27 C 6.417507 3.622820 2.345904 2.645218 3.585945 28 C 7.574558 4.074608 1.341414 4.031147 4.587909 29 C 7.795017 3.615845 2.347386 4.941261 5.063942 30 C 6.858608 2.344686 3.605920 4.790696 4.646134 31 C 5.538890 1.354749 4.061480 3.675623 3.636229 32 H 8.038726 6.894535 6.636437 4.725455 3.121263 33 H 6.754534 3.384348 4.815616 4.217478 2.135532 34 H 4.199120 4.773209 5.746701 0.972994 3.152399 35 H 2.829163 2.244249 6.199513 3.356499 4.130040 36 H 2.454820 7.142163 10.642654 6.093897 6.854153 37 H 4.420245 8.619934 11.417842 6.630127 7.275149 38 H 6.774907 10.722385 12.778840 8.048631 8.790011 39 H 7.120350 9.737210 9.938533 5.872202 7.468945 40 H 4.915379 7.350872 8.113817 3.694180 5.616579 41 H 6.586026 4.512588 2.588241 2.256095 3.703534 42 H 8.827701 4.507116 2.584710 5.983616 6.025982 43 H 7.277509 2.555261 4.507296 5.756749 5.379095 44 H 4.107123 2.295195 6.117089 3.357882 2.080395 45 H 3.526757 3.831801 6.739165 2.716425 2.043910 46 H 4.207716 4.675073 5.557531 2.569203 5.122013 47 H 3.480695 4.404618 6.602547 3.911531 5.938933 48 H 4.616647 3.535902 4.887649 3.292832 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445101 6.412500 0.000000 9 N 9.187295 11.286089 7.630625 0.000000 10 C 1.319266 1.359560 5.729220 9.974791 0.000000 11 C 2.202693 1.318435 5.644420 11.343489 2.086656 12 C 2.429664 3.600910 3.344630 10.006650 3.469312 13 C 3.282589 4.356157 2.974258 10.028014 4.252068 14 C 4.606272 5.853762 2.479595 10.053843 5.702870 15 C 5.699467 6.843737 3.168291 10.355977 6.710112 16 C 4.722616 6.413073 1.300666 8.886851 5.981881 17 C 6.062986 8.056232 2.307917 7.753812 7.380589 18 C 5.262732 7.371944 1.381134 6.861521 6.567226 19 C 8.257914 10.411280 6.490062 1.157518 9.128543 20 C 5.646140 7.875321 2.466388 5.387253 6.872054 21 C 6.556764 8.807331 3.730867 4.830888 7.746923 22 C 7.279031 9.533148 4.876363 3.507831 8.363886 23 C 7.197594 9.411569 5.083731 2.596176 8.185862 24 C 6.375789 8.542284 4.250995 3.510536 7.358283 25 C 5.544800 7.731799 2.869671 4.834194 6.657057 26 C 3.988893 4.265092 4.440782 11.390517 4.584006 27 C 4.333689 4.299249 5.228582 11.614020 4.653604 28 C 5.404178 4.840020 6.577389 12.945494 5.479051 29 C 6.098799 5.321204 7.231382 14.002405 6.168819 30 C 5.859207 5.289533 6.687665 13.825571 6.115621 31 C 4.871772 4.781380 5.350088 12.581144 5.372559 32 H 2.098721 2.151035 6.354852 9.693591 1.080432 33 H 3.230820 2.148826 6.125849 12.279279 3.148068 34 H 3.145727 4.894211 2.016431 8.195080 4.254632 35 H 5.106458 6.114421 3.321550 10.946517 6.145305 36 H 6.938824 8.957009 3.349986 7.703599 8.245736 37 H 6.922225 9.127509 4.066649 5.637191 8.139937 38 H 8.110606 10.349059 5.836239 3.483979 9.167644 39 H 6.634314 8.688146 4.894492 3.489082 7.492609 40 H 5.128663 7.204167 2.519698 5.651248 6.210548 41 H 4.121990 4.353686 4.999508 10.842399 4.442591 42 H 7.036561 6.029477 8.306981 15.014309 6.979277 43 H 6.656184 5.978984 7.432211 14.713276 6.893950 44 H 3.259953 3.978601 4.038749 10.910561 4.128325 45 H 2.506882 4.192597 2.724889 9.139360 3.744307 46 H 5.565103 6.844479 2.972857 9.620350 6.558382 47 H 6.612047 7.847644 3.467786 10.532202 7.686546 48 H 6.028857 6.828324 4.173128 11.315531 6.889992 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823322 3.914571 2.549920 1.534528 0.000000 16 C 5.431435 2.956391 2.519684 1.506435 2.483362 17 C 7.213079 4.762420 4.813721 3.913962 4.678812 18 C 6.666184 4.352933 4.273118 3.670949 4.347264 19 C 10.383257 8.933401 8.947522 8.927209 9.260075 20 C 7.384668 5.330344 5.292965 4.938430 5.479207 21 C 8.371003 6.359992 6.527516 6.144265 6.769315 22 C 9.253991 7.440812 7.598715 7.344159 7.883437 23 C 9.254760 7.635159 7.637337 7.540663 7.923030 24 C 8.372349 6.804354 6.617723 6.603146 6.862508 25 C 7.391588 5.607075 5.360123 5.240019 5.551726 26 C 3.205166 2.505047 1.524031 2.531403 3.009773 27 C 3.568176 3.563119 2.535887 3.625758 3.681612 28 C 4.203043 4.693195 3.806574 4.771996 4.693532 29 C 4.523696 5.048763 4.346820 5.122780 5.147423 30 C 4.237499 4.365210 3.842853 4.415302 4.688995 31 C 3.584151 3.090219 2.554047 3.111838 3.649196 32 H 3.129567 4.454426 5.178356 6.606807 7.553482 33 H 1.081597 2.861584 3.525868 4.817420 5.837191 34 H 4.281831 2.622212 1.931532 2.536923 3.106735 35 H 4.895392 2.768314 2.165949 1.093334 2.160867 36 H 8.138468 5.720367 5.872016 4.950008 5.679396 37 H 8.606623 6.502848 6.806560 6.303111 7.046352 38 H 10.092308 8.299538 8.558219 8.276059 8.865649 39 H 8.626557 7.271486 6.969340 7.084828 7.205665 40 H 6.838652 5.127640 4.648710 4.614749 4.772563 41 H 3.859473 3.810868 2.736482 3.877214 3.825178 42 H 5.346915 6.093338 5.429672 6.175237 6.117886 43 H 4.902183 5.042142 4.687620 5.084947 5.405948 44 H 2.748663 1.091605 2.187454 2.818662 4.240887 45 H 3.314489 1.091668 2.179275 2.761070 4.184079 46 H 5.981085 4.192753 2.765394 2.163005 1.091741 47 H 6.787351 4.713556 3.502545 2.171211 1.092239 48 H 5.787572 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237272 5.764051 10.336347 6.786026 27 C 4.890335 7.259066 6.597025 10.623138 7.434020 28 C 6.140719 8.543342 7.946924 11.972653 8.815746 29 C 6.575366 8.973370 8.566076 12.990130 9.583936 30 C 5.852804 8.173545 7.947323 12.764371 9.096515 31 C 4.503733 6.807732 6.584547 11.501013 7.754051 32 H 6.771831 7.996007 7.091440 8.940659 7.186799 33 H 5.693867 7.604687 7.196166 11.288428 8.065640 34 H 2.522479 4.278923 3.262423 7.142189 3.856185 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772838 4.023321 2.683260 4.600322 2.149140 41 H 4.929958 7.191079 6.352623 9.895162 7.004764 42 H 7.641057 10.040349 9.644634 14.016554 10.657954 43 H 6.484417 8.709546 8.627262 13.634104 9.850250 44 H 3.351608 5.078107 4.946090 9.820976 6.065573 45 H 2.564227 3.917466 3.498403 8.054288 4.423329 46 H 2.756047 4.794574 4.179191 8.561117 5.074719 47 H 2.696660 4.495615 4.398066 9.428301 5.583282 48 H 3.437404 5.712065 5.401928 10.235697 6.524955 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043167 9.094186 9.062681 7.972176 6.755457 27 C 8.751709 9.673149 9.446131 8.242707 7.147608 28 C 10.133505 11.059488 10.815945 9.594846 8.519477 29 C 10.860040 11.885014 11.770824 10.608551 9.453289 30 C 10.304275 11.426030 11.472664 10.406418 9.166395 31 C 8.939915 10.082322 10.183427 9.165264 7.896520 32 H 7.977260 8.427343 8.140699 7.360313 6.849350 33 H 9.076995 10.046665 10.108087 9.211292 8.148983 34 H 5.175505 6.058441 5.889980 4.774799 3.598501 35 H 6.796186 8.068380 8.396180 7.547220 6.170879 36 H 2.926054 4.245386 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344030 9.150909 8.790039 7.531577 6.537533 42 H 11.939720 12.955288 12.815458 11.634108 10.498751 43 H 11.007175 12.180934 12.313809 11.297210 10.025320 44 H 7.008913 8.169829 8.492938 7.736983 6.502709 45 H 5.355588 6.449341 6.740517 6.029420 4.845726 46 H 6.432137 7.417508 7.287124 6.130111 4.898570 47 H 6.784375 7.936850 8.077427 7.109348 5.797407 48 H 7.829520 8.930542 8.921491 7.809972 6.527733 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555773 5.486436 6.282391 7.062427 7.116605 33 H 3.026012 3.484115 3.852056 3.854831 3.435917 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288111 8.332777 9.610359 10.006595 9.160150 37 H 8.325706 9.172541 10.535572 11.145385 10.466059 38 H 10.066714 10.690408 12.076605 12.870377 12.364810 39 H 8.213275 8.302455 9.607616 10.716232 10.653840 40 H 5.948213 6.225147 7.577974 8.564191 8.370337 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949039 4.018685 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350396 3.701920 4.812321 5.528509 5.299701 47 H 4.010668 4.736857 5.666152 6.000051 5.444446 48 H 2.669736 3.181401 3.947199 4.292493 3.923315 31 32 33 34 35 31 C 0.000000 32 H 6.411545 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.881001 4.865392 0.000000 35 H 2.792149 7.124609 4.746487 3.537608 0.000000 36 H 7.798889 8.815364 8.533847 5.318134 5.198803 37 H 9.084051 8.440411 9.244485 5.702683 6.800874 38 H 11.008031 9.191797 10.887732 7.081063 8.937802 39 H 9.484276 7.399837 9.493934 5.053152 8.091923 40 H 7.156010 6.464165 7.559684 2.810583 5.629114 41 H 3.371464 5.128760 4.055766 3.180202 4.515089 42 H 3.388367 7.825371 4.616163 6.935453 6.025880 43 H 2.133801 7.914556 3.969328 6.558044 4.529359 44 H 2.787700 5.163009 2.714195 3.617899 2.592946 45 H 4.094692 4.590169 3.807012 2.510077 3.091214 46 H 4.293679 7.291115 6.156102 2.657910 3.062331 47 H 4.447390 8.528197 6.766039 3.933994 2.517889 48 H 3.119815 7.773032 5.643910 3.751429 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712100 2.466653 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877830 10.191187 7.486494 5.567691 42 H 11.068916 12.228520 13.944785 11.703259 9.590504 43 H 9.643814 11.082718 13.086141 11.599309 9.274012 44 H 5.966008 7.004340 8.971551 8.267235 6.075391 45 H 4.824995 5.459926 7.269926 6.604365 4.538190 46 H 5.807186 6.867849 8.445878 6.358143 4.011360 47 H 5.388583 6.974380 8.872162 7.525489 5.128717 48 H 6.710517 8.108406 9.923097 8.076573 5.683627 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945762 4.491572 0.000000 45 H 4.550931 7.164021 6.059297 1.779292 0.000000 46 H 3.530796 6.493094 6.136209 4.755739 4.369448 47 H 4.902371 6.922400 6.029079 4.927152 4.844575 48 H 3.520051 5.196623 4.635344 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216417010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000018 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2768 371. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000042 -0.000004330 -0.000002121 2 9 -0.000001180 -0.000001842 -0.000000543 3 9 0.000001967 0.000004358 0.000001538 4 8 0.000000730 0.000001278 0.000000408 5 7 -0.000002835 0.000001051 0.000001435 6 7 -0.000003043 0.000002025 0.000001886 7 7 -0.000004040 0.000003183 0.000002802 8 7 0.000000790 -0.000001324 -0.000000856 9 7 0.000001207 0.000001578 0.000000386 10 6 -0.000003769 0.000003238 0.000002789 11 6 -0.000003516 0.000001830 0.000002040 12 6 -0.000001969 -0.000000379 0.000000432 13 6 -0.000000014 0.000000042 0.000000024 14 6 0.000000904 -0.000001554 -0.000001060 15 6 0.000002878 -0.000001166 -0.000001454 16 6 0.000000631 -0.000002244 -0.000001240 17 6 0.000000015 -0.000003905 -0.000001932 18 6 0.000000457 -0.000002257 -0.000001306 19 6 0.000001132 0.000000871 0.000000166 20 6 0.000000571 -0.000001441 -0.000000894 21 6 -0.000000172 -0.000002247 -0.000001069 22 6 -0.000000024 -0.000001465 -0.000000725 23 6 0.000000897 0.000000124 -0.000000243 24 6 0.000001654 0.000000933 -0.000000064 25 6 0.000001465 0.000000168 -0.000000399 26 6 0.000000218 0.000000650 0.000000270 27 6 0.000001056 0.000002239 0.000000766 28 6 0.000001185 0.000002823 0.000001016 29 6 0.000000583 0.000001865 0.000000742 30 6 -0.000000204 0.000000268 0.000000196 31 6 -0.000000400 -0.000000277 -0.000000038 32 1 -0.000004070 0.000004214 0.000003333 33 1 -0.000003518 0.000001330 0.000001716 34 1 0.000000686 0.000000859 0.000000201 35 1 0.000000313 -0.000002474 -0.000001333 36 1 -0.000000269 -0.000004884 -0.000002329 37 1 -0.000000896 -0.000003469 -0.000001426 38 1 -0.000000583 -0.000002096 -0.000000838 39 1 0.000002355 0.000002168 0.000000337 40 1 0.000002056 0.000000772 -0.000000254 41 1 0.000001516 0.000003033 0.000001030 42 1 0.000000737 0.000002362 0.000000941 43 1 -0.000000717 -0.000000534 -0.000000035 44 1 -0.000002637 -0.000001265 0.000000170 45 1 -0.000002194 -0.000000867 0.000000262 46 1 0.000003454 -0.000000205 -0.000001169 47 1 0.000003509 -0.000002272 -0.000002205 48 1 0.000003123 -0.000000766 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004884 RMS 0.000001852 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 0.000000023 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 19 111 DE= 3.73D-11 DEPred=-3.83D-11 R=-9.73D-01 Trust test=-9.73D-01 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00202 0.00276 0.00364 0.00418 0.00688 Eigenvalues --- 0.00961 0.01016 0.01079 0.01356 0.01612 Eigenvalues --- 0.01713 0.01821 0.01922 0.02097 0.02106 Eigenvalues --- 0.02152 0.02161 0.02187 0.02198 0.02203 Eigenvalues --- 0.02212 0.02217 0.02231 0.02235 0.02242 Eigenvalues --- 0.02256 0.02266 0.02271 0.02299 0.02444 Eigenvalues --- 0.02486 0.02799 0.03318 0.03765 0.04565 Eigenvalues --- 0.04984 0.05195 0.05432 0.05562 0.05667 Eigenvalues --- 0.05729 0.05906 0.06571 0.06905 0.07474 Eigenvalues --- 0.08008 0.08427 0.08575 0.09523 0.12715 Eigenvalues --- 0.14969 0.15569 0.15859 0.15936 0.15977 Eigenvalues --- 0.15993 0.15999 0.16001 0.16005 0.16012 Eigenvalues --- 0.16015 0.16028 0.16135 0.16836 0.17559 Eigenvalues --- 0.18960 0.19685 0.21722 0.21973 0.22037 Eigenvalues --- 0.22848 0.22932 0.23317 0.23840 0.24139 Eigenvalues --- 0.24629 0.24677 0.24838 0.24960 0.24989 Eigenvalues --- 0.25088 0.25433 0.25993 0.26413 0.27769 Eigenvalues --- 0.29235 0.29412 0.29762 0.30612 0.31925 Eigenvalues --- 0.33219 0.33662 0.34300 0.34555 0.34633 Eigenvalues --- 0.34682 0.34714 0.35012 0.35394 0.35485 Eigenvalues --- 0.35508 0.35540 0.35551 0.35595 0.35692 Eigenvalues --- 0.35794 0.35853 0.36223 0.36327 0.37811 Eigenvalues --- 0.38843 0.39233 0.40159 0.42537 0.42671 Eigenvalues --- 0.43080 0.43778 0.45810 0.46016 0.46492 Eigenvalues --- 0.46933 0.47121 0.47356 0.47566 0.47801 Eigenvalues --- 0.48083 0.48899 0.50352 0.50750 0.52609 Eigenvalues --- 0.53118 0.53965 0.54301 0.56875 0.60091 Eigenvalues --- 0.64675 0.68789 1.29747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.13795965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82961 0.17039 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 -0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 -0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 -0.00000 0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 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-0.00000 -0.00000 3.13890 D97 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D98 -3.13493 -0.00000 -0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D100 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D101 -3.10764 -0.00000 0.00000 0.00000 0.00000 -3.10764 D102 0.02451 0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 -0.00000 -0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 -0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 0.00000 -0.00000 -0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 -0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 -0.00000 -0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 0.00000 0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 -0.00000 0.00000 0.00000 -3.13904 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 0.000005 0.000004 NO Predicted change in Energy=-1.909730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963351 7.933988 6.651636 2 9 0 -2.033483 10.791893 2.892938 3 9 0 2.330434 9.570816 -0.073273 4 8 0 1.107539 8.410834 4.416125 5 7 0 1.139987 11.152624 5.064390 6 7 0 2.168744 10.875916 5.890119 7 7 0 2.738531 12.508536 4.434596 8 7 0 -0.478882 7.355816 6.488331 9 7 0 3.707012 4.241686 12.056717 10 6 0 3.100285 11.713520 5.476463 11 6 0 1.500077 12.121395 4.200882 12 6 0 -0.086700 10.387081 5.130329 13 6 0 -0.047050 9.169788 4.171170 14 6 0 -1.327773 8.298336 4.357737 15 6 0 -1.293610 7.068918 3.440056 16 6 0 -1.457887 7.852545 5.790806 17 6 0 -2.195275 7.250127 8.027586 18 6 0 -0.874476 7.014117 7.766721 19 6 0 2.936082 4.714001 11.333921 20 6 0 0.108862 6.431825 8.698279 21 6 0 -0.140713 6.388287 10.075657 22 6 0 0.780882 5.823542 10.942997 23 6 0 1.975860 5.299558 10.436796 24 6 0 2.241286 5.346987 9.064424 25 6 0 1.310567 5.910794 8.204372 26 6 0 0.048635 9.668731 2.734308 27 6 0 1.163737 9.371494 1.952153 28 6 0 1.248237 9.869672 0.660843 29 6 0 0.260976 10.664945 0.101223 30 6 0 -0.856145 10.968318 0.872963 31 6 0 -0.940071 10.468425 2.161391 32 1 0 4.072583 11.757365 5.945556 33 1 0 0.833767 12.504636 3.439954 34 1 0 1.010897 8.011558 5.298142 35 1 0 -2.196968 8.913812 4.110619 36 1 0 -2.752098 7.042085 8.928919 37 1 0 -1.053387 6.815275 10.477742 38 1 0 0.587736 5.792806 12.009293 39 1 0 3.170512 4.941070 8.680813 40 1 0 1.505601 5.946006 7.138823 41 1 0 1.961100 8.762104 2.357482 42 1 0 0.371487 11.034070 -0.911212 43 1 0 -1.661408 11.585869 0.492830 44 1 0 -0.929917 11.037473 4.890374 45 1 0 -0.180557 10.044672 6.162650 46 1 0 -0.400362 6.477149 3.649376 47 1 0 -2.176675 6.447450 3.604251 48 1 0 -1.273989 7.375094 2.391694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812492 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668729 4.225583 4.795386 0.000000 5 N 5.451270 3.862156 5.505894 2.817572 0.000000 6 N 5.964331 5.162254 6.106674 3.061935 1.347863 7 N 7.638927 5.300538 5.396075 4.410401 2.188717 8 N 2.556078 5.210591 7.473495 2.814931 4.366245 9 N 9.345680 12.642521 13.320333 9.083926 10.160872 10 C 7.241103 5.820616 5.998618 4.000386 2.080186 11 C 6.592629 3.995540 5.046122 3.737469 1.346784 12 C 4.075188 2.993285 5.795369 2.416991 1.447469 13 C 4.023024 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885196 2.438607 3.838770 15 C 3.721643 3.835009 5.633531 2.918727 5.023695 16 C 1.736111 4.167579 7.189663 2.963586 4.262294 17 C 1.717803 6.239783 9.565122 5.029759 5.927393 18 C 2.540270 6.274443 8.847240 4.135903 5.337405 19 C 8.191179 11.527686 12.412878 8.053947 9.164543 20 C 3.985440 7.569796 9.577514 4.821896 6.046016 21 C 4.698978 8.635147 10.919516 6.138333 7.032204 22 C 6.073635 9.869580 11.738883 7.028574 7.942676 23 C 6.757474 10.156296 11.350370 6.832459 7.988730 24 C 6.293041 9.274043 10.067084 5.681481 7.135724 25 C 4.977014 7.951045 9.107980 4.543373 6.112722 26 C 5.237064 2.371049 3.619214 2.352039 2.970231 27 C 6.417508 3.622820 2.345904 2.645218 3.585946 28 C 7.574559 4.074608 1.341414 4.031147 4.587910 29 C 7.795019 3.615845 2.347386 4.941261 5.063944 30 C 6.858610 2.344686 3.605920 4.790696 4.646136 31 C 5.538893 1.354749 4.061480 3.675623 3.636231 32 H 8.038726 6.894538 6.636443 4.725454 3.121263 33 H 6.754541 3.384353 4.815607 4.217472 2.135532 34 H 4.199119 4.773208 5.746701 0.972994 3.152396 35 H 2.829164 2.244250 6.199514 3.356499 4.130040 36 H 2.454820 7.142166 10.642654 6.093897 6.854155 37 H 4.420245 8.619937 11.417844 6.630129 7.275154 38 H 6.774907 10.722387 12.778840 8.048632 8.790012 39 H 7.120350 9.737206 9.938527 5.872197 7.468932 40 H 4.915379 7.350869 8.113811 3.694174 5.616567 41 H 6.586026 4.512588 2.588241 2.256095 3.703534 42 H 8.827702 4.507116 2.584710 5.983616 6.025983 43 H 7.277511 2.555261 4.507296 5.756749 5.379097 44 H 4.107130 2.295194 6.117088 3.357882 2.080395 45 H 3.526760 3.831800 6.739165 2.716425 2.043910 46 H 4.207714 4.675072 5.557530 2.569203 5.122012 47 H 3.480691 4.404617 6.602547 3.911531 5.938933 48 H 4.616645 3.535900 4.887650 3.292833 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445097 6.412496 0.000000 9 N 9.187285 11.286076 7.630625 0.000000 10 C 1.319266 1.359560 5.729215 9.974777 0.000000 11 C 2.202693 1.318435 5.644417 11.343480 2.086656 12 C 2.429664 3.600910 3.344629 10.006647 3.469312 13 C 3.282591 4.356156 2.974258 10.028012 4.252068 14 C 4.606272 5.853761 2.479595 10.053843 5.702870 15 C 5.699468 6.843736 3.168292 10.355980 6.710112 16 C 4.722614 6.413071 1.300666 8.886851 5.981879 17 C 6.062984 8.056233 2.307917 7.753812 7.380587 18 C 5.262729 7.371942 1.381134 6.861522 6.567222 19 C 8.257904 10.411268 6.490062 1.157518 9.128530 20 C 5.646134 7.875315 2.466388 5.387254 6.872047 21 C 6.556762 8.807330 3.730868 4.830889 7.746919 22 C 7.279026 9.533144 4.876363 3.507831 8.363880 23 C 7.197585 9.411558 5.083731 2.596176 8.185850 24 C 6.375777 8.542268 4.250995 3.510536 7.358267 25 C 5.544788 7.731785 2.869671 4.834194 6.657043 26 C 3.988897 4.265093 4.440781 11.390516 4.584009 27 C 4.333693 4.299248 5.228582 11.614017 4.653608 28 C 5.404182 4.840020 6.577388 12.945492 5.479056 29 C 6.098804 5.321206 7.231382 14.002402 6.168824 30 C 5.859210 5.289537 6.687665 13.825569 6.115625 31 C 4.871775 4.781383 5.350088 12.581142 5.372563 32 H 2.098721 2.151035 6.354846 9.693574 1.080432 33 H 3.230820 2.148826 6.125847 12.279270 3.148068 34 H 3.145726 4.894206 2.016429 8.195078 4.254629 35 H 5.106458 6.114422 3.321549 10.946517 6.145306 36 H 6.938822 8.957011 3.349986 7.703600 8.245735 37 H 6.922226 9.127512 4.066649 5.637191 8.139938 38 H 8.110603 10.349058 5.836239 3.483979 9.167641 39 H 6.634298 8.688125 4.894492 3.489083 7.492588 40 H 5.128648 7.204149 2.519697 5.651248 6.210530 41 H 4.121994 4.353683 4.999507 10.842396 4.442594 42 H 7.036565 6.029479 8.306981 15.014307 6.979282 43 H 6.656187 5.978988 7.432211 14.713275 6.893955 44 H 3.259953 3.978602 4.038750 10.910560 4.128325 45 H 2.506881 4.192597 2.724888 9.139358 3.744306 46 H 5.565104 6.844476 2.972859 9.620354 6.558381 47 H 6.612047 7.847643 3.467787 10.532205 7.686546 48 H 6.028859 6.828323 4.173129 11.315534 6.889994 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823321 3.914571 2.549920 1.534528 0.000000 16 C 5.431435 2.956392 2.519685 1.506435 2.483362 17 C 7.213081 4.762422 4.813722 3.913962 4.678811 18 C 6.666183 4.352934 4.273118 3.670949 4.347264 19 C 10.383248 8.933398 8.947520 8.927209 9.260077 20 C 7.384665 5.330344 5.292964 4.938430 5.479209 21 C 8.371003 6.359995 6.527517 6.144266 6.769315 22 C 9.253989 7.440813 7.598715 7.344159 7.883438 23 C 9.254752 7.635157 7.637336 7.540663 7.923032 24 C 8.372337 6.804349 6.617720 6.603146 6.862510 25 C 7.391577 5.607071 5.360120 5.240018 5.551729 26 C 3.205165 2.505047 1.524031 2.531403 3.009772 27 C 3.568173 3.563119 2.535887 3.625758 3.681612 28 C 4.203041 4.693195 3.806573 4.771996 4.693531 29 C 4.523696 5.048762 4.346820 5.122780 5.147422 30 C 4.237501 4.365209 3.842853 4.415302 4.688994 31 C 3.584153 3.090219 2.554047 3.111838 3.649195 32 H 3.129567 4.454426 5.178357 6.606806 7.553482 33 H 1.081597 2.861585 3.525865 4.817420 5.837188 34 H 4.281827 2.622211 1.931532 2.536923 3.106736 35 H 4.895393 2.768314 2.165949 1.093334 2.160867 36 H 8.138472 5.720370 5.872017 4.950008 5.679395 37 H 8.606629 6.502853 6.806563 6.303111 7.046351 38 H 10.092308 8.299540 8.558220 8.276059 8.865650 39 H 8.626541 7.271479 6.969336 7.084828 7.205669 40 H 6.838637 5.127633 4.648705 4.614748 4.772566 41 H 3.859468 3.810868 2.736482 3.877214 3.825178 42 H 5.346915 6.093337 5.429671 6.175237 6.117885 43 H 4.902185 5.042142 4.687620 5.084948 5.405947 44 H 2.748664 1.091606 2.187454 2.818663 4.240887 45 H 3.314490 1.091668 2.179275 2.761069 4.184079 46 H 5.981082 4.192753 2.765394 2.163005 1.091741 47 H 6.787350 4.713556 3.502545 2.171211 1.092239 48 H 5.787570 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721980 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237273 5.764051 10.336345 6.786025 27 C 4.890334 7.259066 6.597024 10.623136 7.434018 28 C 6.140719 8.543342 7.946924 11.972651 8.815744 29 C 6.575366 8.973371 8.566076 12.990128 9.583936 30 C 5.852804 8.173546 7.947323 12.764369 9.096515 31 C 4.503734 6.807733 6.584548 11.501011 7.754051 32 H 6.771829 7.996005 7.091434 8.940643 7.186790 33 H 5.693868 7.604691 7.196166 11.288420 8.065637 34 H 2.522478 4.278923 3.262422 7.142188 3.856184 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817356 2.737931 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772837 4.023321 2.683260 4.600322 2.149140 41 H 4.929958 7.191079 6.352622 9.895160 7.004762 42 H 7.641058 10.040350 9.644634 14.016551 10.657953 43 H 6.484418 8.709548 8.627263 13.634102 9.850250 44 H 3.351611 5.078112 4.946093 9.820975 6.065575 45 H 2.564227 3.917469 3.498404 8.054287 4.423330 46 H 2.756048 4.794574 4.179192 8.561120 5.074721 47 H 2.696659 4.495612 4.398066 9.428304 5.583282 48 H 3.437404 5.712064 5.401928 10.235700 6.524956 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094187 9.062680 7.972173 6.755454 27 C 8.751709 9.673149 9.446129 8.242703 7.147604 28 C 10.133506 11.059488 10.815943 9.594842 8.519474 29 C 10.860041 11.885014 11.770823 10.608547 9.453286 30 C 10.304276 11.426030 11.472663 10.406415 9.166393 31 C 8.939916 10.082322 10.183425 9.165262 7.896518 32 H 7.977254 8.427335 8.140685 7.360294 6.849334 33 H 9.076997 10.046664 10.108081 9.211281 8.148973 34 H 5.175505 6.058441 5.889979 4.774795 3.598497 35 H 6.796186 8.068380 8.396180 7.547220 6.170878 36 H 2.926053 4.245385 5.259626 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344030 9.150909 8.790037 7.531573 6.537529 42 H 11.939721 12.955288 12.815456 11.634104 10.498748 43 H 11.007176 12.180935 12.313808 11.297207 10.025318 44 H 7.008918 8.169832 8.492938 7.736980 6.502706 45 H 5.355591 6.449343 6.740516 6.029416 4.845723 46 H 6.432138 7.417510 7.287127 6.130115 4.898574 47 H 6.784374 7.936850 8.077429 7.109351 5.797410 48 H 7.829520 8.930543 8.921493 7.809975 6.527736 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555777 5.486441 6.282397 7.062433 7.116611 33 H 3.026008 3.484108 3.852049 3.854826 3.435916 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020296 4.968305 5.018287 4.062169 36 H 7.288112 8.332777 9.610360 10.006596 9.160152 37 H 8.325709 9.172543 10.535574 11.145387 10.466062 38 H 10.066715 10.690409 12.076606 12.870379 12.364812 39 H 8.213270 8.302450 9.607611 10.716227 10.653836 40 H 5.948208 6.225141 7.577969 8.564187 8.370333 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973917 4.898678 4.949038 4.018684 45 H 3.456499 4.470858 5.686999 6.109058 5.412054 46 H 3.350394 3.701918 4.812319 5.528507 5.299699 47 H 4.010668 4.736857 5.666152 6.000051 5.444446 48 H 2.669736 3.181401 3.947200 4.292492 3.923314 31 32 33 34 35 31 C 0.000000 32 H 6.411549 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.880998 4.865387 0.000000 35 H 2.792150 7.124609 4.746489 3.537608 0.000000 36 H 7.798890 8.815361 8.533852 5.318134 5.198803 37 H 9.084054 8.440410 9.244492 5.702685 6.800875 38 H 11.008032 9.191792 10.887734 7.081064 8.937802 39 H 9.484272 7.399814 9.493919 5.053147 8.091922 40 H 7.156005 6.464146 7.559670 2.810577 5.629113 41 H 3.371464 5.128764 4.055757 3.180202 4.515089 42 H 3.388367 7.825378 4.616158 6.935453 6.025881 43 H 2.133801 7.914561 3.969329 6.558044 4.529360 44 H 2.787699 5.163009 2.714197 3.617900 2.592946 45 H 4.094692 4.590168 3.807013 2.510077 3.091212 46 H 4.293678 7.291115 6.156097 2.657911 3.062331 47 H 4.447390 8.528196 6.766037 3.933995 2.517889 48 H 3.119814 7.773035 5.643907 3.751431 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309959 0.000000 38 H 4.712100 2.466653 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877831 10.191188 7.486488 5.567684 42 H 11.068917 12.228523 13.944787 11.703254 9.590500 43 H 9.643816 11.082722 13.086143 11.599305 9.274008 44 H 5.966014 7.004347 8.971556 8.267229 6.075386 45 H 4.824997 5.459932 7.269929 6.604359 4.538183 46 H 5.807185 6.867849 8.445879 6.358148 4.011365 47 H 5.388580 6.974378 8.872161 7.525495 5.128723 48 H 6.710516 8.108406 9.923098 8.076577 5.683630 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945761 4.491571 0.000000 45 H 4.550931 7.164020 6.059296 1.779292 0.000000 46 H 3.530795 6.493092 6.136208 4.755740 4.369449 47 H 4.902371 6.922400 6.029079 4.927153 4.844574 48 H 3.520052 5.196622 4.635343 4.446887 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217454921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 880. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 880. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2201 1155. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000085 -0.000004247 -0.000002079 2 9 -0.000001201 -0.000001852 -0.000000538 3 9 0.000001966 0.000004360 0.000001543 4 8 0.000000737 0.000001281 0.000000414 5 7 -0.000002772 0.000000974 0.000001601 6 7 -0.000003068 0.000001994 0.000001687 7 7 -0.000003939 0.000003336 0.000002912 8 7 0.000000731 -0.000001395 -0.000000809 9 7 0.000001179 0.000001541 0.000000368 10 6 -0.000003804 0.000003190 0.000002781 11 6 -0.000003642 0.000001736 0.000002020 12 6 -0.000001904 -0.000000294 0.000000452 13 6 -0.000000014 0.000000008 0.000000057 14 6 0.000000905 -0.000001563 -0.000001111 15 6 0.000002875 -0.000001178 -0.000001472 16 6 0.000000717 -0.000002289 -0.000001193 17 6 0.000000028 -0.000003915 -0.000001874 18 6 0.000000486 -0.000002186 -0.000001466 19 6 0.000001232 0.000000847 0.000000255 20 6 0.000000555 -0.000001440 -0.000000844 21 6 -0.000000154 -0.000002190 -0.000001073 22 6 -0.000000106 -0.000001392 -0.000000681 23 6 0.000000851 0.000000143 -0.000000261 24 6 0.000001644 0.000000902 -0.000000199 25 6 0.000001459 0.000000128 -0.000000425 26 6 0.000000223 0.000000662 0.000000274 27 6 0.000001070 0.000002248 0.000000774 28 6 0.000001188 0.000002842 0.000000988 29 6 0.000000572 0.000001857 0.000000755 30 6 -0.000000195 0.000000261 0.000000184 31 6 -0.000000379 -0.000000273 -0.000000072 32 1 -0.000004068 0.000004221 0.000003329 33 1 -0.000003550 0.000001375 0.000001682 34 1 0.000000693 0.000000855 0.000000186 35 1 0.000000300 -0.000002475 -0.000001327 36 1 -0.000000269 -0.000004879 -0.000002327 37 1 -0.000000867 -0.000003439 -0.000001419 38 1 -0.000000561 -0.000002074 -0.000000819 39 1 0.000002358 0.000002114 0.000000337 40 1 0.000002049 0.000000739 -0.000000233 41 1 0.000001518 0.000003037 0.000001038 42 1 0.000000736 0.000002358 0.000000939 43 1 -0.000000730 -0.000000541 -0.000000036 44 1 -0.000002640 -0.000001292 0.000000182 45 1 -0.000002211 -0.000000853 0.000000235 46 1 0.000003453 -0.000000201 -0.000001163 47 1 0.000003509 -0.000002270 -0.000002208 48 1 0.000003125 -0.000000772 -0.000001363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004879 RMS 0.000001850 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 0.000000065 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 19 112 DE= -4.50D-11 DEPred=-1.91D-12 R= 2.36D+01 Trust test= 2.36D+01 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00189 0.00272 0.00340 0.00416 0.00691 Eigenvalues --- 0.00935 0.01006 0.01058 0.01349 0.01613 Eigenvalues --- 0.01710 0.01820 0.01926 0.02096 0.02105 Eigenvalues --- 0.02152 0.02160 0.02187 0.02198 0.02204 Eigenvalues --- 0.02211 0.02216 0.02233 0.02235 0.02244 Eigenvalues --- 0.02254 0.02265 0.02269 0.02298 0.02448 Eigenvalues --- 0.02487 0.02805 0.03310 0.03748 0.04558 Eigenvalues --- 0.04985 0.05176 0.05431 0.05559 0.05672 Eigenvalues --- 0.05718 0.05896 0.06585 0.06950 0.07254 Eigenvalues --- 0.08112 0.08426 0.08595 0.09593 0.12736 Eigenvalues --- 0.14825 0.15503 0.15860 0.15939 0.15976 Eigenvalues --- 0.15994 0.15999 0.16001 0.16005 0.16013 Eigenvalues --- 0.16017 0.16037 0.16135 0.16830 0.17603 Eigenvalues --- 0.18908 0.19836 0.21713 0.22006 0.22041 Eigenvalues --- 0.22824 0.22924 0.23317 0.23830 0.24229 Eigenvalues --- 0.24631 0.24665 0.24889 0.24959 0.24989 Eigenvalues --- 0.25086 0.25532 0.25996 0.26497 0.27746 Eigenvalues --- 0.29235 0.29390 0.29666 0.30622 0.31824 Eigenvalues --- 0.33211 0.33846 0.34250 0.34579 0.34597 Eigenvalues --- 0.34665 0.34719 0.35012 0.35397 0.35485 Eigenvalues --- 0.35512 0.35538 0.35560 0.35599 0.35697 Eigenvalues --- 0.35795 0.35851 0.36192 0.36342 0.37892 Eigenvalues --- 0.38856 0.39364 0.40127 0.42541 0.42675 Eigenvalues --- 0.43141 0.43791 0.45807 0.45955 0.46508 Eigenvalues --- 0.46932 0.47127 0.47301 0.47665 0.47795 Eigenvalues --- 0.48076 0.49234 0.50334 0.50735 0.52713 Eigenvalues --- 0.53206 0.53991 0.54301 0.56902 0.60145 Eigenvalues --- 0.64666 0.68648 1.29845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-8.99404959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88829770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95549 A9 2.00828 0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14271 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 -0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 -0.00000 -0.00000 1.93095 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92530 A27 1.93659 0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 -0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 -0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 0.00000 -0.00000 -0.00000 2.24516 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 -0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-4.892688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963319 7.934063 6.651658 2 9 0 -2.033489 10.791863 2.892926 3 9 0 2.330464 9.570846 -0.073257 4 8 0 1.107556 8.410845 4.416131 5 7 0 1.139959 11.152652 5.064379 6 7 0 2.168743 10.875953 5.890076 7 7 0 2.738449 12.508627 4.434581 8 7 0 -0.478875 7.355791 6.488328 9 7 0 3.706971 4.241585 12.056707 10 6 0 3.100250 11.713595 5.476420 11 6 0 1.500000 12.121456 4.200887 12 6 0 -0.086709 10.387079 5.130330 13 6 0 -0.047040 9.169786 4.171171 14 6 0 -1.327753 8.298318 4.357734 15 6 0 -1.293562 7.068890 3.440068 16 6 0 -1.457872 7.852545 5.790808 17 6 0 -2.195251 7.250198 8.027610 18 6 0 -0.874465 7.014132 7.766729 19 6 0 2.936051 4.713921 11.333914 20 6 0 0.108863 6.431817 8.698284 21 6 0 -0.140678 6.388345 10.075669 22 6 0 0.780906 5.823576 10.943006 23 6 0 1.975839 5.299504 10.436793 24 6 0 2.241233 5.346867 9.064412 25 6 0 1.310525 5.910698 8.204364 26 6 0 0.048647 9.668729 2.734310 27 6 0 1.163758 9.371508 1.952162 28 6 0 1.248258 9.869686 0.660852 29 6 0 0.260988 10.664942 0.101224 30 6 0 -0.856141 10.968300 0.872957 31 6 0 -0.940067 10.468409 2.161386 32 1 0 4.072558 11.757456 5.945491 33 1 0 0.833662 12.504696 3.439983 34 1 0 1.010912 8.011559 5.298144 35 1 0 -2.196954 8.913779 4.110599 36 1 0 -2.752067 7.042191 8.928955 37 1 0 -1.053316 6.815403 10.477762 38 1 0 0.587786 5.792891 12.009308 39 1 0 3.170425 4.940881 8.680793 40 1 0 1.505532 5.945861 7.138808 41 1 0 1.961128 8.762131 2.357497 42 1 0 0.371500 11.034067 -0.911211 43 1 0 -1.661412 11.585839 0.492819 44 1 0 -0.929942 11.037452 4.890378 45 1 0 -0.180551 10.044671 6.162652 46 1 0 -0.400311 6.477132 3.649409 47 1 0 -2.176623 6.447415 3.604255 48 1 0 -1.273925 7.375055 2.391702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812449 0.000000 3 F 8.713649 5.416015 0.000000 4 O 4.668718 4.225584 4.795385 0.000000 5 N 5.451208 3.862142 5.505880 2.817584 0.000000 6 N 5.964293 5.162241 6.106620 3.061925 1.347863 7 N 7.638863 5.300506 5.396074 4.410438 2.188717 8 N 2.556078 5.210597 7.473504 2.814943 4.366281 9 N 9.345679 12.642543 13.320353 9.083946 10.160957 10 C 7.241058 5.820593 5.998572 4.000400 2.080186 11 C 6.592553 3.995512 5.046146 3.737509 1.346784 12 C 4.075122 2.993288 5.795367 2.416992 1.447469 13 C 4.022998 2.865488 4.881450 1.403242 2.477608 14 C 2.840747 2.976826 5.885199 2.438606 3.838772 15 C 3.721683 3.835020 5.633542 2.918717 5.023696 16 C 1.736110 4.167570 7.189667 2.963589 4.262293 17 C 1.717803 6.239755 9.565122 5.029753 5.927353 18 C 2.540270 6.274435 8.847245 4.135906 5.337411 19 C 8.191178 11.527704 12.412897 8.053965 9.164621 20 C 3.985439 7.569798 9.577523 4.821905 6.046049 21 C 4.698979 8.635131 10.919504 6.138319 7.032190 22 C 6.073635 9.869573 11.738876 7.028567 7.942684 23 C 6.757473 10.156310 11.350386 6.832476 7.988797 24 C 6.293038 9.274074 10.067123 5.681522 7.135840 25 C 4.977012 7.951073 9.108017 4.543417 6.112830 26 C 5.237043 2.371049 3.619214 2.352038 2.970220 27 C 6.417497 3.622820 2.345904 2.645218 3.585935 28 C 7.574548 4.074608 1.341414 4.031146 4.587895 29 C 7.795001 3.615845 2.347386 4.941261 5.063927 30 C 6.858584 2.344686 3.605920 4.790696 4.646119 31 C 5.538863 1.354749 4.061480 3.675623 3.636216 32 H 8.038692 6.894514 6.636376 4.725461 3.121263 33 H 6.754451 3.384320 4.815678 4.217523 2.135533 34 H 4.199110 4.773210 5.746699 0.972993 3.152423 35 H 2.829158 2.244248 6.199509 3.356498 4.130041 36 H 2.454821 7.142131 10.642652 6.093889 6.854102 37 H 4.420247 8.619902 11.417813 6.630096 7.275088 38 H 6.774909 10.722370 12.778821 8.048614 8.789993 39 H 7.120347 9.737253 9.938586 5.872258 7.469093 40 H 4.915374 7.350912 8.113872 3.694252 5.616723 41 H 6.586023 4.512589 2.588241 2.256095 3.703528 42 H 8.827686 4.507116 2.584710 5.983615 6.025966 43 H 7.277481 2.555260 4.507296 5.756748 5.379079 44 H 4.107037 2.295200 6.117096 3.357882 2.080393 45 H 3.526697 3.831811 6.739160 2.716420 2.043911 46 H 4.207750 4.675087 5.557557 2.569197 5.122017 47 H 3.480758 4.404623 6.602557 3.911526 5.938934 48 H 4.616683 3.535921 4.887652 3.292815 5.219222 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445147 6.412548 0.000000 9 N 9.187400 11.286222 7.630625 0.000000 10 C 1.319266 1.359559 5.729272 9.974930 0.000000 11 C 2.202693 1.318435 5.644457 11.343588 2.086656 12 C 2.429666 3.600909 3.344647 10.006688 3.469313 13 C 3.282580 4.356167 2.974269 10.028032 4.252067 14 C 4.606273 5.853768 2.479592 10.053840 5.702875 15 C 5.699458 6.843749 3.168267 10.355938 6.710111 16 C 4.722625 6.413078 1.300666 8.886851 5.981892 17 C 6.062969 8.056198 2.307918 7.753811 7.380570 18 C 5.262756 7.371962 1.381134 6.861521 6.567254 19 C 8.258013 10.411401 6.490062 1.157518 9.128672 20 C 5.646192 7.875373 2.466388 5.387253 6.872117 21 C 6.556771 8.807332 3.730864 4.830889 7.746935 22 C 7.279059 9.533177 4.876360 3.507832 8.363926 23 C 7.197682 9.411672 5.083730 2.596176 8.185974 24 C 6.375928 8.542444 4.250997 3.510536 7.358453 25 C 5.544928 7.731940 2.869674 4.834194 6.657208 26 C 3.988866 4.265088 4.440790 11.390536 4.583986 27 C 4.333649 4.299252 5.228591 11.614037 4.653576 28 C 5.404133 4.840011 6.577396 12.945513 5.479012 29 C 6.098759 5.321181 7.231388 14.002424 6.168777 30 C 5.859175 5.289504 6.687671 13.825590 6.115584 31 C 4.871748 4.781358 5.350095 12.581163 5.372532 32 H 2.098721 2.151035 6.354909 9.693757 1.080432 33 H 3.230820 2.148826 6.125878 12.279366 3.148068 34 H 3.145745 4.894256 2.016441 8.195096 4.254667 35 H 5.106464 6.114417 3.321553 10.946522 6.145308 36 H 6.938796 8.956957 3.349986 7.703596 8.245704 37 H 6.922182 9.127449 4.066643 5.637192 8.139891 38 H 8.110607 10.349055 5.836236 3.483979 9.167652 39 H 6.634496 8.688365 4.894495 3.489082 7.492836 40 H 5.128839 7.204361 2.519703 5.651249 6.210750 41 H 4.121949 4.353703 4.999518 10.842416 4.442569 42 H 7.036519 6.029450 8.306987 15.014329 6.979231 43 H 6.656156 5.978947 7.432215 14.713297 6.893912 44 H 3.259958 3.978593 4.038754 10.910593 4.128324 45 H 2.506892 4.192597 2.724910 9.139393 3.744313 46 H 5.565092 6.844504 2.972823 9.620296 6.558387 47 H 6.612044 7.847653 3.467761 10.532156 7.686549 48 H 6.028837 6.828328 4.173106 11.315488 6.889980 11 12 13 14 15 11 C 0.000000 12 C 2.527760 0.000000 13 C 3.332652 1.550277 0.000000 14 C 4.757853 2.549513 1.560284 0.000000 15 C 5.823337 3.914570 2.549920 1.534527 0.000000 16 C 5.431432 2.956381 2.519682 1.506435 2.483363 17 C 7.213033 4.762374 4.813704 3.913962 4.678831 18 C 6.666189 4.352923 4.273115 3.670947 4.347256 19 C 10.383347 8.933435 8.947538 8.927206 9.260038 20 C 7.384703 5.330351 5.292970 4.938427 5.479187 21 C 8.370989 6.359966 6.527502 6.144259 6.769305 22 C 9.254002 7.440801 7.598708 7.344154 7.883419 23 C 9.254835 7.635187 7.637351 7.540660 7.922996 24 C 8.372476 6.804414 6.617757 6.603146 6.862462 25 C 7.391701 5.607133 5.360157 5.240019 5.551684 26 C 3.205174 2.505046 1.524031 2.531404 3.009781 27 C 3.568197 3.563116 2.535887 3.625760 3.681621 28 C 4.203057 4.693193 3.806573 4.771998 4.693543 29 C 4.523695 5.048763 4.346820 5.122781 5.147436 30 C 4.237486 4.365211 3.842853 4.415302 4.689008 31 C 3.584140 3.090220 2.554047 3.111839 3.649207 32 H 3.129568 4.454427 5.178352 6.606811 7.553478 33 H 1.081597 2.861583 3.525890 4.817426 5.837214 34 H 4.281873 2.622219 1.931533 2.536918 3.106713 35 H 4.895387 2.768320 2.165950 1.093334 2.160866 36 H 8.138405 5.720312 5.871996 4.950009 5.679422 37 H 8.606555 6.502787 6.806526 6.303102 7.046355 38 H 10.092290 8.299509 8.558202 8.276052 8.865637 39 H 8.626733 7.271573 6.969390 7.084830 7.205608 40 H 6.838814 5.127732 4.648768 4.614751 4.772505 41 H 3.859506 3.810865 2.736482 3.877217 3.825184 42 H 5.346913 6.093338 5.429672 6.175238 6.117899 43 H 4.902161 5.042144 4.687620 5.084948 5.405961 44 H 2.748651 1.091606 2.187453 2.818655 4.240884 45 H 3.314485 1.091668 2.179276 2.761077 4.184080 46 H 5.981112 4.192751 2.765397 2.163005 1.091741 47 H 6.787360 4.713554 3.502545 2.171210 1.092239 48 H 5.787584 4.240501 2.809416 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224312 1.366844 0.000000 19 C 7.738446 6.610189 5.704017 0.000000 20 C 3.595350 2.535447 1.474388 4.229740 0.000000 21 C 4.715816 3.026318 2.502250 3.721980 1.400482 22 C 5.972770 4.403667 3.774442 2.455360 2.420821 23 C 6.316135 5.196860 4.265375 1.438659 2.791083 24 C 5.538798 4.937612 3.764482 2.456427 2.420365 25 C 4.154521 3.757121 2.486618 3.724069 1.399826 26 C 3.861386 6.237259 5.764049 10.336364 6.786031 27 C 4.890337 7.259061 6.597027 10.623154 7.434026 28 C 6.140721 8.543336 7.946926 11.972669 8.815752 29 C 6.575365 8.973360 8.566075 12.990148 9.583942 30 C 5.852800 8.173528 7.947319 12.764388 9.096519 31 C 4.503729 6.807713 6.584543 11.501030 7.754055 32 H 6.771847 7.996000 7.091478 8.940813 7.186875 33 H 5.693858 7.604629 7.196160 11.288506 8.065663 34 H 2.522479 4.278918 3.262425 7.142205 3.856193 35 H 2.120274 4.255641 4.327230 9.806264 5.702962 36 H 3.489926 1.079692 2.208381 6.599951 2.934397 37 H 4.817351 2.737938 2.724185 4.589583 2.159709 38 H 6.862699 5.071780 4.650708 2.671082 3.405947 39 H 6.184734 5.877930 4.636271 2.673106 3.405342 40 H 3.772839 4.023314 2.683258 4.600323 2.149140 41 H 4.929963 7.191079 6.352628 9.895178 7.004772 42 H 7.641057 10.040339 9.644634 14.016571 10.657959 43 H 6.484412 8.709526 8.627257 13.634121 9.850252 44 H 3.351584 5.078043 4.946067 9.821003 6.065570 45 H 2.564222 3.917418 3.498392 8.054319 4.423336 46 H 2.756045 4.794589 4.179176 8.561065 5.074687 47 H 2.696665 4.495651 4.398065 9.428259 5.583263 48 H 3.437405 5.712083 5.401921 10.235657 6.524935 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789412 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043153 9.094179 9.062695 7.972209 6.755488 27 C 8.751696 9.673142 9.446145 8.242741 7.147641 28 C 10.133492 11.059481 10.815958 9.594879 8.519509 29 C 10.860027 11.885007 11.770838 10.608583 9.453319 30 C 10.304261 11.426023 11.472677 10.406449 9.166423 31 C 8.939901 10.082315 10.183440 9.165295 7.896548 32 H 7.977285 8.427400 8.140833 7.360508 6.849519 33 H 9.076972 10.046666 10.108150 9.211404 8.149082 34 H 5.175493 6.058435 5.889994 4.774834 3.598541 35 H 6.796186 8.068382 8.396184 7.547226 6.170884 36 H 2.926059 4.245388 5.259623 5.274990 4.279014 37 H 1.084880 2.136479 3.387538 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146625 1.083824 41 H 8.344018 9.150902 8.790053 7.531613 6.537569 42 H 11.939707 12.955281 12.815472 11.634140 10.498781 43 H 11.007161 12.180928 12.313822 11.297239 10.025346 44 H 7.008878 8.169811 8.492957 7.737032 6.502753 45 H 5.355559 6.449327 6.740542 6.029478 4.845784 46 H 6.432116 7.417477 7.287076 6.130050 4.898512 47 H 6.784376 7.936839 8.077389 7.109288 5.797350 48 H 7.829508 8.930521 8.921455 7.809925 6.527692 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403888 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720080 2.392786 1.384552 32 H 5.555747 5.486396 6.282337 7.062373 7.116561 33 H 3.026042 3.484170 3.852109 3.854863 3.435924 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739862 4.020292 4.968300 5.018281 4.062163 36 H 7.288095 8.332769 9.610352 10.006581 9.160130 37 H 8.325674 9.172510 10.535541 11.145353 10.466027 38 H 10.066697 10.690390 12.076587 12.870360 12.364793 39 H 8.213325 8.302508 9.607668 10.716282 10.653887 40 H 5.948266 6.225204 7.578028 8.564240 8.370382 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734898 3.973922 4.898686 4.949048 4.018694 45 H 3.456500 4.470854 5.686996 6.109059 5.412059 46 H 3.350412 3.701942 4.812346 5.528534 5.299723 47 H 4.010673 4.736863 5.666160 6.000059 5.444453 48 H 2.669741 3.181402 3.947206 4.292506 3.923333 31 32 33 34 35 31 C 0.000000 32 H 6.411513 0.000000 33 H 2.987875 4.162497 0.000000 34 H 4.436404 4.881033 4.865436 0.000000 35 H 2.792145 7.124613 4.746477 3.537608 0.000000 36 H 7.798866 8.815344 8.533770 5.318127 5.198802 37 H 9.084019 8.440377 9.244408 5.702655 6.800871 38 H 11.008014 9.191820 10.887705 7.081049 8.937803 39 H 9.484322 7.400096 9.494095 5.053204 8.091930 40 H 7.156055 6.464384 7.559830 2.810658 5.629120 41 H 3.371465 5.128724 4.055829 3.180201 4.515087 42 H 3.388367 7.825311 4.616193 6.935452 6.025874 43 H 2.133800 7.914512 3.969317 6.558044 4.529354 44 H 2.787707 5.163010 2.714176 3.617902 2.592945 45 H 4.094698 4.590177 3.807004 2.510080 3.091232 46 H 4.293697 7.291116 6.156142 2.657883 3.062331 47 H 4.447396 8.528199 6.766052 3.933978 2.517885 48 H 3.119831 7.773013 5.643938 3.751403 2.484806 36 37 38 39 40 36 H 0.000000 37 H 2.309976 0.000000 38 H 4.712107 2.466654 0.000000 39 H 6.289118 4.958116 4.298251 0.000000 40 H 4.746969 4.295628 4.958571 2.481848 0.000000 41 H 8.267797 8.877800 10.191169 7.486549 5.567754 42 H 11.068903 12.228489 13.944767 11.703309 9.590552 43 H 9.643789 11.082686 13.086125 11.599354 9.274053 44 H 5.965933 7.004269 8.971515 8.267311 6.075464 45 H 4.824937 5.459860 7.269894 6.604448 4.538281 46 H 5.807207 6.867842 8.445853 6.358069 4.011284 47 H 5.388629 6.974405 8.872163 7.525410 5.128634 48 H 6.710542 8.108406 9.923082 8.076516 5.683572 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466638 5.945772 4.491582 0.000000 45 H 4.550923 7.164022 6.059303 1.779292 0.000000 46 H 3.530815 6.493120 6.136230 4.755736 4.369441 47 H 4.902377 6.922409 6.029086 4.927145 4.844579 48 H 3.520046 5.196637 4.635364 4.446893 4.747881 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367508 0.0722972 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1210798530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000017 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 955. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000113 -0.000004365 -0.000002112 2 9 -0.000001157 -0.000001843 -0.000000456 3 9 0.000001786 0.000004384 0.000001685 4 8 0.000000697 0.000001458 0.000000536 5 7 -0.000002863 0.000001182 0.000001447 6 7 -0.000003110 0.000002054 0.000002377 7 7 -0.000004579 0.000003335 0.000002778 8 7 0.000000855 -0.000001222 -0.000001020 9 7 0.000001350 0.000001509 0.000000515 10 6 -0.000003715 0.000002993 0.000002545 11 6 -0.000002933 0.000001977 0.000001549 12 6 -0.000002046 -0.000000131 0.000000431 13 6 0.000000188 -0.000000391 -0.000000076 14 6 0.000000684 -0.000001418 -0.000001009 15 6 0.000002822 -0.000001281 -0.000001644 16 6 0.000000778 -0.000002146 -0.000001379 17 6 0.000000134 -0.000003912 -0.000001963 18 6 0.000000378 -0.000002317 -0.000001040 19 6 0.000000699 0.000001109 -0.000000238 20 6 0.000000542 -0.000001419 -0.000001067 21 6 -0.000000119 -0.000002278 -0.000000884 22 6 -0.000000058 -0.000001480 -0.000000716 23 6 0.000001131 0.000000004 -0.000000174 24 6 0.000001678 0.000000941 0.000000034 25 6 0.000001522 0.000000132 -0.000000315 26 6 0.000000212 0.000000637 0.000000237 27 6 0.000000850 0.000002312 0.000000878 28 6 0.000001546 0.000002774 0.000000674 29 6 0.000000480 0.000001851 0.000000921 30 6 -0.000000296 0.000000310 0.000000163 31 6 -0.000000333 -0.000000364 -0.000000104 32 1 -0.000004101 0.000004177 0.000003375 33 1 -0.000003441 0.000001240 0.000001906 34 1 0.000000737 0.000000812 0.000000259 35 1 0.000000370 -0.000002484 -0.000001272 36 1 -0.000000326 -0.000004876 -0.000002318 37 1 -0.000000914 -0.000003486 -0.000001414 38 1 -0.000000613 -0.000002085 -0.000000889 39 1 0.000002321 0.000002193 0.000000315 40 1 0.000002090 0.000000763 -0.000000279 41 1 0.000001517 0.000003018 0.000001029 42 1 0.000000759 0.000002373 0.000000896 43 1 -0.000000698 -0.000000534 -0.000000035 44 1 -0.000002612 -0.000001302 0.000000284 45 1 -0.000002189 -0.000001005 0.000000191 46 1 0.000003450 -0.000000212 -0.000001121 47 1 0.000003545 -0.000002249 -0.000002204 48 1 0.000003095 -0.000000739 -0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004876 RMS 0.000001856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000082 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 19 113 DE= 7.59D-11 DEPred=-4.89D-11 R=-1.55D+00 Trust test=-1.55D+00 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00202 0.00273 0.00374 0.00433 0.00690 Eigenvalues --- 0.00976 0.01014 0.01065 0.01352 0.01614 Eigenvalues --- 0.01710 0.01820 0.01925 0.02096 0.02106 Eigenvalues --- 0.02152 0.02160 0.02187 0.02198 0.02204 Eigenvalues --- 0.02212 0.02217 0.02233 0.02236 0.02244 Eigenvalues --- 0.02254 0.02265 0.02269 0.02300 0.02446 Eigenvalues --- 0.02487 0.02810 0.03298 0.03743 0.04569 Eigenvalues --- 0.04987 0.05190 0.05420 0.05566 0.05673 Eigenvalues --- 0.05792 0.05905 0.06584 0.06927 0.07460 Eigenvalues --- 0.08090 0.08421 0.08603 0.09623 0.12723 Eigenvalues --- 0.14999 0.15559 0.15858 0.15945 0.15975 Eigenvalues --- 0.15993 0.15999 0.16001 0.16005 0.16015 Eigenvalues --- 0.16017 0.16038 0.16134 0.16839 0.17642 Eigenvalues --- 0.18941 0.19831 0.21767 0.22022 0.22065 Eigenvalues --- 0.22840 0.22927 0.23308 0.23829 0.24240 Eigenvalues --- 0.24624 0.24636 0.24873 0.24968 0.24991 Eigenvalues --- 0.25095 0.25504 0.25993 0.26515 0.27691 Eigenvalues --- 0.29245 0.29426 0.29767 0.30564 0.31918 Eigenvalues --- 0.33239 0.33817 0.34260 0.34571 0.34610 Eigenvalues --- 0.34674 0.34720 0.35012 0.35398 0.35486 Eigenvalues --- 0.35517 0.35538 0.35557 0.35598 0.35693 Eigenvalues --- 0.35811 0.35868 0.36239 0.36326 0.37915 Eigenvalues --- 0.38845 0.39351 0.40144 0.42545 0.42674 Eigenvalues --- 0.43145 0.43795 0.45808 0.45953 0.46511 Eigenvalues --- 0.46930 0.47114 0.47352 0.47675 0.47797 Eigenvalues --- 0.48089 0.49141 0.50346 0.50798 0.52668 Eigenvalues --- 0.53222 0.54013 0.54402 0.56890 0.60169 Eigenvalues --- 0.64699 0.68671 1.29878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.06454980D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02384873D-03 Quartic linear search produced a step of -0.82777. Iteration 1 RMS(Cart)= 0.00005565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 -0.00000 0.00000 -0.00000 3.24618 R3 2.56010 0.00000 -0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 -0.00000 0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60996 0.00000 0.00000 -0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 0.00000 -0.00000 2.61886 R36 2.05013 0.00000 -0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-3.677361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963350 7.933983 6.651634 2 9 0 -2.033485 10.791888 2.892936 3 9 0 2.330440 9.570824 -0.073269 4 8 0 1.107539 8.410831 4.416123 5 7 0 1.139985 11.152623 5.064392 6 7 0 2.168744 10.875911 5.890116 7 7 0 2.738523 12.508544 4.434603 8 7 0 -0.478881 7.355813 6.488329 9 7 0 3.707010 4.241683 12.056719 10 6 0 3.100282 11.713522 5.476463 11 6 0 1.500069 12.121400 4.200890 12 6 0 -0.086702 10.387078 5.130330 13 6 0 -0.047050 9.169785 4.171169 14 6 0 -1.327773 8.298334 4.357735 15 6 0 -1.293612 7.068917 3.440051 16 6 0 -1.457886 7.852541 5.790804 17 6 0 -2.195273 7.250126 8.027586 18 6 0 -0.874474 7.014116 7.766719 19 6 0 2.936081 4.713999 11.333922 20 6 0 0.108864 6.431826 8.698279 21 6 0 -0.140703 6.388306 10.075658 22 6 0 0.780890 5.823560 10.942999 23 6 0 1.975860 5.299559 10.436796 24 6 0 2.241279 5.346970 9.064422 25 6 0 1.310561 5.910778 8.204370 26 6 0 0.048636 9.668730 2.734308 27 6 0 1.163740 9.371497 1.952155 28 6 0 1.248241 9.869677 0.660845 29 6 0 0.260979 10.664947 0.101224 30 6 0 -0.856143 10.968318 0.872962 31 6 0 -0.940070 10.468423 2.161390 32 1 0 4.072581 11.757366 5.945554 33 1 0 0.833756 12.504645 3.439966 34 1 0 1.010899 8.011557 5.298141 35 1 0 -2.196967 8.913811 4.110619 36 1 0 -2.752095 7.042084 8.928919 37 1 0 -1.053371 6.815307 10.477744 38 1 0 0.587750 5.792837 12.009297 39 1 0 3.170498 4.941039 8.680811 40 1 0 1.505589 5.945976 7.138819 41 1 0 1.961104 8.762109 2.357484 42 1 0 0.371491 11.034074 -0.911211 43 1 0 -1.661408 11.585867 0.492829 44 1 0 -0.929919 11.037469 4.890374 45 1 0 -0.180559 10.044667 6.162650 46 1 0 -0.400361 6.477150 3.649365 47 1 0 -2.176674 6.447447 3.604249 48 1 0 -1.273996 7.375096 2.391689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812492 0.000000 3 F 8.713655 5.416015 0.000000 4 O 4.668729 4.225584 4.795385 0.000000 5 N 5.451269 3.862158 5.505891 2.817574 0.000000 6 N 5.964331 5.162255 6.106665 3.061932 1.347863 7 N 7.638926 5.300538 5.396077 4.410408 2.188717 8 N 2.556079 5.210591 7.473496 2.814930 4.366244 9 N 9.345679 12.642523 13.320335 9.083929 10.160873 10 C 7.241103 5.820617 5.998611 4.000388 2.080186 11 C 6.592626 3.995541 5.046126 3.737476 1.346784 12 C 4.075187 2.993287 5.795368 2.416992 1.447469 13 C 4.023024 2.865488 4.881450 1.403242 2.477608 14 C 2.840745 2.976824 5.885198 2.438608 3.838770 15 C 3.721643 3.835004 5.633535 2.918728 5.023696 16 C 1.736111 4.167579 7.189664 2.963586 4.262294 17 C 1.717803 6.239782 9.565123 5.029758 5.927389 18 C 2.540270 6.274442 8.847240 4.135902 5.337401 19 C 8.191179 11.527687 12.412879 8.053948 9.164542 20 C 3.985440 7.569796 9.577514 4.821895 6.046012 21 C 4.698978 8.635141 10.919510 6.138327 7.032188 22 C 6.073635 9.869575 11.738879 7.028569 7.942662 23 C 6.757473 10.156296 11.350371 6.832460 7.988728 24 C 6.293040 9.274049 10.067090 5.681488 7.135734 25 C 4.977013 7.951051 9.107986 4.543380 6.112732 26 C 5.237065 2.371049 3.619214 2.352038 2.970230 27 C 6.417509 3.622820 2.345904 2.645218 3.585944 28 C 7.574560 4.074608 1.341414 4.031146 4.587908 29 C 7.795020 3.615845 2.347386 4.941260 5.063943 30 C 6.858611 2.344686 3.605920 4.790696 4.646136 31 C 5.538893 1.354749 4.061480 3.675623 3.636231 32 H 8.038727 6.894539 6.636434 4.725455 3.121263 33 H 6.754537 3.384354 4.815620 4.217481 2.135533 34 H 4.199121 4.773209 5.746700 0.972994 3.152395 35 H 2.829163 2.244248 6.199517 3.356499 4.130037 36 H 2.454820 7.142165 10.642654 6.093896 6.854151 37 H 4.420246 8.619926 11.417834 6.630119 7.275128 38 H 6.774907 10.722379 12.778832 8.048625 8.789992 39 H 7.120349 9.737216 9.938538 5.872208 7.468952 40 H 4.915377 7.350879 8.113823 3.694189 5.616590 41 H 6.586027 4.512588 2.588242 2.256094 3.703531 42 H 8.827703 4.507116 2.584710 5.983615 6.025983 43 H 7.277512 2.555261 4.507296 5.756748 5.379097 44 H 4.107128 2.295197 6.117086 3.357882 2.080395 45 H 3.526758 3.831802 6.739164 2.716426 2.043911 46 H 4.207718 4.675066 5.557527 2.569203 5.122012 47 H 3.480690 4.404616 6.602554 3.911531 5.938933 48 H 4.616643 3.535892 4.887659 3.292839 5.219229 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445095 6.412497 0.000000 9 N 9.187287 11.286080 7.630626 0.000000 10 C 1.319266 1.359560 5.729215 9.974781 0.000000 11 C 2.202693 1.318435 5.644417 11.343482 2.086656 12 C 2.429664 3.600909 3.344627 10.006647 3.469312 13 C 3.282589 4.356159 2.974257 10.028013 4.252068 14 C 4.606270 5.853763 2.479595 10.053845 5.702870 15 C 5.699467 6.843740 3.168295 10.355985 6.710113 16 C 4.722614 6.413072 1.300666 8.886852 5.981879 17 C 6.062982 8.056229 2.307917 7.753811 7.380585 18 C 5.262726 7.371939 1.381134 6.861521 6.567219 19 C 8.257905 10.411271 6.490063 1.157518 9.128532 20 C 5.646130 7.875312 2.466388 5.387253 6.872044 21 C 6.556746 8.807313 3.730866 4.830889 7.746903 22 C 7.279013 9.533130 4.876362 3.507831 8.363866 23 C 7.197584 9.411559 5.083731 2.596176 8.185851 24 C 6.375788 8.542284 4.250997 3.510536 7.358282 25 C 5.544800 7.731801 2.869673 4.834195 6.657058 26 C 3.988893 4.265095 4.440781 11.390517 4.584007 27 C 4.333686 4.299251 5.228581 11.614019 4.653603 28 C 5.404175 4.840022 6.577388 12.945493 5.479051 29 C 6.098799 5.321207 7.231382 14.002404 6.168820 30 C 5.859208 5.289537 6.687665 13.825570 6.115623 31 C 4.871773 4.781384 5.350088 12.581144 5.372562 32 H 2.098721 2.151035 6.354846 9.693579 1.080432 33 H 3.230820 2.148826 6.125847 12.279273 3.148068 34 H 3.145722 4.894209 2.016430 8.195080 4.254629 35 H 5.106455 6.114420 3.321549 10.946517 6.145304 36 H 6.938820 8.957005 3.349986 7.703597 8.245732 37 H 6.922200 9.127483 4.066646 5.637191 8.139910 38 H 8.110583 10.349035 5.836238 3.483979 9.167619 39 H 6.634320 8.688154 4.894494 3.489083 7.492616 40 H 5.128674 7.204180 2.519701 5.651248 6.210560 41 H 4.121985 4.353686 4.999507 10.842398 4.442588 42 H 7.036560 6.029480 8.306981 15.014309 6.979278 43 H 6.656186 5.978988 7.432210 14.713276 6.893953 44 H 3.259954 3.978599 4.038748 10.910559 4.128324 45 H 2.506884 4.192597 2.724885 9.139358 3.744308 46 H 5.565102 6.844480 2.972866 9.620364 6.558382 47 H 6.612046 7.847646 3.467788 10.532206 7.686546 48 H 6.028860 6.828330 4.173133 11.315542 6.889998 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332640 1.550278 0.000000 14 C 4.757849 2.549512 1.560284 0.000000 15 C 5.823325 3.914570 2.549921 1.534528 0.000000 16 C 5.431436 2.956392 2.519684 1.506435 2.483363 17 C 7.213076 4.762419 4.813720 3.913962 4.678814 18 C 6.666180 4.352930 4.273116 3.670949 4.347268 19 C 10.383250 8.933397 8.947521 8.927210 9.260083 20 C 7.384661 5.330340 5.292963 4.938430 5.479213 21 C 8.370986 6.359981 6.527510 6.144264 6.769321 22 C 9.253975 7.440802 7.598710 7.344158 7.883445 23 C 9.254752 7.635155 7.637336 7.540664 7.923037 24 C 8.372350 6.804356 6.617726 6.603149 6.862514 25 C 7.391590 5.607078 5.360126 5.240021 5.551733 26 C 3.205169 2.505047 1.524031 2.531404 3.009772 27 C 3.568178 3.563117 2.535887 3.625760 3.681615 28 C 4.203046 4.693194 3.806574 4.771998 4.693533 29 C 4.523700 5.048762 4.346820 5.122781 5.147422 30 C 4.237503 4.365210 3.842853 4.415302 4.688992 31 C 3.584156 3.090220 2.554047 3.111838 3.649192 32 H 3.129567 4.454426 5.178356 6.606806 7.553484 33 H 1.081597 2.861584 3.525871 4.817423 5.837194 34 H 4.281830 2.622210 1.931532 2.536925 3.106741 35 H 4.895391 2.768311 2.165949 1.093334 2.160867 36 H 8.138465 5.720366 5.872016 4.950008 5.679398 37 H 8.606601 6.502832 6.806550 6.303107 7.046357 38 H 10.092287 8.299525 8.558212 8.276057 8.865657 39 H 8.626565 7.271493 6.969346 7.084833 7.205672 40 H 6.838664 5.127650 4.648718 4.614754 4.772568 41 H 3.859474 3.810866 2.736482 3.877216 3.825183 42 H 5.346918 6.093337 5.429672 6.175238 6.117885 43 H 4.902187 5.042143 4.687621 5.084947 5.405944 44 H 2.748661 1.091606 2.187454 2.818662 4.240886 45 H 3.314489 1.091668 2.179275 2.761068 4.184079 46 H 5.981085 4.192752 2.765392 2.163005 1.091741 47 H 6.787354 4.713555 3.502546 2.171211 1.092239 48 H 5.787577 4.240502 2.809423 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026316 2.502250 3.721980 1.400483 22 C 5.972771 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196860 4.265375 1.438659 2.791083 24 C 5.538798 4.937613 3.764482 2.456427 2.420365 25 C 4.154521 3.757123 2.486619 3.724069 1.399826 26 C 3.861389 6.237272 5.764050 10.336346 6.786024 27 C 4.890335 7.259066 6.597024 10.623137 7.434018 28 C 6.140720 8.543343 7.946924 11.972652 8.815744 29 C 6.575367 8.973371 8.566075 12.990129 9.583935 30 C 5.852805 8.173546 7.947322 12.764370 9.096514 31 C 4.503734 6.807733 6.584547 11.501013 7.754050 32 H 6.771829 7.996003 7.091432 8.940646 7.186788 33 H 5.693868 7.604685 7.196162 11.288422 8.065634 34 H 2.522479 4.278923 3.262422 7.142189 3.856183 35 H 2.120273 4.255641 4.327228 9.806259 5.702958 36 H 3.489926 1.079692 2.208382 6.599952 2.934398 37 H 4.817353 2.737934 2.724185 4.589582 2.159709 38 H 6.862700 5.071778 4.650708 2.671082 3.405947 39 H 6.184733 5.877932 4.636272 2.673106 3.405342 40 H 3.772839 4.023318 2.683259 4.600322 2.149140 41 H 4.929959 7.191078 6.352622 9.895161 7.004762 42 H 7.641059 10.040350 9.644634 14.016553 10.657952 43 H 6.484419 8.709548 8.627262 13.634103 9.850249 44 H 3.351610 5.078108 4.946089 9.820974 6.065571 45 H 2.564226 3.917463 3.498399 8.054286 4.423325 46 H 2.756051 4.794582 4.179201 8.561131 5.074730 47 H 2.696658 4.495614 4.398067 9.428306 5.583284 48 H 3.437404 5.712066 5.401932 10.235708 6.524962 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043162 9.094182 9.062680 7.972179 6.755460 27 C 8.751703 9.673144 9.446130 8.242709 7.147610 28 C 10.133500 11.059483 10.815943 9.594848 8.519480 29 C 10.860035 11.885009 11.770823 10.608553 9.453292 30 C 10.304270 11.426025 11.472663 10.406421 9.166398 31 C 8.939910 10.082317 10.183426 9.165267 7.896523 32 H 7.977238 8.427321 8.140686 7.360311 6.849350 33 H 9.076981 10.046651 10.108081 9.211294 8.148986 34 H 5.175500 6.058436 5.889979 4.774801 3.598504 35 H 6.796182 8.068377 8.396180 7.547222 6.170880 36 H 2.926055 4.245386 5.259624 5.274993 4.279018 37 H 1.084880 2.136478 3.387538 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083823 41 H 8.344024 9.150904 8.790037 7.531579 6.537535 42 H 11.939715 12.955283 12.815457 11.634110 10.498754 43 H 11.007170 12.180930 12.313808 11.297213 10.025323 44 H 7.008905 8.169821 8.492936 7.736986 6.502713 45 H 5.355577 6.449331 6.740514 6.029423 4.845730 46 H 6.432150 7.417522 7.287137 6.130123 4.898581 47 H 6.784379 7.936855 8.077431 7.109349 5.797407 48 H 7.829526 8.930550 8.921500 7.809982 6.527742 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555774 5.486435 6.282389 7.062427 7.116608 33 H 3.026017 3.484120 3.852061 3.854836 3.435924 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739867 4.020298 4.968308 5.018289 4.062170 36 H 7.288112 8.332777 9.610360 10.006596 9.160152 37 H 8.325697 9.172532 10.535563 11.145376 10.466051 38 H 10.066707 10.690401 12.076598 12.870370 12.364803 39 H 8.213281 8.302461 9.607622 10.716238 10.653846 40 H 5.948220 6.225154 7.577981 8.564198 8.370344 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734892 3.973916 4.898677 4.949038 4.018684 45 H 3.456499 4.470858 5.686998 6.109058 5.412055 46 H 3.350390 3.701915 4.812315 5.528501 5.299692 47 H 4.010670 4.736861 5.666157 6.000055 5.444447 48 H 2.669738 3.181409 3.947206 4.292494 3.923312 31 32 33 34 35 31 C 0.000000 32 H 6.411547 0.000000 33 H 2.987878 4.162497 0.000000 34 H 4.436404 4.880996 4.865392 0.000000 35 H 2.792150 7.124607 4.746488 3.537609 0.000000 36 H 7.798890 8.815359 8.533844 5.318134 5.198803 37 H 9.084043 8.440383 9.244464 5.702675 6.800868 38 H 11.008024 9.191769 10.887713 7.081057 8.937798 39 H 9.484282 7.399844 9.493943 5.053158 8.091926 40 H 7.156017 6.464176 7.559696 2.810593 5.629118 41 H 3.371464 5.128756 4.055769 3.180202 4.515092 42 H 3.388367 7.825371 4.616168 6.935453 6.025883 43 H 2.133800 7.914559 3.969334 6.558044 4.529361 44 H 2.787700 5.163008 2.714192 3.617899 2.592943 45 H 4.094693 4.590170 3.807011 2.510076 3.091208 46 H 4.293672 7.291116 6.156102 2.657917 3.062330 47 H 4.447391 8.528197 6.766042 3.933997 2.517891 48 H 3.119810 7.773039 5.643915 3.751439 2.484801 36 37 38 39 40 36 H 0.000000 37 H 2.309967 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289122 4.958116 4.298251 0.000000 40 H 4.746976 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877821 10.191180 7.486499 5.567698 42 H 11.068917 12.228512 13.944778 11.703265 9.590511 43 H 9.643816 11.082710 13.086135 11.599315 9.274019 44 H 5.966010 7.004326 8.971540 8.267242 6.075401 45 H 4.824992 5.459908 7.269913 6.604373 4.538201 46 H 5.807193 6.867861 8.445892 6.358154 4.011369 47 H 5.388582 6.974386 8.872168 7.525490 5.128715 48 H 6.710518 8.108410 9.923105 8.076585 5.683636 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466633 5.945761 4.491572 0.000000 45 H 4.550930 7.164021 6.059297 1.779292 0.000000 46 H 3.530794 6.493086 6.136200 4.755738 4.369450 47 H 4.902376 6.922404 6.029080 4.927151 4.844573 48 H 3.520064 5.196624 4.635337 4.446886 4.747879 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216394073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= 0.000007 0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000036 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2770. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3580 3414. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3227 384. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000143 -0.000004163 -0.000002117 2 9 -0.000001134 -0.000001842 -0.000000536 3 9 0.000001980 0.000004353 0.000001517 4 8 0.000000749 0.000001355 0.000000393 5 7 -0.000002880 0.000001231 0.000001293 6 7 -0.000002913 0.000001871 0.000001944 7 7 -0.000004248 0.000003237 0.000002882 8 7 0.000000747 -0.000001400 -0.000000956 9 7 0.000001226 0.000001562 0.000000404 10 6 -0.000003694 0.000003217 0.000002722 11 6 -0.000003445 0.000001873 0.000001961 12 6 -0.000002098 -0.000000426 0.000000426 13 6 0.000000004 0.000000037 -0.000000036 14 6 0.000000843 -0.000001538 -0.000000989 15 6 0.000002948 -0.000001170 -0.000001478 16 6 0.000000520 -0.000002139 -0.000001397 17 6 0.000000001 -0.000003946 -0.000001968 18 6 0.000000433 -0.000002280 -0.000001070 19 6 0.000000993 0.000000951 0.000000034 20 6 0.000000617 -0.000001468 -0.000000916 21 6 -0.000000126 -0.000002208 -0.000001061 22 6 0.000000085 -0.000001529 -0.000000746 23 6 0.000000905 0.000000120 -0.000000225 24 6 0.000001640 0.000000929 0.000000015 25 6 0.000001443 0.000000098 -0.000000325 26 6 0.000000245 0.000000657 0.000000229 27 6 0.000000978 0.000002279 0.000000823 28 6 0.000001197 0.000002793 0.000001066 29 6 0.000000607 0.000001872 0.000000716 30 6 -0.000000262 0.000000286 0.000000214 31 6 -0.000000356 -0.000000343 0.000000033 32 1 -0.000004073 0.000004202 0.000003340 33 1 -0.000003470 0.000001297 0.000001826 34 1 0.000000667 0.000000798 0.000000238 35 1 0.000000293 -0.000002558 -0.000001347 36 1 -0.000000271 -0.000004896 -0.000002318 37 1 -0.000000907 -0.000003434 -0.000001417 38 1 -0.000000577 -0.000002073 -0.000000868 39 1 0.000002320 0.000002158 0.000000338 40 1 0.000002061 0.000000765 -0.000000288 41 1 0.000001504 0.000003049 0.000001006 42 1 0.000000732 0.000002368 0.000000920 43 1 -0.000000724 -0.000000530 -0.000000052 44 1 -0.000002620 -0.000001315 0.000000185 45 1 -0.000002149 -0.000000827 0.000000280 46 1 0.000003432 -0.000000221 -0.000001151 47 1 0.000003498 -0.000002275 -0.000002229 48 1 0.000003135 -0.000000777 -0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004896 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000043 Search for a local minimum. Step number 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 19 114 DE= -6.46D-11 DEPred=-3.68D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00201 0.00271 0.00336 0.00411 0.00690 Eigenvalues --- 0.00967 0.01011 0.01063 0.01348 0.01615 Eigenvalues --- 0.01705 0.01821 0.01924 0.02096 0.02106 Eigenvalues --- 0.02152 0.02160 0.02188 0.02198 0.02204 Eigenvalues --- 0.02212 0.02217 0.02233 0.02236 0.02244 Eigenvalues --- 0.02258 0.02266 0.02269 0.02298 0.02446 Eigenvalues --- 0.02487 0.02795 0.03288 0.03753 0.04554 Eigenvalues --- 0.04989 0.05163 0.05438 0.05559 0.05674 Eigenvalues --- 0.05781 0.05886 0.06585 0.06939 0.07254 Eigenvalues --- 0.08135 0.08421 0.08591 0.09669 0.12722 Eigenvalues --- 0.14847 0.15534 0.15858 0.15941 0.15975 Eigenvalues --- 0.15994 0.15999 0.16000 0.16005 0.16014 Eigenvalues --- 0.16017 0.16041 0.16138 0.16837 0.17615 Eigenvalues --- 0.18934 0.19862 0.21708 0.22013 0.22065 Eigenvalues --- 0.22809 0.22926 0.23313 0.23813 0.24249 Eigenvalues --- 0.24592 0.24637 0.24883 0.24976 0.24990 Eigenvalues --- 0.25099 0.25518 0.25993 0.26494 0.27624 Eigenvalues --- 0.29251 0.29416 0.29647 0.30545 0.31820 Eigenvalues --- 0.33231 0.33879 0.34199 0.34581 0.34585 Eigenvalues --- 0.34676 0.34720 0.35010 0.35398 0.35487 Eigenvalues --- 0.35518 0.35539 0.35563 0.35594 0.35692 Eigenvalues --- 0.35789 0.35884 0.36202 0.36328 0.38000 Eigenvalues --- 0.38935 0.39409 0.40158 0.42544 0.42674 Eigenvalues --- 0.43153 0.43762 0.45808 0.46028 0.46510 Eigenvalues --- 0.46928 0.47100 0.47328 0.47647 0.47825 Eigenvalues --- 0.48087 0.49503 0.50416 0.50786 0.52530 Eigenvalues --- 0.53243 0.54035 0.54474 0.56901 0.60146 Eigenvalues --- 0.64688 0.68396 1.29900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-4.28178071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54070 0.45930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 -0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 -0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 -0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 0.00000 -0.00000 2.04531 R47 2.61870 0.00000 -0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 -0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 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-0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D100 0.00387 -0.00000 -0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 -0.00000 -0.00000 -0.00000 -0.00000 -3.10764 D102 0.02451 0.00000 -0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 -0.00000 -0.00000 0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 0.00000 0.00000 -0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D109 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 -0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 -0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D115 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 D116 3.13847 0.00000 0.00000 -0.00000 0.00000 3.13848 D117 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.173925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963334 7.934027 6.651647 2 9 0 -2.033485 10.791878 2.892934 3 9 0 2.330448 9.570830 -0.073267 4 8 0 1.107549 8.410840 4.416128 5 7 0 1.139973 11.152639 5.064385 6 7 0 2.168743 10.875937 5.890099 7 7 0 2.738490 12.508583 4.434588 8 7 0 -0.478878 7.355804 6.488329 9 7 0 3.706990 4.241635 12.056713 10 6 0 3.100267 11.713560 5.476442 11 6 0 1.500039 12.121425 4.200883 12 6 0 -0.086704 10.387080 5.130330 13 6 0 -0.047044 9.169787 4.171171 14 6 0 -1.327762 8.298327 4.357736 15 6 0 -1.293586 7.068904 3.440062 16 6 0 -1.457879 7.852545 5.790807 17 6 0 -2.195262 7.250163 8.027598 18 6 0 -0.874470 7.014125 7.766725 19 6 0 2.936065 4.713960 11.333917 20 6 0 0.108863 6.431821 8.698282 21 6 0 -0.140695 6.388316 10.075663 22 6 0 0.780893 5.823558 10.943002 23 6 0 1.975849 5.299530 10.436794 24 6 0 2.241259 5.346926 9.064418 25 6 0 1.310546 5.910745 8.204368 26 6 0 0.048641 9.668730 2.734309 27 6 0 1.163747 9.371501 1.952157 28 6 0 1.248247 9.869678 0.660846 29 6 0 0.260981 10.664943 0.101223 30 6 0 -0.856143 10.968309 0.872960 31 6 0 -0.940068 10.468417 2.161389 32 1 0 4.072569 11.757414 5.945525 33 1 0 0.833715 12.504664 3.439967 34 1 0 1.010906 8.011558 5.298143 35 1 0 -2.196960 8.913796 4.110609 36 1 0 -2.752082 7.042139 8.928937 37 1 0 -1.053351 6.815340 10.477752 38 1 0 0.587760 5.792848 12.009301 39 1 0 3.170468 4.940974 8.680803 40 1 0 1.505567 5.945932 7.138816 41 1 0 1.961114 8.762117 2.357488 42 1 0 0.371492 11.034068 -0.911212 43 1 0 -1.661411 11.585854 0.492825 44 1 0 -0.929930 11.037462 4.890378 45 1 0 -0.180552 10.044670 6.162651 46 1 0 -0.400336 6.477141 3.649392 47 1 0 -2.176649 6.447433 3.604253 48 1 0 -1.273957 7.375075 2.391698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812469 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668724 4.225583 4.795386 0.000000 5 N 5.451238 3.862148 5.505889 2.817578 0.000000 6 N 5.964311 5.162246 6.106651 3.061931 1.347863 7 N 7.638894 5.300520 5.396077 4.410419 2.188717 8 N 2.556078 5.210593 7.473500 2.814937 4.366264 9 N 9.345679 12.642531 13.320345 9.083936 10.160916 10 C 7.241080 5.820603 5.998598 4.000393 2.080186 11 C 6.592590 3.995524 5.046134 3.737488 1.346784 12 C 4.075154 2.993286 5.795369 2.416991 1.447469 13 C 4.023010 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885197 2.438607 3.838771 15 C 3.721663 3.835014 5.633536 2.918723 5.023696 16 C 1.736111 4.167574 7.189665 2.963588 4.262293 17 C 1.717803 6.239767 9.565122 5.029756 5.927373 18 C 2.540270 6.274438 8.847243 4.135905 5.337408 19 C 8.191179 11.527694 12.412889 8.053956 9.164583 20 C 3.985440 7.569796 9.577519 4.821901 6.046034 21 C 4.698978 8.635138 10.919511 6.138326 7.032197 22 C 6.073635 9.869575 11.738881 7.028571 7.942681 23 C 6.757473 10.156302 11.350380 6.832468 7.988765 24 C 6.293039 9.274058 10.067105 5.681502 7.135784 25 C 4.977013 7.951059 9.108000 4.543396 6.112777 26 C 5.237053 2.371049 3.619214 2.352039 2.970226 27 C 6.417502 3.622820 2.345904 2.645218 3.585942 28 C 7.574552 4.074608 1.341414 4.031147 4.587904 29 C 7.795009 3.615845 2.347386 4.941261 5.063936 30 C 6.858596 2.344686 3.605920 4.790697 4.646127 31 C 5.538876 1.354749 4.061480 3.675623 3.636223 32 H 8.038708 6.894525 6.636414 4.725458 3.121263 33 H 6.754495 3.384334 4.815642 4.217496 2.135532 34 H 4.199115 4.773209 5.746700 0.972994 3.152410 35 H 2.829160 2.244248 6.199510 3.356499 4.130040 36 H 2.454820 7.142147 10.642653 6.093893 6.854128 37 H 4.420246 8.619918 11.417829 6.630113 7.275121 38 H 6.774908 10.722377 12.778832 8.048623 8.790003 39 H 7.120349 9.737229 9.938558 5.872228 7.469015 40 H 4.915376 7.350891 8.113843 3.694214 5.616647 41 H 6.586024 4.512588 2.588241 2.256095 3.703533 42 H 8.827692 4.507116 2.584710 5.983616 6.025975 43 H 7.277494 2.555261 4.507296 5.756749 5.379087 44 H 4.107080 2.295197 6.117094 3.357882 2.080395 45 H 3.526728 3.831805 6.739163 2.716421 2.043911 46 H 4.207732 4.675079 5.557542 2.569201 5.122016 47 H 3.480725 4.404620 6.602551 3.911529 5.938934 48 H 4.616664 3.535911 4.887650 3.292825 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445123 6.412522 0.000000 9 N 9.187344 11.286151 7.630624 0.000000 10 C 1.319266 1.359560 5.729244 9.974856 0.000000 11 C 2.202693 1.318435 5.644437 11.343535 2.086656 12 C 2.429665 3.600909 3.344638 10.006668 3.469312 13 C 3.282586 4.356161 2.974263 10.028022 4.252068 14 C 4.606273 5.853764 2.479594 10.053841 5.702872 15 C 5.699465 6.843743 3.168280 10.355959 6.710112 16 C 4.722620 6.413074 1.300666 8.886851 5.981885 17 C 6.062976 8.056215 2.307917 7.753811 7.380578 18 C 5.262743 7.371952 1.381134 6.861521 6.567239 19 C 8.257960 10.411337 6.490062 1.157518 9.128603 20 C 5.646164 7.875345 2.466388 5.387253 6.872083 21 C 6.556767 8.807332 3.730866 4.830888 7.746928 22 C 7.279044 9.533162 4.876362 3.507831 8.363904 23 C 7.197636 9.411617 5.083731 2.596176 8.185914 24 C 6.375855 8.542359 4.250996 3.510536 7.358363 25 C 5.544860 7.731864 2.869672 4.834194 6.657128 26 C 3.988883 4.265090 4.440785 11.390526 4.583998 27 C 4.333674 4.299251 5.228586 11.614028 4.653594 28 C 5.404160 4.840017 6.577392 12.945503 5.479036 29 C 6.098783 5.321194 7.231385 14.002414 6.168802 30 C 5.859194 5.289520 6.687668 13.825580 6.115605 31 C 4.871761 4.781370 5.350091 12.581153 5.372547 32 H 2.098721 2.151035 6.354879 9.693668 1.080432 33 H 3.230820 2.148826 6.125862 12.279319 3.148068 34 H 3.145737 4.894231 2.016436 8.195087 4.254649 35 H 5.106461 6.114419 3.321551 10.946519 6.145306 36 H 6.938809 8.956984 3.349986 7.703598 8.245719 37 H 6.922204 9.127481 4.066647 5.637191 8.139915 38 H 8.110606 10.349058 5.836238 3.483979 9.167648 39 H 6.634400 8.688248 4.894493 3.489082 7.492715 40 H 5.128747 7.204257 2.519700 5.651248 6.210643 41 H 4.121975 4.353695 4.999513 10.842407 4.442584 42 H 7.036544 6.029465 8.306984 15.014319 6.979258 43 H 6.656172 5.978967 7.432212 14.713286 6.893933 44 H 3.259955 3.978598 4.038750 10.910575 4.128325 45 H 2.506886 4.192597 2.724898 9.139375 3.744309 46 H 5.565100 6.844491 2.972841 9.620325 6.558385 47 H 6.612047 7.847648 3.467774 10.532180 7.686548 48 H 6.028850 6.828326 4.173118 11.315511 6.889988 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332644 1.550278 0.000000 14 C 4.757850 2.549512 1.560284 0.000000 15 C 5.823328 3.914570 2.549920 1.534528 0.000000 16 C 5.431433 2.956386 2.519683 1.506435 2.483362 17 C 7.213057 4.762398 4.813713 3.913962 4.678821 18 C 6.666186 4.352928 4.273116 3.670948 4.347260 19 C 10.383299 8.933417 8.947529 8.927207 9.260058 20 C 7.384684 5.330348 5.292967 4.938428 5.479198 21 C 8.370997 6.359980 6.527509 6.144263 6.769310 22 C 9.253997 7.440807 7.598712 7.344156 7.883429 23 C 9.254795 7.635172 7.637344 7.540662 7.923014 24 C 8.372408 6.804382 6.617739 6.603146 6.862486 25 C 7.391640 5.607102 5.360139 5.240019 5.551707 26 C 3.205168 2.505047 1.524031 2.531403 3.009776 27 C 3.568185 3.563118 2.535887 3.625759 3.681615 28 C 4.203049 4.693195 3.806573 4.771997 4.693536 29 C 4.523695 5.048763 4.346820 5.122780 5.147428 30 C 4.237492 4.365210 3.842853 4.415301 4.689000 31 C 3.584145 3.090220 2.554047 3.111838 3.649200 32 H 3.129567 4.454426 5.178355 6.606809 7.553482 33 H 1.081597 2.861584 3.525876 4.817422 5.837199 34 H 4.281849 2.622215 1.931533 2.536921 3.106725 35 H 4.895389 2.768316 2.165950 1.093334 2.160867 36 H 8.138438 5.720340 5.872006 4.950008 5.679409 37 H 8.606592 6.502820 6.806544 6.303107 7.046353 38 H 10.092300 8.299525 8.558211 8.276056 8.865644 39 H 8.626639 7.271527 6.969363 7.084829 7.205639 40 H 6.838727 5.127683 4.648737 4.614750 4.772536 41 H 3.859487 3.810868 2.736482 3.877215 3.825180 42 H 5.346913 6.093338 5.429671 6.175237 6.117891 43 H 4.902172 5.042143 4.687620 5.084947 5.405953 44 H 2.748659 1.091606 2.187454 2.818658 4.240886 45 H 3.314488 1.091668 2.179275 2.761073 4.184079 46 H 5.981096 4.192752 2.765396 2.163005 1.091741 47 H 6.787355 4.713555 3.502545 2.171211 1.092239 48 H 5.787576 4.240501 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026317 2.502250 3.721979 1.400483 22 C 5.972771 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538797 4.937613 3.764482 2.456426 2.420365 25 C 4.154520 3.757123 2.486618 3.724069 1.399826 26 C 3.861387 6.237265 5.764050 10.336355 6.786028 27 C 4.890335 7.259063 6.597026 10.623146 7.434023 28 C 6.140719 8.543339 7.946925 11.972661 8.815749 29 C 6.575365 8.973365 8.566075 12.990139 9.583939 30 C 5.852802 8.173536 7.947320 12.764379 9.096517 31 C 4.503730 6.807722 6.584545 11.501021 7.754053 32 H 6.771838 7.996002 7.091457 8.940731 7.186834 33 H 5.693862 7.604660 7.196163 11.288464 8.065650 34 H 2.522479 4.278920 3.262424 7.142196 3.856189 35 H 2.120273 4.255641 4.327229 9.806261 5.702960 36 H 3.489926 1.079692 2.208382 6.599952 2.934399 37 H 4.817353 2.737935 2.724185 4.589582 2.159709 38 H 6.862700 5.071778 4.650708 2.671082 3.405947 39 H 6.184733 5.877932 4.636271 2.673106 3.405342 40 H 3.772838 4.023318 2.683259 4.600322 2.149140 41 H 4.929960 7.191079 6.352626 9.895170 7.004768 42 H 7.641056 10.040343 9.644634 14.016562 10.657956 43 H 6.484414 8.709536 8.627259 13.634112 9.850251 44 H 3.351596 5.078075 4.946078 9.820988 6.065571 45 H 2.564224 3.917442 3.498397 8.054302 4.423332 46 H 2.756047 4.794582 4.179185 8.561093 5.074705 47 H 2.696663 4.495632 4.398066 9.428281 5.583273 48 H 3.437404 5.712073 5.401925 10.235679 6.524946 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043161 9.094183 9.062688 7.972192 6.755472 27 C 8.751703 9.673146 9.446138 8.242724 7.147624 28 C 10.133499 11.059485 10.815952 9.594862 8.519493 29 C 10.860034 11.885011 11.770831 10.608566 9.453303 30 C 10.304268 11.426027 11.472670 10.406432 9.166408 31 C 8.939908 10.082318 10.183433 9.165278 7.896533 32 H 7.977271 8.427369 8.140762 7.360404 6.849430 33 H 9.076985 10.046666 10.108117 9.211344 8.149028 34 H 5.175500 6.058438 5.889987 4.774815 3.598520 35 H 6.796186 8.068381 8.396182 7.547223 6.170881 36 H 2.926056 4.245387 5.259625 5.274994 4.279018 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344025 9.150906 8.790046 7.531595 6.537550 42 H 11.939714 12.955285 12.815465 11.634123 10.498765 43 H 11.007168 12.180931 12.313815 11.297223 10.025332 44 H 7.008896 8.169820 8.492947 7.737005 6.502729 45 H 5.355574 6.449334 6.740528 6.029446 4.845753 46 H 6.432128 7.417494 7.287102 6.130083 4.898544 47 H 6.784375 7.936845 8.077409 7.109320 5.797380 48 H 7.829515 8.930533 8.921474 7.809951 6.527715 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555763 5.486421 6.282370 7.062405 7.116587 33 H 3.026023 3.484138 3.852077 3.854843 3.435918 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739863 4.020293 4.968302 5.018283 4.062165 36 H 7.288103 8.332773 9.610355 10.006588 9.160140 37 H 8.325691 9.172527 10.535558 11.145370 10.466044 38 H 10.066706 10.690400 12.076597 12.870369 12.364802 39 H 8.213298 8.302480 9.607641 10.716255 10.653862 40 H 5.948238 6.225174 7.578000 8.564214 8.370358 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734897 3.973921 4.898684 4.949045 4.018690 45 H 3.456499 4.470856 5.686997 6.109059 5.412057 46 H 3.350403 3.701929 4.812332 5.528520 5.299710 47 H 4.010670 4.736859 5.666155 6.000054 5.444448 48 H 2.669738 3.181401 3.947202 4.292498 3.923323 31 32 33 34 35 31 C 0.000000 32 H 6.411531 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.881016 4.865410 0.000000 35 H 2.792146 7.124610 4.746482 3.537608 0.000000 36 H 7.798877 8.815352 8.533810 5.318131 5.198802 37 H 9.084036 8.440394 9.244450 5.702670 6.800873 38 H 11.008023 9.191807 10.887720 7.081057 8.937802 39 H 9.484297 7.399959 9.494008 5.053176 8.091926 40 H 7.156031 6.464268 7.559751 2.810618 5.629117 41 H 3.371464 5.128748 4.055792 3.180202 4.515088 42 H 3.388367 7.825346 4.616174 6.935453 6.025877 43 H 2.133801 7.914537 3.969321 6.558044 4.529356 44 H 2.787704 5.163009 2.714189 3.617901 2.592944 45 H 4.094695 4.590172 3.807009 2.510077 3.091222 46 H 4.293687 7.291118 6.156118 2.657898 3.062331 47 H 4.447393 8.528199 6.766043 3.933987 2.517888 48 H 3.119822 7.773026 5.643920 3.751418 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309968 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289122 4.958116 4.298251 0.000000 40 H 4.746975 4.295629 4.958571 2.481847 0.000000 41 H 8.267798 8.877817 10.191179 7.486520 5.567721 42 H 11.068909 12.228506 13.944777 11.703283 9.590527 43 H 9.643801 11.082703 13.086134 11.599330 9.274031 44 H 5.965970 7.004306 8.971534 8.267270 6.075425 45 H 4.824966 5.459895 7.269911 6.604403 4.538232 46 H 5.807197 6.867846 8.445867 6.358109 4.011325 47 H 5.388605 6.974392 8.872162 7.525452 5.128679 48 H 6.710529 8.108406 9.923090 8.076547 5.683602 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466638 5.945768 4.491577 0.000000 45 H 4.550927 7.164021 6.059300 1.779292 0.000000 46 H 3.530804 6.493105 6.136218 4.755738 4.369444 47 H 4.902373 6.922403 6.029082 4.927148 4.844576 48 H 3.520048 5.196628 4.635353 4.446890 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367503 0.0722975 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1214107123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000028 0.000011 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1278 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 -0.000004418 -0.000002127 2 9 -0.000001197 -0.000001820 -0.000000517 3 9 0.000001933 0.000004347 0.000001553 4 8 0.000000705 0.000001256 0.000000443 5 7 -0.000002907 0.000001022 0.000001471 6 7 -0.000003071 0.000002136 0.000001968 7 7 -0.000003984 0.000003129 0.000002765 8 7 0.000000843 -0.000001179 -0.000000825 9 7 0.000001255 0.000001580 0.000000415 10 6 -0.000003772 0.000003205 0.000002766 11 6 -0.000003462 0.000001814 0.000002010 12 6 -0.000001942 -0.000000325 0.000000462 13 6 0.000000005 0.000000010 0.000000008 14 6 0.000000948 -0.000001475 -0.000001053 15 6 0.000002881 -0.000001197 -0.000001464 16 6 0.000000673 -0.000002300 -0.000001208 17 6 0.000000030 -0.000003966 -0.000001951 18 6 0.000000424 -0.000002248 -0.000001314 19 6 0.000000834 0.000001029 -0.000000093 20 6 0.000000570 -0.000001430 -0.000000931 21 6 -0.000000178 -0.000002308 -0.000001007 22 6 0.000000125 -0.000001556 -0.000000780 23 6 0.000001043 0.000000059 -0.000000131 24 6 0.000001648 0.000000972 0.000000127 25 6 0.000001522 0.000000174 -0.000000390 26 6 0.000000234 0.000000638 0.000000248 27 6 0.000001015 0.000002232 0.000000788 28 6 0.000001220 0.000002827 0.000000964 29 6 0.000000590 0.000001858 0.000000756 30 6 -0.000000212 0.000000289 0.000000203 31 6 -0.000000372 -0.000000299 -0.000000062 32 1 -0.000004085 0.000004208 0.000003331 33 1 -0.000003521 0.000001331 0.000001690 34 1 0.000000701 0.000000869 0.000000189 35 1 0.000000306 -0.000002467 -0.000001329 36 1 -0.000000282 -0.000004906 -0.000002339 37 1 -0.000000926 -0.000003502 -0.000001439 38 1 -0.000000613 -0.000002112 -0.000000890 39 1 0.000002328 0.000002223 0.000000330 40 1 0.000002060 0.000000793 -0.000000253 41 1 0.000001507 0.000003027 0.000001022 42 1 0.000000739 0.000002366 0.000000940 43 1 -0.000000715 -0.000000523 -0.000000031 44 1 -0.000002634 -0.000001259 0.000000173 45 1 -0.000002197 -0.000000877 0.000000232 46 1 0.000003444 -0.000000193 -0.000001169 47 1 0.000003497 -0.000002277 -0.000002197 48 1 0.000003116 -0.000000754 -0.000001356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004906 RMS 0.000001855 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 0.000000111 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 19 115 DE= 8.19D-12 DEPred=-2.17D-11 R=-3.77D-01 Trust test=-3.77D-01 RLast= 9.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00239 0.00290 0.00381 0.00516 0.00693 Eigenvalues --- 0.00911 0.00998 0.01149 0.01434 0.01617 Eigenvalues --- 0.01703 0.01825 0.01924 0.02090 0.02103 Eigenvalues --- 0.02152 0.02160 0.02188 0.02199 0.02205 Eigenvalues --- 0.02210 0.02215 0.02233 0.02235 0.02244 Eigenvalues --- 0.02259 0.02266 0.02270 0.02301 0.02451 Eigenvalues --- 0.02487 0.02762 0.03276 0.03787 0.04535 Eigenvalues --- 0.04979 0.05026 0.05426 0.05571 0.05676 Eigenvalues --- 0.05809 0.05932 0.06581 0.06959 0.07912 Eigenvalues --- 0.08219 0.08420 0.08759 0.09594 0.12742 Eigenvalues --- 0.15040 0.15423 0.15858 0.15950 0.15977 Eigenvalues --- 0.15994 0.15999 0.16001 0.16006 0.16013 Eigenvalues --- 0.16019 0.16058 0.16145 0.16832 0.17815 Eigenvalues --- 0.18818 0.20042 0.21874 0.22029 0.22184 Eigenvalues --- 0.22873 0.22927 0.23298 0.23865 0.24411 Eigenvalues --- 0.24581 0.24660 0.24802 0.24967 0.24991 Eigenvalues --- 0.25094 0.25661 0.25988 0.26661 0.27809 Eigenvalues --- 0.29211 0.29337 0.29587 0.30618 0.31784 Eigenvalues --- 0.33253 0.34012 0.34416 0.34536 0.34652 Eigenvalues --- 0.34710 0.34851 0.35024 0.35406 0.35491 Eigenvalues --- 0.35502 0.35537 0.35552 0.35631 0.35700 Eigenvalues --- 0.35788 0.35966 0.36290 0.36396 0.38454 Eigenvalues --- 0.38822 0.39449 0.40176 0.42555 0.42674 Eigenvalues --- 0.43160 0.43918 0.45803 0.45946 0.46544 Eigenvalues --- 0.46904 0.47039 0.47216 0.47761 0.47908 Eigenvalues --- 0.48122 0.49219 0.50326 0.50929 0.53022 Eigenvalues --- 0.53689 0.54294 0.54517 0.57322 0.60575 Eigenvalues --- 0.64676 0.71658 1.30178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.61820923D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.38983681D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06283 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62108 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00829 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85650 0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 -0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 -0.00000 0.00000 0.00000 0.00000 2.16298 A42 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 0.00000 0.00000 2.10563 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 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2.09474 A77 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 -0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 0.00000 0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A81 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A83 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D2 3.12151 -0.00000 0.00000 -0.00001 -0.00001 3.12150 D3 0.00742 0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 0.00000 0.00000 -0.00000 -0.00000 -3.11002 D5 1.18028 0.00000 0.00000 -0.00001 -0.00001 1.18026 D6 -0.94344 -0.00000 0.00000 -0.00002 -0.00002 -0.94346 D7 -3.03978 0.00000 0.00000 -0.00002 -0.00002 -3.03979 D8 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00774 D9 3.08010 -0.00000 0.00000 0.00000 0.00000 3.08010 D10 -0.00969 0.00000 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0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-7.152203D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963363 7.933951 6.651619 2 9 0 -2.033479 10.791905 2.892955 3 9 0 2.330416 9.570818 -0.073286 4 8 0 1.107534 8.410820 4.416113 5 7 0 1.140005 11.152602 5.064393 6 7 0 2.168755 10.875887 5.890126 7 7 0 2.738559 12.508506 4.434607 8 7 0 -0.478883 7.355819 6.488328 9 7 0 3.707025 4.241744 12.056736 10 6 0 3.100303 11.713486 5.476474 11 6 0 1.500104 12.121372 4.200887 12 6 0 -0.086690 10.387070 5.130332 13 6 0 -0.047051 9.169781 4.171166 14 6 0 -1.327779 8.298336 4.357733 15 6 0 -1.293629 7.068924 3.440042 16 6 0 -1.457891 7.852537 5.790799 17 6 0 -2.195285 7.250094 8.027571 18 6 0 -0.874481 7.014107 7.766713 19 6 0 2.936092 4.714046 11.333934 20 6 0 0.108860 6.431827 8.698277 21 6 0 -0.140725 6.388278 10.075652 22 6 0 0.780873 5.823546 10.942997 23 6 0 1.975866 5.299588 10.436803 24 6 0 2.241302 5.347028 9.064434 25 6 0 1.310579 5.910821 8.204378 26 6 0 0.048631 9.668731 2.734308 27 6 0 1.163727 9.371492 1.952145 28 6 0 1.248225 9.869677 0.660838 29 6 0 0.260966 10.664959 0.101227 30 6 0 -0.856149 10.968336 0.872974 31 6 0 -0.940072 10.468436 2.161400 32 1 0 4.072599 11.757324 5.945571 33 1 0 0.833798 12.504616 3.439958 34 1 0 1.010897 8.011547 5.298133 35 1 0 -2.196971 8.913819 4.110622 36 1 0 -2.752111 7.042039 8.928899 37 1 0 -1.053411 6.815246 10.477732 38 1 0 0.587719 5.792801 12.009292 39 1 0 3.170539 4.941131 8.680829 40 1 0 1.505622 5.946042 7.138830 41 1 0 1.961088 8.762093 2.357466 42 1 0 0.371474 11.034090 -0.911206 43 1 0 -1.661410 11.585896 0.492849 44 1 0 -0.929902 11.037470 4.890384 45 1 0 -0.180544 10.044655 6.162650 46 1 0 -0.400383 6.477147 3.649353 47 1 0 -2.176697 6.447460 3.604238 48 1 0 -1.274012 7.375109 2.391683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812498 0.000000 3 F 8.713654 5.416015 0.000000 4 O 4.668736 4.225582 4.795387 0.000000 5 N 5.451296 3.862155 5.505893 2.817568 0.000000 6 N 5.964352 5.162253 6.106686 3.061937 1.347863 7 N 7.638954 5.300543 5.396081 4.410399 2.188717 8 N 2.556079 5.210582 7.473497 2.814928 4.366229 9 N 9.345681 12.642503 13.320342 9.083923 10.160827 10 C 7.241125 5.820618 5.998632 4.000387 2.080185 11 C 6.592657 3.995544 5.046117 3.737463 1.346785 12 C 4.075212 2.993281 5.795369 2.416991 1.447469 13 C 4.023033 2.865486 4.881449 1.403242 2.477607 14 C 2.840744 2.976823 5.885195 2.438609 3.838771 15 C 3.721627 3.835006 5.633529 2.918730 5.023695 16 C 1.736112 4.167576 7.189663 2.963587 4.262295 17 C 1.717803 6.239782 9.565124 5.029764 5.927406 18 C 2.540271 6.274437 8.847243 4.135905 5.337399 19 C 8.191180 11.527668 12.412886 8.053943 9.164501 20 C 3.985441 7.569786 9.577519 4.821896 6.045997 21 C 4.698978 8.635137 10.919525 6.138339 7.032195 22 C 6.073635 9.869567 11.738894 7.028578 7.942657 23 C 6.757475 10.156280 11.350378 6.832457 7.988694 24 C 6.293042 9.274028 10.067088 5.681473 7.135676 25 C 4.977016 7.951032 9.107983 4.543365 6.112680 26 C 5.237070 2.371049 3.619214 2.352039 2.970230 27 C 6.417511 3.622820 2.345904 2.645220 3.585945 28 C 7.574561 4.074608 1.341414 4.031148 4.587909 29 C 7.795020 3.615845 2.347386 4.941262 5.063943 30 C 6.858613 2.344687 3.605920 4.790697 4.646135 31 C 5.538898 1.354749 4.061481 3.675623 3.636230 32 H 8.038747 6.894541 6.636463 4.725457 3.121262 33 H 6.754568 3.384356 4.815590 4.217461 2.135531 34 H 4.199129 4.773206 5.746703 0.972994 3.152385 35 H 2.829163 2.244248 6.199513 3.356500 4.130041 36 H 2.454819 7.142166 10.642656 6.093903 6.854174 37 H 4.420244 8.619930 11.417856 6.630140 7.275161 38 H 6.774906 10.722374 12.778853 8.048639 8.790000 39 H 7.120352 9.737189 9.938528 5.872183 7.468872 40 H 4.915382 7.350856 8.113809 3.694156 5.616515 41 H 6.586029 4.512588 2.588241 2.256097 3.703534 42 H 8.827702 4.507116 2.584710 5.983617 6.025983 43 H 7.277515 2.555262 4.507296 5.756749 5.379097 44 H 4.107158 2.295192 6.117087 3.357882 2.080397 45 H 3.526789 3.831795 6.739164 2.716423 2.043909 46 H 4.207700 4.675070 5.557526 2.569208 5.122013 47 H 3.480665 4.404615 6.602545 3.911534 5.938933 48 H 4.616629 3.535896 4.887648 3.292838 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445077 6.412479 0.000000 9 N 9.187231 11.286015 7.630626 0.000000 10 C 1.319265 1.359560 5.729196 9.974713 0.000000 11 C 2.202693 1.318434 5.644402 11.343430 2.086655 12 C 2.429663 3.600911 3.344616 10.006617 3.469311 13 C 3.282593 4.356158 2.974252 10.028003 4.252070 14 C 4.606273 5.853764 2.479597 10.053847 5.702872 15 C 5.699472 6.843738 3.168307 10.356007 6.710115 16 C 4.722613 6.413073 1.300666 8.886852 5.981878 17 C 6.062994 8.056246 2.307917 7.753812 7.380597 18 C 5.262719 7.371934 1.381135 6.861522 6.567212 19 C 8.257853 10.411213 6.490063 1.157518 9.128470 20 C 5.646109 7.875292 2.466389 5.387254 6.872020 21 C 6.556749 8.807319 3.730868 4.830888 7.746905 22 C 7.279003 9.533120 4.876364 3.507830 8.363853 23 C 7.197540 9.411512 5.083732 2.596176 8.185799 24 C 6.375718 8.542209 4.250996 3.510536 7.358201 25 C 5.544737 7.731736 2.869672 4.834194 6.656988 26 C 3.988902 4.265097 4.440778 11.390509 4.584016 27 C 4.333703 4.299253 5.228581 11.614019 4.653618 28 C 5.404192 4.840026 6.577388 12.945495 5.479068 29 C 6.098811 5.321213 7.231379 14.002400 6.168835 30 C 5.859215 5.289544 6.687661 13.825560 6.115633 31 C 4.871778 4.781389 5.350083 12.581131 5.372569 32 H 2.098720 2.151035 6.354827 9.693499 1.080432 33 H 3.230819 2.148827 6.125831 12.279225 3.148068 34 H 3.145717 4.894195 2.016429 8.195073 4.254619 35 H 5.106458 6.114426 3.321548 10.946515 6.145307 36 H 6.938836 8.957029 3.349986 7.703600 8.245750 37 H 6.922232 9.127520 4.066650 5.637190 8.139943 38 H 8.110587 10.349041 5.836240 3.483978 9.167622 39 H 6.634224 8.688048 4.894493 3.489084 7.492504 40 H 5.128585 7.204089 2.519699 5.651248 6.210463 41 H 4.122006 4.353686 4.999509 10.842402 4.442605 42 H 7.036574 6.029487 8.306979 15.014306 6.979294 43 H 6.656191 5.978996 7.432206 14.713264 6.893962 44 H 3.259950 3.978604 4.038737 10.910526 4.128323 45 H 2.506875 4.192596 2.724869 9.139322 3.744302 46 H 5.565110 6.844478 2.972879 9.620391 6.558386 47 H 6.612050 7.847645 3.467804 10.532240 7.686548 48 H 6.028864 6.828326 4.173142 11.315563 6.889999 11 12 13 14 15 11 C 0.000000 12 C 2.527763 0.000000 13 C 3.332636 1.550279 0.000000 14 C 4.757849 2.549514 1.560285 0.000000 15 C 5.823320 3.914572 2.549921 1.534528 0.000000 16 C 5.431437 2.956394 2.519685 1.506435 2.483363 17 C 7.213096 4.762435 4.813726 3.913960 4.678806 18 C 6.666178 4.352931 4.273117 3.670950 4.347272 19 C 10.383203 8.933370 8.947511 8.927212 9.260103 20 C 7.384646 5.330330 5.292960 4.938432 5.479224 21 C 8.370995 6.359988 6.527518 6.144267 6.769327 22 C 9.253970 7.440800 7.598713 7.344162 7.883455 23 C 9.254714 7.635132 7.637329 7.540667 7.923055 24 C 8.372288 6.804317 6.617709 6.603151 6.862539 25 C 7.391535 5.607042 5.360109 5.240022 5.551756 26 C 3.205164 2.505046 1.524030 2.531402 3.009771 27 C 3.568169 3.563118 2.535887 3.625757 3.681610 28 C 4.203038 4.693194 3.806573 4.771996 4.693529 29 C 4.523694 5.048760 4.346819 5.122778 5.147419 30 C 4.237502 4.365207 3.842852 4.415300 4.688992 31 C 3.584154 3.090216 2.554046 3.111837 3.649193 32 H 3.129567 4.454425 5.178360 6.606808 7.553488 33 H 1.081597 2.861584 3.525860 4.817418 5.837182 34 H 4.281815 2.622206 1.931531 2.536928 3.106747 35 H 4.895397 2.768314 2.165950 1.093334 2.160867 36 H 8.138492 5.720385 5.872023 4.950006 5.679387 37 H 8.606637 6.502858 6.806568 6.303112 7.046356 38 H 10.092296 8.299531 8.558220 8.276061 8.865663 39 H 8.626477 7.271439 6.969320 7.084833 7.205702 40 H 6.838585 5.127598 4.648690 4.614754 4.772599 41 H 3.859464 3.810870 2.736482 3.877213 3.825176 42 H 5.346914 6.093335 5.429671 6.175235 6.117882 43 H 4.902188 5.042139 4.687620 5.084947 5.405945 44 H 2.748669 1.091605 2.187457 2.818666 4.240890 45 H 3.314491 1.091668 2.179274 2.761069 4.184080 46 H 5.981080 4.192756 2.765395 2.163006 1.091741 47 H 6.787351 4.713557 3.502546 2.171211 1.092239 48 H 5.787569 4.240501 2.809420 2.172692 1.092333 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972773 4.403665 3.774442 2.455359 2.420822 23 C 6.316137 5.196862 4.265375 1.438658 2.791084 24 C 5.538798 4.937616 3.764483 2.456426 2.420366 25 C 4.154521 3.757126 2.486619 3.724069 1.399826 26 C 3.861387 6.237275 5.764050 10.336339 6.786023 27 C 4.890334 7.259069 6.597026 10.623137 7.434021 28 C 6.140718 8.543344 7.946926 11.972653 8.815747 29 C 6.575364 8.973371 8.566075 12.990126 9.583935 30 C 5.852803 8.173546 7.947321 12.764361 9.096511 31 C 4.503732 6.807734 6.584545 11.501001 7.754046 32 H 6.771827 7.996013 7.091422 8.940575 7.186761 33 H 5.693868 7.604705 7.196160 11.288378 8.065620 34 H 2.522482 4.278930 3.262426 7.142183 3.856185 35 H 2.120273 4.255640 4.327227 9.806257 5.702957 36 H 3.489925 1.079692 2.208382 6.599954 2.934399 37 H 4.817356 2.737930 2.724185 4.589581 2.159709 38 H 6.862702 5.071776 4.650708 2.671082 3.405947 39 H 6.184733 5.877935 4.636272 2.673107 3.405342 40 H 3.772839 4.023322 2.683261 4.600321 2.149140 41 H 4.929958 7.191082 6.352626 9.895165 7.004767 42 H 7.641056 10.040349 9.644634 14.016551 10.657953 43 H 6.484417 8.709548 8.627260 13.634092 9.850245 44 H 3.351614 5.078125 4.946089 9.820944 6.065560 45 H 2.564229 3.917484 3.498398 8.054253 4.423311 46 H 2.756050 4.794571 4.179205 8.561156 5.074743 47 H 2.696660 4.495602 4.398075 9.428337 5.583301 48 H 3.437404 5.712058 5.401935 10.235727 6.524971 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043169 9.094186 9.062675 7.972166 6.755447 27 C 8.751716 9.673155 9.446131 8.242702 7.147602 28 C 10.133511 11.059494 10.815946 9.594842 8.519473 29 C 10.860042 11.885014 11.770821 10.608544 9.453283 30 C 10.304273 11.426026 11.472656 10.406408 9.166386 31 C 8.939912 10.082316 10.183416 9.165251 7.896509 32 H 7.977238 8.427304 8.140627 7.360221 6.849274 33 H 9.076989 10.046647 10.108046 9.211236 8.148935 34 H 5.175512 6.058444 5.889976 4.774786 3.598487 35 H 6.796182 8.068376 8.396178 7.547220 6.170878 36 H 2.926053 4.245385 5.259626 5.274998 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150391 1.084083 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344040 9.150919 8.790042 7.531574 6.537529 42 H 11.939723 12.955289 12.815456 11.634102 10.498746 43 H 11.007171 12.180928 12.313799 11.297199 10.025311 44 H 7.008908 8.169816 8.492911 7.736948 6.502679 45 H 5.355582 6.449326 6.740485 6.029377 4.845686 46 H 6.432157 7.417534 7.287159 6.130153 4.898609 47 H 6.784386 7.936869 8.077459 7.109389 5.797444 48 H 7.829532 8.930559 8.921517 7.810004 6.527762 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823237 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555785 5.486455 6.282413 7.062448 7.116621 33 H 3.025999 3.484093 3.852033 3.854814 3.435910 34 H 3.200846 3.615030 5.001348 5.883097 5.640079 35 H 2.739866 4.020296 4.968305 5.018286 4.062168 36 H 7.288115 8.332780 9.610362 10.006596 9.160153 37 H 8.325713 9.172553 10.535582 11.145391 10.466061 38 H 10.066716 10.690416 12.076613 12.870380 12.364808 39 H 8.213260 8.302444 9.607608 10.716221 10.653826 40 H 5.948198 6.225135 7.577965 8.564182 8.370326 41 H 2.149765 1.082329 2.147898 3.406160 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973917 4.898678 4.949036 4.018681 45 H 3.456497 4.470857 5.686998 6.109055 5.412051 46 H 3.350393 3.701916 4.812316 5.528503 5.299696 47 H 4.010667 4.736855 5.666150 6.000048 5.444444 48 H 2.669734 3.181401 3.947198 4.292489 3.923311 31 32 33 34 35 31 C 0.000000 32 H 6.411556 0.000000 33 H 2.987868 4.162497 0.000000 34 H 4.436403 4.880988 4.865373 0.000000 35 H 2.792149 7.124610 4.746491 3.537612 0.000000 36 H 7.798892 8.815374 8.533871 5.318141 5.198801 37 H 9.084053 8.440415 9.244499 5.702696 6.800870 38 H 11.008027 9.191770 10.887722 7.081070 8.937798 39 H 9.484259 7.399719 9.493861 5.053132 8.091923 40 H 7.155996 6.464073 7.559623 2.810557 5.629116 41 H 3.371464 5.128780 4.055742 3.180205 4.515089 42 H 3.388367 7.825394 4.616147 6.935454 6.025879 43 H 2.133801 7.914570 3.969327 6.558044 4.529360 44 H 2.787698 5.163006 2.714202 3.617896 2.592949 45 H 4.094689 4.590162 3.807014 2.510070 3.091211 46 H 4.293676 7.291122 6.156089 2.657926 3.062331 47 H 4.447389 8.528200 6.766033 3.934006 2.517889 48 H 3.119810 7.773042 5.643898 3.751442 2.484801 36 37 38 39 40 36 H 0.000000 37 H 2.309957 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289128 4.958116 4.298251 0.000000 40 H 4.746982 4.295629 4.958571 2.481845 0.000000 41 H 8.267802 8.877845 10.191201 7.486484 5.567678 42 H 11.068917 12.228527 13.944789 11.703250 9.590496 43 H 9.643816 11.082718 13.086136 11.599295 9.274002 44 H 5.966030 7.004348 8.971542 8.267191 6.075354 45 H 4.825017 5.459937 7.269918 6.604312 4.538140 46 H 5.807179 6.867861 8.445901 6.358191 4.011406 47 H 5.388566 6.974379 8.872176 7.525539 5.128765 48 H 6.710507 8.108410 9.923112 8.076611 5.683662 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531497 0.000000 44 H 4.466636 5.945758 4.491568 0.000000 45 H 4.550931 7.164018 6.059293 1.779292 0.000000 46 H 3.530792 6.493088 6.136205 4.755743 4.369451 47 H 4.902369 6.922397 6.029078 4.927156 4.844575 48 H 3.520052 5.196619 4.635339 4.446888 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367496 0.0722981 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1221217617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000033 -0.000023 0.000023 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2225. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2399 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2225. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2201 1155. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000510 -0.000004310 -0.000002165 2 9 -0.000001266 -0.000001756 -0.000000626 3 9 0.000002101 0.000004356 0.000001412 4 8 0.000000815 0.000000992 0.000000369 5 7 -0.000003666 0.000001757 0.000001045 6 7 -0.000002396 0.000001886 0.000001990 7 7 -0.000004179 0.000002821 0.000003117 8 7 0.000000734 -0.000001406 -0.000001028 9 7 0.000001037 0.000001614 0.000000215 10 6 -0.000003200 0.000003575 0.000002794 11 6 -0.000004121 0.000001312 0.000002102 12 6 -0.000001745 -0.000000888 0.000000249 13 6 -0.000000704 0.000000389 0.000000374 14 6 0.000001704 -0.000001370 -0.000000850 15 6 0.000002664 -0.000001112 -0.000001300 16 6 0.000000047 -0.000002314 -0.000001232 17 6 -0.000000168 -0.000003915 -0.000001680 18 6 0.000000409 -0.000002220 -0.000001278 19 6 0.000001226 0.000000865 0.000000243 20 6 0.000000567 -0.000001426 -0.000000786 21 6 -0.000000120 -0.000002242 -0.000001116 22 6 0.000000140 -0.000001509 -0.000000935 23 6 0.000000894 0.000000094 -0.000000023 24 6 0.000001319 0.000001081 -0.000000114 25 6 0.000001694 -0.000000010 -0.000000387 26 6 0.000000476 0.000000590 -0.000000010 27 6 0.000001231 0.000002047 0.000000870 28 6 0.000000710 0.000002928 0.000001197 29 6 0.000000912 0.000001891 0.000000433 30 6 -0.000000173 0.000000178 0.000000434 31 6 -0.000000485 -0.000000224 -0.000000218 32 1 -0.000003993 0.000004228 0.000003412 33 1 -0.000003333 0.000001455 0.000001748 34 1 0.000000613 0.000000971 0.000000018 35 1 0.000000332 -0.000002467 -0.000001378 36 1 -0.000000246 -0.000004920 -0.000002270 37 1 -0.000000940 -0.000003374 -0.000001406 38 1 -0.000000580 -0.000002070 -0.000000821 39 1 0.000002377 0.000002113 0.000000338 40 1 0.000002045 0.000000777 -0.000000319 41 1 0.000001462 0.000003135 0.000001034 42 1 0.000000713 0.000002337 0.000001013 43 1 -0.000000807 -0.000000543 -0.000000014 44 1 -0.000002623 -0.000001272 0.000000067 45 1 -0.000002254 -0.000000717 0.000000395 46 1 0.000003529 -0.000000158 -0.000001197 47 1 0.000003530 -0.000002297 -0.000002234 48 1 0.000003205 -0.000000874 -0.000001478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004920 RMS 0.000001863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000903 RMS 0.000000139 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 19 116 DE= -3.46D-11 DEPred=-7.15D-11 R= 4.83D-01 Trust test= 4.83D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00233 0.00273 0.00380 0.00491 0.00697 Eigenvalues --- 0.00958 0.00997 0.01163 0.01401 0.01618 Eigenvalues --- 0.01706 0.01820 0.01923 0.02091 0.02104 Eigenvalues --- 0.02152 0.02160 0.02188 0.02199 0.02204 Eigenvalues --- 0.02211 0.02216 0.02233 0.02236 0.02245 Eigenvalues --- 0.02258 0.02266 0.02273 0.02302 0.02449 Eigenvalues --- 0.02487 0.02779 0.03286 0.03787 0.04551 Eigenvalues --- 0.04989 0.05076 0.05445 0.05571 0.05674 Eigenvalues --- 0.05811 0.05930 0.06591 0.06991 0.07915 Eigenvalues --- 0.08230 0.08427 0.08720 0.09625 0.12745 Eigenvalues --- 0.15259 0.15500 0.15859 0.15942 0.15976 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16014 Eigenvalues --- 0.16019 0.16039 0.16155 0.16842 0.17736 Eigenvalues --- 0.18946 0.20027 0.21857 0.22038 0.22155 Eigenvalues --- 0.22903 0.22943 0.23325 0.23866 0.24419 Eigenvalues --- 0.24658 0.24675 0.24900 0.24976 0.24991 Eigenvalues --- 0.25163 0.25659 0.25993 0.26647 0.27782 Eigenvalues --- 0.29269 0.29425 0.29580 0.30623 0.32076 Eigenvalues --- 0.33271 0.34068 0.34401 0.34584 0.34658 Eigenvalues --- 0.34708 0.34803 0.35022 0.35404 0.35491 Eigenvalues --- 0.35515 0.35540 0.35562 0.35623 0.35696 Eigenvalues --- 0.35807 0.35955 0.36310 0.36408 0.38361 Eigenvalues --- 0.39146 0.39616 0.40295 0.42554 0.42607 Eigenvalues --- 0.43194 0.43874 0.45809 0.46102 0.46524 Eigenvalues --- 0.46941 0.47100 0.47293 0.47772 0.47914 Eigenvalues --- 0.48133 0.49930 0.50579 0.51002 0.52956 Eigenvalues --- 0.53517 0.54320 0.54506 0.56984 0.60424 Eigenvalues --- 0.64706 0.70740 1.30125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.18043458D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57984 0.42016 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06283 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84675 0.00000 -0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62108 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.785039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963351 7.933985 6.651634 2 9 0 -2.033483 10.791894 2.892941 3 9 0 2.330432 9.570816 -0.073275 4 8 0 1.107539 8.410834 4.416124 5 7 0 1.139988 11.152623 5.064391 6 7 0 2.168745 10.875913 5.890119 7 7 0 2.738532 12.508537 4.434599 8 7 0 -0.478881 7.355816 6.488331 9 7 0 3.707012 4.241689 12.056718 10 6 0 3.100286 11.713519 5.476464 11 6 0 1.500078 12.121395 4.200884 12 6 0 -0.086700 10.387080 5.130330 13 6 0 -0.047049 9.169787 4.171170 14 6 0 -1.327772 8.298336 4.357737 15 6 0 -1.293610 7.068918 3.440054 16 6 0 -1.457887 7.852544 5.790805 17 6 0 -2.195275 7.250124 8.027585 18 6 0 -0.874476 7.014116 7.766720 19 6 0 2.936082 4.714004 11.333922 20 6 0 0.108862 6.431825 8.698279 21 6 0 -0.140712 6.388290 10.075656 22 6 0 0.780882 5.823545 10.942997 23 6 0 1.975860 5.299561 10.436796 24 6 0 2.241285 5.346986 9.064424 25 6 0 1.310566 5.910792 8.204372 26 6 0 0.048635 9.668731 2.734309 27 6 0 1.163736 9.371494 1.952152 28 6 0 1.248236 9.869672 0.660842 29 6 0 0.260974 10.664945 0.101223 30 6 0 -0.856145 10.968319 0.872964 31 6 0 -0.940070 10.468426 2.161392 32 1 0 4.072584 11.757363 5.945557 33 1 0 0.833768 12.504637 3.439958 34 1 0 1.010898 8.011557 5.298142 35 1 0 -2.196967 8.913812 4.110618 36 1 0 -2.752098 7.042081 8.928917 37 1 0 -1.053386 6.815280 10.477741 38 1 0 0.587737 5.792812 12.009293 39 1 0 3.170511 4.941068 8.680814 40 1 0 1.505600 5.946002 7.138823 41 1 0 1.961099 8.762104 2.357480 42 1 0 0.371485 11.034071 -0.911212 43 1 0 -1.661409 11.585871 0.492832 44 1 0 -0.929916 11.037472 4.890375 45 1 0 -0.180556 10.044670 6.162650 46 1 0 -0.400362 6.477149 3.649374 47 1 0 -2.176675 6.447450 3.604249 48 1 0 -1.273989 7.375095 2.391692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812491 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668730 4.225583 4.795386 0.000000 5 N 5.451272 3.862155 5.505896 2.817572 0.000000 6 N 5.964332 5.162253 6.106677 3.061934 1.347863 7 N 7.638929 5.300537 5.396080 4.410402 2.188717 8 N 2.556078 5.210590 7.473495 2.814930 4.366244 9 N 9.345680 12.642519 13.320334 9.083926 10.160869 10 C 7.241104 5.820615 5.998621 4.000386 2.080186 11 C 6.592630 3.995540 5.046125 3.737470 1.346784 12 C 4.075189 2.993284 5.795370 2.416991 1.447469 13 C 4.023024 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976824 5.885195 2.438608 3.838770 15 C 3.721642 3.835009 5.633529 2.918727 5.023696 16 C 1.736111 4.167578 7.189663 2.963587 4.262294 17 C 1.717803 6.239782 9.565122 5.029759 5.927393 18 C 2.540270 6.274442 8.847240 4.135903 5.337404 19 C 8.191179 11.527683 12.412879 8.053946 9.164540 20 C 3.985440 7.569794 9.577515 4.821896 6.046015 21 C 4.698978 8.635144 10.919516 6.138332 7.032200 22 C 6.073635 9.869577 11.738884 7.028573 7.942672 23 C 6.757474 10.156294 11.350372 6.832459 7.988727 24 C 6.293040 9.274042 10.067086 5.681482 7.135723 25 C 4.977014 7.951045 9.107982 4.543374 6.112722 26 C 5.237064 2.371049 3.619214 2.352039 2.970231 27 C 6.417508 3.622820 2.345904 2.645219 3.585947 28 C 7.574558 4.074608 1.341414 4.031147 4.587911 29 C 7.795018 3.615845 2.347386 4.941261 5.063945 30 C 6.858610 2.344686 3.605920 4.790697 4.646136 31 C 5.538892 1.354749 4.061480 3.675623 3.636231 32 H 8.038727 6.894537 6.636447 4.725454 3.121263 33 H 6.754542 3.384353 4.815612 4.217473 2.135532 34 H 4.199121 4.773208 5.746701 0.972994 3.152396 35 H 2.829163 2.244249 6.199513 3.356499 4.130040 36 H 2.454820 7.142165 10.642654 6.093898 6.854156 37 H 4.420245 8.619933 11.417843 6.630128 7.275149 38 H 6.774907 10.722383 12.778840 8.048630 8.790007 39 H 7.120350 9.737206 9.938530 5.872198 7.468933 40 H 4.915379 7.350869 8.113814 3.694176 5.616568 41 H 6.586027 4.512588 2.588241 2.256096 3.703536 42 H 8.827701 4.507116 2.584710 5.983616 6.025985 43 H 7.277510 2.555261 4.507296 5.756749 5.379097 44 H 4.107131 2.295193 6.117089 3.357882 2.080396 45 H 3.526761 3.831799 6.739166 2.716425 2.043910 46 H 4.207713 4.675072 5.557529 2.569204 5.122013 47 H 3.480690 4.404617 6.602545 3.911532 5.938933 48 H 4.616644 3.535900 4.887647 3.292834 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445095 6.412495 0.000000 9 N 9.187282 11.286072 7.630624 0.000000 10 C 1.319266 1.359560 5.729213 9.974773 0.000000 11 C 2.202693 1.318435 5.644416 11.343476 2.086656 12 C 2.429664 3.600910 3.344628 10.006645 3.469312 13 C 3.282590 4.356157 2.974257 10.028011 4.252068 14 C 4.606271 5.853762 2.479595 10.053843 5.702870 15 C 5.699468 6.843737 3.168293 10.355981 6.710112 16 C 4.722614 6.413072 1.300666 8.886851 5.981878 17 C 6.062984 8.056233 2.307917 7.753811 7.380587 18 C 5.262727 7.371941 1.381134 6.861521 6.567220 19 C 8.257901 10.411264 6.490062 1.157518 9.128526 20 C 5.646131 7.875313 2.466388 5.387253 6.872044 21 C 6.556758 8.807326 3.730867 4.830888 7.746915 22 C 7.279022 9.533139 4.876363 3.507831 8.363875 23 C 7.197582 9.411555 5.083731 2.596175 8.185847 24 C 6.375775 8.542268 4.250995 3.510536 7.358266 25 C 5.544787 7.731785 2.869671 4.834194 6.657042 26 C 3.988897 4.265094 4.440781 11.390515 4.584009 27 C 4.333694 4.299251 5.228581 11.614018 4.653609 28 C 5.404184 4.840024 6.577388 12.945492 5.479058 29 C 6.098805 5.321209 7.231381 14.002402 6.168826 30 C 5.859211 5.289539 6.687664 13.825568 6.115626 31 C 4.871775 4.781384 5.350087 12.581141 5.372563 32 H 2.098721 2.151035 6.354845 9.693569 1.080432 33 H 3.230820 2.148826 6.125846 12.279268 3.148068 34 H 3.145724 4.894205 2.016430 8.195077 4.254628 35 H 5.106458 6.114422 3.321549 10.946516 6.145306 36 H 6.938823 8.957011 3.349986 7.703599 8.245736 37 H 6.922221 9.127507 4.066649 5.637191 8.139933 38 H 8.110598 10.349052 5.836239 3.483979 9.167635 39 H 6.634297 8.688126 4.894492 3.489082 7.492588 40 H 5.128650 7.204152 2.519698 5.651247 6.210532 41 H 4.121996 4.353686 4.999507 10.842397 4.442596 42 H 7.036567 6.029483 8.306980 15.014307 6.979285 43 H 6.656187 5.978990 7.432209 14.713273 6.893955 44 H 3.259953 3.978602 4.038748 10.910557 4.128325 45 H 2.506881 4.192597 2.724886 9.139355 3.744306 46 H 5.565104 6.844478 2.972860 9.620356 6.558381 47 H 6.612047 7.847644 3.467789 10.532208 7.686546 48 H 6.028859 6.828324 4.173130 11.315535 6.889994 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823322 3.914571 2.549921 1.534528 0.000000 16 C 5.431435 2.956392 2.519685 1.506435 2.483362 17 C 7.213082 4.762423 4.813722 3.913962 4.678811 18 C 6.666182 4.352933 4.273117 3.670949 4.347265 19 C 10.383245 8.933396 8.947519 8.927208 9.260079 20 C 7.384663 5.330342 5.292963 4.938430 5.479210 21 C 8.370999 6.359991 6.527516 6.144265 6.769316 22 C 9.253985 7.440810 7.598714 7.344159 7.883440 23 C 9.254750 7.635155 7.637335 7.540663 7.923033 24 C 8.372337 6.804348 6.617720 6.603147 6.862512 25 C 7.391577 5.607070 5.360120 5.240019 5.551731 26 C 3.205166 2.505047 1.524031 2.531403 3.009772 27 C 3.568176 3.563119 2.535887 3.625757 3.681611 28 C 4.203044 4.693196 3.806574 4.771996 4.693530 29 C 4.523698 5.048763 4.346820 5.122779 5.147421 30 C 4.237502 4.365209 3.842853 4.415301 4.688993 31 C 3.584154 3.090219 2.554047 3.111837 3.649194 32 H 3.129567 4.454426 5.178356 6.606806 7.553482 33 H 1.081597 2.861584 3.525866 4.817421 5.837189 34 H 4.281826 2.622211 1.931532 2.536924 3.106737 35 H 4.895393 2.768314 2.165950 1.093334 2.160867 36 H 8.138472 5.720370 5.872017 4.950007 5.679395 37 H 8.606624 6.502849 6.806560 6.303111 7.046352 38 H 10.092303 8.299536 8.558218 8.276059 8.865651 39 H 8.626541 7.271479 6.969336 7.084829 7.205670 40 H 6.838640 5.127635 4.648707 4.614749 4.772568 41 H 3.859471 3.810869 2.736482 3.877213 3.825177 42 H 5.346918 6.093338 5.429671 6.175236 6.117883 43 H 4.902187 5.042142 4.687620 5.084947 5.405946 44 H 2.748665 1.091605 2.187455 2.818663 4.240887 45 H 3.314490 1.091668 2.179275 2.761069 4.184079 46 H 5.981083 4.192753 2.765394 2.163005 1.091741 47 H 6.787351 4.713556 3.502545 2.171211 1.092239 48 H 5.787571 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791083 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724068 1.399826 26 C 3.861388 6.237272 5.764050 10.336344 6.786024 27 C 4.890334 7.259066 6.597024 10.623136 7.434019 28 C 6.140719 8.543342 7.946924 11.972651 8.815745 29 C 6.575365 8.973371 8.566075 12.990128 9.583935 30 C 5.852804 8.173545 7.947322 12.764368 9.096514 31 C 4.503733 6.807732 6.584547 11.501010 7.754050 32 H 6.771828 7.996005 7.091433 8.940638 7.186788 33 H 5.693868 7.604691 7.196165 11.288417 8.065635 34 H 2.522479 4.278924 3.262423 7.142187 3.856184 35 H 2.120273 4.255642 4.327229 9.806258 5.702959 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817355 2.737932 2.724185 4.589581 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772838 4.023321 2.683260 4.600321 2.149140 41 H 4.929958 7.191079 6.352623 9.895160 7.004763 42 H 7.641057 10.040349 9.644634 14.016551 10.657953 43 H 6.484417 8.709547 8.627262 13.634101 9.850249 44 H 3.351611 5.078112 4.946092 9.820972 6.065573 45 H 2.564227 3.917469 3.498403 8.054284 4.423327 46 H 2.756048 4.794574 4.179193 8.561122 5.074722 47 H 2.696660 4.495613 4.398067 9.428307 5.583284 48 H 3.437404 5.712064 5.401929 10.235701 6.524957 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043167 9.094185 9.062679 7.972174 6.755455 27 C 8.751709 9.673149 9.446130 8.242705 7.147605 28 C 10.133505 11.059488 10.815944 9.594844 8.519475 29 C 10.860039 11.885013 11.770822 10.608548 9.453287 30 C 10.304274 11.426029 11.472662 10.406415 9.166393 31 C 8.939914 10.082320 10.183424 9.165261 7.896518 32 H 7.977250 8.427330 8.140681 7.360293 6.849333 33 H 9.076993 10.046660 10.108079 9.211281 8.148974 34 H 5.175504 6.058440 5.889978 4.774796 3.598498 35 H 6.796185 8.068379 8.396179 7.547220 6.170878 36 H 2.926054 4.245386 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344030 9.150909 8.790038 7.531575 6.537531 42 H 11.939720 12.955287 12.815456 11.634105 10.498749 43 H 11.007174 12.180933 12.313807 11.297207 10.025318 44 H 7.008914 8.169829 8.492935 7.736978 6.502706 45 H 5.355588 6.449339 6.740513 6.029415 4.845722 46 H 6.432140 7.417512 7.287129 6.130117 4.898576 47 H 6.784376 7.936853 8.077432 7.109354 5.797412 48 H 7.829522 8.930544 8.921494 7.809976 6.527737 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555777 5.486442 6.282399 7.062435 7.116612 33 H 3.026010 3.484111 3.852053 3.854830 3.435919 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288112 8.332777 9.610360 10.006595 9.160151 37 H 8.325706 9.172542 10.535572 11.145385 10.466059 38 H 10.066714 10.690408 12.076605 12.870377 12.364809 39 H 8.213272 8.302452 9.607613 10.716229 10.653837 40 H 5.948210 6.225144 7.577972 8.564189 8.370334 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973917 4.898679 4.949038 4.018684 45 H 3.456499 4.470859 5.686999 6.109058 5.412054 46 H 3.350394 3.701918 4.812319 5.528506 5.299699 47 H 4.010668 4.736856 5.666150 6.000049 5.444444 48 H 2.669735 3.181400 3.947198 4.292490 3.923313 31 32 33 34 35 31 C 0.000000 32 H 6.411549 0.000000 33 H 2.987874 4.162497 0.000000 34 H 4.436404 4.880996 4.865387 0.000000 35 H 2.792149 7.124609 4.746490 3.537609 0.000000 36 H 7.798890 8.815362 8.533852 5.318135 5.198803 37 H 9.084051 8.440405 9.244487 5.702684 6.800873 38 H 11.008030 9.191785 10.887729 7.081063 8.937801 39 H 9.484272 7.399813 9.493920 5.053148 8.091922 40 H 7.156007 6.464147 7.559673 2.810579 5.629114 41 H 3.371464 5.128766 4.055760 3.180203 4.515089 42 H 3.388367 7.825380 4.616162 6.935454 6.025880 43 H 2.133801 7.914562 3.969331 6.558044 4.529359 44 H 2.787699 5.163009 2.714197 3.617899 2.592946 45 H 4.094691 4.590168 3.807013 2.510077 3.091212 46 H 4.293678 7.291115 6.156099 2.657913 3.062331 47 H 4.447389 8.528196 6.766038 3.933997 2.517889 48 H 3.119813 7.773034 5.643908 3.751432 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877831 10.191188 7.486490 5.567687 42 H 11.068916 12.228521 13.944785 11.703256 9.590502 43 H 9.643815 11.082718 13.086140 11.599306 9.274010 44 H 5.966014 7.004343 8.971551 8.267229 6.075387 45 H 4.824998 5.459927 7.269925 6.604358 4.538184 46 H 5.807184 6.867851 8.445881 6.358150 4.011366 47 H 5.388580 6.974380 8.872164 7.525497 5.128724 48 H 6.710515 8.108406 9.923099 8.076578 5.683632 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945761 4.491571 0.000000 45 H 4.550932 7.164021 6.059295 1.779292 0.000000 46 H 3.530794 6.493091 6.136207 4.755740 4.369449 47 H 4.902370 6.922398 6.029078 4.927152 4.844574 48 H 3.520051 5.196620 4.635342 4.446887 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217693126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000020 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3034 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2355 101. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000072 -0.000004325 -0.000002126 2 9 -0.000001180 -0.000001835 -0.000000586 3 9 0.000002018 0.000004355 0.000001490 4 8 0.000000761 0.000001259 0.000000329 5 7 -0.000002936 0.000000999 0.000001499 6 7 -0.000002982 0.000002067 0.000001784 7 7 -0.000003853 0.000003100 0.000002941 8 7 0.000000795 -0.000001303 -0.000000882 9 7 0.000001175 0.000001617 0.000000361 10 6 -0.000003750 0.000003339 0.000002756 11 6 -0.000003654 0.000001739 0.000002091 12 6 -0.000001912 -0.000000420 0.000000428 13 6 -0.000000115 0.000000114 0.000000021 14 6 0.000000997 -0.000001570 -0.000001040 15 6 0.000002842 -0.000001141 -0.000001412 16 6 0.000000507 -0.000002260 -0.000001292 17 6 -0.000000071 -0.000003908 -0.000001914 18 6 0.000000435 -0.000002273 -0.000001250 19 6 0.000001170 0.000000821 0.000000195 20 6 0.000000594 -0.000001453 -0.000000833 21 6 -0.000000177 -0.000002244 -0.000001075 22 6 0.000000016 -0.000001484 -0.000000765 23 6 0.000000883 0.000000138 -0.000000232 24 6 0.000001641 0.000000935 -0.000000018 25 6 0.000001477 0.000000156 -0.000000417 26 6 0.000000261 0.000000662 0.000000204 27 6 0.000001064 0.000002220 0.000000785 28 6 0.000001106 0.000002812 0.000001125 29 6 0.000000624 0.000001878 0.000000673 30 6 -0.000000209 0.000000256 0.000000251 31 6 -0.000000409 -0.000000266 -0.000000013 32 1 -0.000004094 0.000004222 0.000003321 33 1 -0.000003558 0.000001364 0.000001632 34 1 0.000000651 0.000000865 0.000000209 35 1 0.000000332 -0.000002466 -0.000001339 36 1 -0.000000244 -0.000004889 -0.000002329 37 1 -0.000000899 -0.000003464 -0.000001436 38 1 -0.000000580 -0.000002101 -0.000000836 39 1 0.000002355 0.000002174 0.000000342 40 1 0.000002053 0.000000784 -0.000000275 41 1 0.000001511 0.000003043 0.000001025 42 1 0.000000734 0.000002366 0.000000936 43 1 -0.000000727 -0.000000528 -0.000000040 44 1 -0.000002655 -0.000001257 0.000000146 45 1 -0.000002188 -0.000000832 0.000000308 46 1 0.000003471 -0.000000207 -0.000001178 47 1 0.000003518 -0.000002274 -0.000002211 48 1 0.000003133 -0.000000784 -0.000001355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004889 RMS 0.000001852 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 0.000000038 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 19 117 DE= 1.36D-11 DEPred=-3.79D-11 R=-3.60D-01 Trust test=-3.60D-01 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00235 0.00284 0.00387 0.00540 0.00700 Eigenvalues --- 0.00960 0.00998 0.01172 0.01422 0.01618 Eigenvalues --- 0.01699 0.01821 0.01919 0.02091 0.02104 Eigenvalues --- 0.02152 0.02161 0.02188 0.02199 0.02204 Eigenvalues --- 0.02211 0.02216 0.02233 0.02236 0.02244 Eigenvalues --- 0.02260 0.02266 0.02274 0.02302 0.02448 Eigenvalues --- 0.02487 0.02756 0.03289 0.03797 0.04557 Eigenvalues --- 0.04991 0.05081 0.05452 0.05572 0.05675 Eigenvalues --- 0.05819 0.05936 0.06585 0.06954 0.07913 Eigenvalues --- 0.08186 0.08424 0.08691 0.09605 0.12739 Eigenvalues --- 0.15275 0.15498 0.15859 0.15938 0.15977 Eigenvalues --- 0.15996 0.15999 0.16001 0.16006 0.16013 Eigenvalues --- 0.16019 0.16036 0.16153 0.16835 0.17784 Eigenvalues --- 0.18955 0.19974 0.21882 0.22038 0.22148 Eigenvalues --- 0.22922 0.22962 0.23326 0.23899 0.24403 Eigenvalues --- 0.24657 0.24675 0.24889 0.24974 0.24992 Eigenvalues --- 0.25162 0.25636 0.25989 0.26642 0.27768 Eigenvalues --- 0.29267 0.29423 0.29585 0.30618 0.32071 Eigenvalues --- 0.33269 0.34064 0.34391 0.34587 0.34658 Eigenvalues --- 0.34709 0.34779 0.35020 0.35404 0.35491 Eigenvalues --- 0.35514 0.35540 0.35562 0.35624 0.35694 Eigenvalues --- 0.35809 0.35933 0.36307 0.36387 0.38353 Eigenvalues --- 0.39078 0.39558 0.40258 0.42550 0.42607 Eigenvalues --- 0.43184 0.43870 0.45809 0.46089 0.46528 Eigenvalues --- 0.46941 0.47100 0.47287 0.47777 0.47911 Eigenvalues --- 0.48136 0.49847 0.50548 0.50880 0.52994 Eigenvalues --- 0.53561 0.54349 0.54404 0.56932 0.60422 Eigenvalues --- 0.64700 0.70545 1.30093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.61633280D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.35120547D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 -0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85649 0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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=-2.831381D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963357 7.933970 6.651628 2 9 0 -2.033481 10.791900 2.892946 3 9 0 2.330426 9.570815 -0.073278 4 8 0 1.107536 8.410827 4.416120 5 7 0 1.139995 11.152614 5.064393 6 7 0 2.168751 10.875901 5.890121 7 7 0 2.738543 12.508522 4.434601 8 7 0 -0.478883 7.355818 6.488330 9 7 0 3.707019 4.241714 12.056725 10 6 0 3.100294 11.713503 5.476466 11 6 0 1.500088 12.121385 4.200886 12 6 0 -0.086696 10.387076 5.130331 13 6 0 -0.047051 9.169785 4.171169 14 6 0 -1.327776 8.298337 4.357736 15 6 0 -1.293619 7.068921 3.440050 16 6 0 -1.457890 7.852542 5.790803 17 6 0 -2.195281 7.250110 8.027579 18 6 0 -0.874479 7.014112 7.766717 19 6 0 2.936088 4.714023 11.333926 20 6 0 0.108861 6.431826 8.698278 21 6 0 -0.140719 6.388282 10.075654 22 6 0 0.780878 5.823543 10.942997 23 6 0 1.975863 5.299573 10.436799 24 6 0 2.241294 5.347007 9.064428 25 6 0 1.310572 5.910808 8.204374 26 6 0 0.048634 9.668731 2.734308 27 6 0 1.163732 9.371492 1.952150 28 6 0 1.248232 9.869673 0.660841 29 6 0 0.260973 10.664951 0.101225 30 6 0 -0.856145 10.968327 0.872968 31 6 0 -0.940070 10.468430 2.161395 32 1 0 4.072592 11.757343 5.945559 33 1 0 0.833779 12.504630 3.439959 34 1 0 1.010896 8.011552 5.298139 35 1 0 -2.196970 8.913816 4.110620 36 1 0 -2.752105 7.042061 8.928910 37 1 0 -1.053399 6.815260 10.477737 38 1 0 0.587728 5.792803 12.009292 39 1 0 3.170525 4.941101 8.680820 40 1 0 1.505611 5.946024 7.138826 41 1 0 1.961094 8.762098 2.357476 42 1 0 0.371483 11.034079 -0.911209 43 1 0 -1.661407 11.585882 0.492839 44 1 0 -0.929910 11.037472 4.890378 45 1 0 -0.180552 10.044664 6.162651 46 1 0 -0.400372 6.477148 3.649366 47 1 0 -2.176685 6.447455 3.604245 48 1 0 -1.273999 7.375101 2.391689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812497 0.000000 3 F 8.713654 5.416015 0.000000 4 O 4.668732 4.225583 4.795386 0.000000 5 N 5.451283 3.862155 5.505895 2.817571 0.000000 6 N 5.964343 5.162253 6.106678 3.061935 1.347863 7 N 7.638941 5.300538 5.396078 4.410401 2.188717 8 N 2.556078 5.210588 7.473496 2.814929 4.366237 9 N 9.345680 12.642512 13.320334 9.083923 10.160849 10 C 7.241115 5.820616 5.998622 4.000386 2.080186 11 C 6.592642 3.995541 5.046122 3.737468 1.346784 12 C 4.075200 2.993284 5.795370 2.416991 1.447469 13 C 4.023029 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885196 2.438608 3.838770 15 C 3.721635 3.835008 5.633530 2.918727 5.023695 16 C 1.736111 4.167579 7.189663 2.963587 4.262295 17 C 1.717803 6.239785 9.565123 5.029762 5.927401 18 C 2.540271 6.274442 8.847241 4.135904 5.337403 19 C 8.191179 11.527677 12.412879 8.053943 9.164522 20 C 3.985440 7.569792 9.577516 4.821896 6.046007 21 C 4.698978 8.635143 10.919520 6.138335 7.032200 22 C 6.073635 9.869575 11.738887 7.028575 7.942667 23 C 6.757474 10.156289 11.350372 6.832457 7.988712 24 C 6.293041 9.274036 10.067084 5.681476 7.135700 25 C 4.977015 7.951039 9.107979 4.543368 6.112702 26 C 5.237068 2.371049 3.619214 2.352039 2.970231 27 C 6.417510 3.622820 2.345904 2.645219 3.585947 28 C 7.574560 4.074608 1.341414 4.031147 4.587910 29 C 7.795021 3.615845 2.347386 4.941261 5.063944 30 C 6.858614 2.344686 3.605920 4.790697 4.646136 31 C 5.538897 1.354749 4.061481 3.675623 3.636231 32 H 8.038738 6.894538 6.636449 4.725454 3.121262 33 H 6.754554 3.384353 4.815605 4.217470 2.135532 34 H 4.199124 4.773208 5.746702 0.972994 3.152392 35 H 2.829164 2.244250 6.199513 3.356499 4.130040 36 H 2.454820 7.142169 10.642655 6.093900 6.854165 37 H 4.420245 8.619935 11.417849 6.630134 7.275158 38 H 6.774907 10.722382 12.778845 8.048634 8.790006 39 H 7.120351 9.737197 9.938524 5.872188 7.468902 40 H 4.915380 7.350862 8.113808 3.694164 5.616541 41 H 6.586028 4.512588 2.588242 2.256096 3.703535 42 H 8.827704 4.507116 2.584710 5.983616 6.025984 43 H 7.277515 2.555261 4.507296 5.756749 5.379096 44 H 4.107144 2.295193 6.117088 3.357882 2.080396 45 H 3.526774 3.831798 6.739166 2.716425 2.043910 46 H 4.207707 4.675072 5.557528 2.569204 5.122012 47 H 3.480678 4.404617 6.602546 3.911532 5.938933 48 H 4.616638 3.535899 4.887648 3.292835 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445088 6.412488 0.000000 9 N 9.187258 11.286046 7.630625 0.000000 10 C 1.319265 1.359560 5.729206 9.974746 0.000000 11 C 2.202693 1.318435 5.644410 11.343455 2.086656 12 C 2.429664 3.600910 3.344622 10.006631 3.469312 13 C 3.282591 4.356157 2.974255 10.028006 4.252068 14 C 4.606272 5.853762 2.479596 10.053844 5.702870 15 C 5.699469 6.843736 3.168298 10.355991 6.710112 16 C 4.722614 6.413072 1.300666 8.886851 5.981879 17 C 6.062991 8.056241 2.307917 7.753812 7.380594 18 C 5.262725 7.371939 1.381135 6.861521 6.567218 19 C 8.257879 10.411241 6.490062 1.157518 9.128501 20 C 5.646122 7.875304 2.466389 5.387253 6.872035 21 C 6.556757 8.807325 3.730868 4.830888 7.746914 22 C 7.279016 9.533133 4.876363 3.507831 8.363868 23 C 7.197563 9.411536 5.083731 2.596176 8.185826 24 C 6.375747 8.542239 4.250995 3.510536 7.358235 25 C 5.544762 7.731761 2.869671 4.834194 6.657016 26 C 3.988898 4.265094 4.440779 11.390511 4.584010 27 C 4.333696 4.299250 5.228581 11.614016 4.653610 28 C 5.404185 4.840023 6.577388 12.945491 5.479059 29 C 6.098806 5.321208 7.231381 14.002399 6.168827 30 C 5.859211 5.289538 6.687663 13.825563 6.115627 31 C 4.871775 4.781384 5.350086 12.581136 5.372564 32 H 2.098720 2.151035 6.354837 9.693537 1.080432 33 H 3.230820 2.148826 6.125840 12.279248 3.148068 34 H 3.145721 4.894201 2.016429 8.195075 4.254624 35 H 5.106458 6.114423 3.321549 10.946515 6.145306 36 H 6.938832 8.957021 3.349986 7.703600 8.245745 37 H 6.922230 9.127517 4.066650 5.637190 8.139942 38 H 8.110597 10.349050 5.836239 3.483978 9.167633 39 H 6.634260 8.688087 4.894492 3.489083 7.492546 40 H 5.128616 7.204120 2.519698 5.651248 6.210497 41 H 4.121998 4.353685 4.999507 10.842396 4.442597 42 H 7.036567 6.029481 8.306980 15.014304 6.979285 43 H 6.656187 5.978990 7.432209 14.713268 6.893956 44 H 3.259952 3.978602 4.038744 10.910543 4.128325 45 H 2.506880 4.192597 2.724879 9.139341 3.744306 46 H 5.565105 6.844476 2.972867 9.620369 6.558381 47 H 6.612047 7.847643 3.467795 10.532221 7.686546 48 H 6.028860 6.828324 4.173135 11.315546 6.889995 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823321 3.914571 2.549921 1.534528 0.000000 16 C 5.431436 2.956393 2.519685 1.506435 2.483362 17 C 7.213089 4.762429 4.813725 3.913962 4.678808 18 C 6.666181 4.352933 4.273118 3.670949 4.347267 19 C 10.383226 8.933384 8.947515 8.927210 9.260088 20 C 7.384656 5.330337 5.292962 4.938430 5.479215 21 C 8.370999 6.359992 6.527517 6.144266 6.769320 22 C 9.253980 7.440806 7.598714 7.344160 7.883445 23 C 9.254734 7.635145 7.637332 7.540664 7.923042 24 C 8.372313 6.804333 6.617714 6.603147 6.862523 25 C 7.391557 5.607056 5.360114 5.240020 5.551740 26 C 3.205165 2.505047 1.524031 2.531403 3.009772 27 C 3.568173 3.563119 2.535887 3.625758 3.681611 28 C 4.203041 4.693195 3.806574 4.771996 4.693530 29 C 4.523696 5.048762 4.346820 5.122780 5.147421 30 C 4.237501 4.365208 3.842853 4.415302 4.688994 31 C 3.584153 3.090218 2.554047 3.111838 3.649195 32 H 3.129567 4.454425 5.178357 6.606806 7.553483 33 H 1.081597 2.861585 3.525865 4.817420 5.837187 34 H 4.281822 2.622209 1.931531 2.536925 3.106740 35 H 4.895394 2.768314 2.165949 1.093334 2.160867 36 H 8.138482 5.720379 5.872021 4.950007 5.679391 37 H 8.606633 6.502856 6.806565 6.303112 7.046353 38 H 10.092302 8.299536 8.558220 8.276060 8.865655 39 H 8.626509 7.271458 6.969327 7.084829 7.205683 40 H 6.838612 5.127615 4.648696 4.614750 4.772581 41 H 3.859469 3.810869 2.736482 3.877213 3.825176 42 H 5.346915 6.093337 5.429671 6.175237 6.117884 43 H 4.902186 5.042141 4.687620 5.084948 5.405947 44 H 2.748665 1.091605 2.187455 2.818664 4.240888 45 H 3.314490 1.091668 2.179275 2.761069 4.184079 46 H 5.981081 4.192754 2.765394 2.163005 1.091741 47 H 6.787351 4.713556 3.502545 2.171211 1.092239 48 H 5.787570 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538797 4.937616 3.764483 2.456426 2.420365 25 C 4.154520 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237275 5.764051 10.336341 6.786024 27 C 4.890335 7.259068 6.597025 10.623134 7.434019 28 C 6.140719 8.543344 7.946925 11.972649 8.815745 29 C 6.575366 8.973372 8.566076 12.990126 9.583935 30 C 5.852804 8.173548 7.947322 12.764364 9.096513 31 C 4.503734 6.807735 6.584547 11.501006 7.754049 32 H 6.771828 7.996011 7.091430 8.940610 7.186777 33 H 5.693869 7.604699 7.196164 11.288400 8.065629 34 H 2.522480 4.278926 3.262424 7.142184 3.856184 35 H 2.120273 4.255642 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817356 2.737931 2.724185 4.589581 2.159709 38 H 6.862702 5.071776 4.650708 2.671082 3.405947 39 H 6.184732 5.877935 4.636272 2.673106 3.405342 40 H 3.772838 4.023322 2.683260 4.600321 2.149141 41 H 4.929958 7.191080 6.352624 9.895160 7.004764 42 H 7.641058 10.040351 9.644634 14.016549 10.657953 43 H 6.484418 8.709549 8.627262 13.634096 9.850248 44 H 3.351613 5.078119 4.946092 9.820960 6.065568 45 H 2.564228 3.917477 3.498402 8.054270 4.423321 46 H 2.756048 4.794571 4.179197 8.561135 5.074729 47 H 2.696659 4.495607 4.398069 9.428319 5.583291 48 H 3.437404 5.712061 5.401931 10.235711 6.524962 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043169 9.094186 9.062677 7.972168 6.755450 27 C 8.751712 9.673151 9.446128 8.242701 7.147601 28 C 10.133508 11.059490 10.815943 9.594840 8.519472 29 C 10.860041 11.885014 11.770821 10.608544 9.453284 30 C 10.304275 11.426028 11.472659 10.406410 9.166389 31 C 8.939915 10.082320 10.183421 9.165256 7.896513 32 H 7.977248 8.427322 8.140657 7.360258 6.849305 33 H 9.076993 10.046656 10.108064 9.211260 8.148956 34 H 5.175508 6.058442 5.889976 4.774790 3.598491 35 H 6.796184 8.068379 8.396179 7.547219 6.170878 36 H 2.926053 4.245385 5.259627 5.274998 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344034 9.150912 8.790037 7.531571 6.537527 42 H 11.939722 12.955288 12.815455 11.634101 10.498746 43 H 11.007175 12.180932 12.313803 11.297202 10.025314 44 H 7.008914 8.169825 8.492925 7.736964 6.502693 45 H 5.355587 6.449335 6.740501 6.029397 4.845705 46 H 6.432145 7.417519 7.287140 6.130131 4.898588 47 H 6.784379 7.936858 8.077442 7.109368 5.797426 48 H 7.829525 8.930550 8.921503 7.809987 6.527747 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555779 5.486444 6.282401 7.062436 7.116613 33 H 3.026007 3.484106 3.852047 3.854824 3.435915 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739866 4.020296 4.968305 5.018287 4.062169 36 H 7.288115 8.332779 9.610361 10.006597 9.160154 37 H 8.325711 9.172548 10.535578 11.145389 10.466063 38 H 10.066716 10.690412 12.076609 12.870379 12.364810 39 H 8.213263 8.302445 9.607607 10.716222 10.653830 40 H 5.948202 6.225136 7.577965 8.564183 8.370328 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973917 4.898678 4.949037 4.018682 45 H 3.456499 4.470859 5.686999 6.109058 5.412053 46 H 3.350394 3.701917 4.812318 5.528506 5.299698 47 H 4.010668 4.736856 5.666151 6.000050 5.444445 48 H 2.669735 3.181400 3.947199 4.292491 3.923314 31 32 33 34 35 31 C 0.000000 32 H 6.411551 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.880992 4.865382 0.000000 35 H 2.792150 7.124609 4.746490 3.537609 0.000000 36 H 7.798893 8.815371 8.533862 5.318137 5.198803 37 H 9.084054 8.440415 9.244495 5.702690 6.800873 38 H 11.008030 9.191783 10.887729 7.081066 8.937800 39 H 9.484264 7.399766 9.493892 5.053138 8.091922 40 H 7.156000 6.464110 7.559648 2.810566 5.629114 41 H 3.371464 5.128768 4.055755 3.180203 4.515089 42 H 3.388367 7.825382 4.616157 6.935454 6.025881 43 H 2.133801 7.914563 3.969328 6.558044 4.529360 44 H 2.787698 5.163008 2.714198 3.617898 2.592947 45 H 4.094691 4.590167 3.807013 2.510074 3.091211 46 H 4.293677 7.291116 6.156095 2.657917 3.062331 47 H 4.447390 8.528197 6.766037 3.933999 2.517889 48 H 3.119813 7.773036 5.643905 3.751435 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309959 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289128 4.958116 4.298251 0.000000 40 H 4.746982 4.295629 4.958571 2.481846 0.000000 41 H 8.267800 8.877837 10.191193 7.486483 5.567679 42 H 11.068918 12.228525 13.944787 11.703250 9.590496 43 H 9.643818 11.082721 13.086140 11.599299 9.274004 44 H 5.966023 7.004348 8.971550 8.267210 6.075370 45 H 4.825008 5.459935 7.269924 6.604336 4.538162 46 H 5.807181 6.867854 8.445888 6.358166 4.011383 47 H 5.388572 6.974378 8.872167 7.525515 5.128742 48 H 6.710512 8.108407 9.923103 8.076591 5.683643 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945760 4.491569 0.000000 45 H 4.550932 7.164020 6.059295 1.779292 0.000000 46 H 3.530793 6.493091 6.136207 4.755741 4.369450 47 H 4.902370 6.922400 6.029079 4.927153 4.844575 48 H 3.520051 5.196621 4.635342 4.446887 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367496 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219319160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000008 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2775. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3227 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1359 732. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000118 -0.000004278 -0.000002140 2 9 -0.000001208 -0.000001830 -0.000000577 3 9 0.000002012 0.000004361 0.000001508 4 8 0.000000747 0.000001236 0.000000377 5 7 -0.000003005 0.000001236 0.000001297 6 7 -0.000002906 0.000001974 0.000001931 7 7 -0.000004118 0.000003094 0.000002904 8 7 0.000000719 -0.000001433 -0.000000908 9 7 0.000001156 0.000001538 0.000000329 10 6 -0.000003604 0.000003343 0.000002783 11 6 -0.000003678 0.000001723 0.000002023 12 6 -0.000001942 -0.000000495 0.000000387 13 6 -0.000000167 0.000000130 0.000000074 14 6 0.000001060 -0.000001552 -0.000001013 15 6 0.000002857 -0.000001153 -0.000001418 16 6 0.000000475 -0.000002225 -0.000001263 17 6 0.000000017 -0.000003872 -0.000001885 18 6 0.000000469 -0.000002259 -0.000001249 19 6 0.000001268 0.000000845 0.000000308 20 6 0.000000608 -0.000001438 -0.000000862 21 6 -0.000000144 -0.000002216 -0.000001171 22 6 -0.000000037 -0.000001419 -0.000000738 23 6 0.000000825 0.000000145 -0.000000244 24 6 0.000001572 0.000000936 -0.000000169 25 6 0.000001431 0.000000158 -0.000000372 26 6 0.000000279 0.000000627 0.000000220 27 6 0.000001091 0.000002227 0.000000796 28 6 0.000001057 0.000002858 0.000001086 29 6 0.000000664 0.000001856 0.000000669 30 6 -0.000000207 0.000000239 0.000000234 31 6 -0.000000398 -0.000000281 -0.000000042 32 1 -0.000004051 0.000004221 0.000003361 33 1 -0.000003455 0.000001328 0.000001752 34 1 0.000000681 0.000000871 0.000000180 35 1 0.000000320 -0.000002477 -0.000001334 36 1 -0.000000258 -0.000004880 -0.000002315 37 1 -0.000000885 -0.000003423 -0.000001414 38 1 -0.000000555 -0.000002080 -0.000000817 39 1 0.000002360 0.000002108 0.000000347 40 1 0.000002044 0.000000744 -0.000000257 41 1 0.000001514 0.000003069 0.000001032 42 1 0.000000726 0.000002349 0.000000958 43 1 -0.000000745 -0.000000548 -0.000000041 44 1 -0.000002620 -0.000001270 0.000000152 45 1 -0.000002193 -0.000000816 0.000000291 46 1 0.000003459 -0.000000194 -0.000001184 47 1 0.000003506 -0.000002287 -0.000002212 48 1 0.000003142 -0.000000789 -0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004880 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000317 RMS 0.000000066 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 118 DE= 1.91D-11 DEPred=-2.83D-12 R=-6.75D+00 Trust test=-6.75D+00 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00234 0.00273 0.00385 0.00493 0.00697 Eigenvalues --- 0.00960 0.00996 0.01158 0.01399 0.01618 Eigenvalues --- 0.01707 0.01821 0.01926 0.02091 0.02104 Eigenvalues --- 0.02152 0.02160 0.02188 0.02199 0.02205 Eigenvalues --- 0.02210 0.02216 0.02234 0.02236 0.02246 Eigenvalues --- 0.02256 0.02266 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02791 0.03286 0.03780 0.04553 Eigenvalues --- 0.04990 0.05076 0.05444 0.05572 0.05674 Eigenvalues --- 0.05814 0.05928 0.06592 0.07000 0.07905 Eigenvalues --- 0.08227 0.08427 0.08728 0.09630 0.12739 Eigenvalues --- 0.15264 0.15500 0.15859 0.15940 0.15976 Eigenvalues --- 0.15996 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16019 0.16041 0.16154 0.16842 0.17727 Eigenvalues --- 0.18949 0.20022 0.21858 0.22037 0.22163 Eigenvalues --- 0.22908 0.22946 0.23326 0.23870 0.24421 Eigenvalues --- 0.24658 0.24675 0.24902 0.24972 0.24992 Eigenvalues --- 0.25162 0.25660 0.25994 0.26684 0.27781 Eigenvalues --- 0.29268 0.29426 0.29583 0.30623 0.32074 Eigenvalues --- 0.33270 0.34069 0.34397 0.34587 0.34658 Eigenvalues --- 0.34709 0.34801 0.35021 0.35405 0.35491 Eigenvalues --- 0.35515 0.35540 0.35564 0.35626 0.35696 Eigenvalues --- 0.35808 0.35945 0.36308 0.36402 0.38353 Eigenvalues --- 0.39109 0.39644 0.40232 0.42554 0.42611 Eigenvalues --- 0.43203 0.43872 0.45809 0.46094 0.46527 Eigenvalues --- 0.46941 0.47100 0.47299 0.47780 0.47919 Eigenvalues --- 0.48136 0.49931 0.50582 0.50991 0.52988 Eigenvalues --- 0.53593 0.54387 0.54489 0.56969 0.60462 Eigenvalues --- 0.64702 0.70747 1.30132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.03783889D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33837901D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10638 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14271 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 -0.00000 -0.00000 1.93095 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 -0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 -0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 -0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 -0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 -0.00000 0.00000 0.00000 0.00000 2.08749 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08850 A61 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 0.00000 0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 -0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A78 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 A79 2.12511 -0.00000 0.00000 0.00000 0.00000 2.12511 A80 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A82 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14029 A85 3.14339 0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D2 3.12150 0.00000 0.00000 0.00001 0.00001 3.12151 D3 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 0.00000 0.00000 0.00000 0.00000 -3.11002 D5 1.18027 -0.00000 0.00000 0.00002 0.00002 1.18029 D6 -0.94345 0.00000 0.00000 0.00002 0.00002 -0.94343 D7 -3.03979 0.00000 0.00000 0.00002 0.00002 -3.03977 D8 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D9 3.08010 0.00000 0.00000 -0.00000 -0.00000 3.08009 D10 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D11 3.13775 0.00000 0.00000 -0.00000 -0.00000 3.13774 D12 -3.07408 -0.00000 0.00000 0.00001 0.00001 -3.07408 D13 0.07335 -0.00000 0.00000 0.00001 0.00001 0.07336 D14 -1.58556 -0.00000 0.00000 0.00001 0.00001 -1.58555 D15 2.55988 -0.00000 0.00000 0.00001 0.00001 2.55989 D16 0.50549 0.00000 0.00000 0.00001 0.00001 0.50550 D17 1.47148 -0.00000 0.00000 0.00000 0.00000 1.47148 D18 -0.66627 -0.00000 0.00000 0.00000 0.00000 -0.66626 D19 -2.72065 0.00000 0.00000 0.00001 0.00001 -2.72065 D20 -0.00359 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D21 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D22 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00195 D23 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D24 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D25 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D26 -0.00592 -0.00000 0.00000 0.00000 0.00000 -0.00592 D27 -3.12792 -0.00000 0.00000 -0.00001 -0.00001 -3.12793 D28 0.01200 -0.00000 0.00000 -0.00000 -0.00000 0.01199 D29 3.13940 -0.00000 0.00000 -0.00000 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0.00000 -3.13925 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00698 D86 3.13873 -0.00000 0.00000 -0.00000 -0.00000 3.13873 D87 -3.11452 -0.00000 0.00000 -0.00000 -0.00000 -3.11452 D88 0.01723 0.00000 0.00000 0.00000 0.00000 0.01723 D89 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D90 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D91 0.00833 0.00000 0.00000 0.00000 0.00000 0.00833 D92 -3.12969 0.00000 0.00000 0.00000 0.00000 -3.12969 D93 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D94 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D95 -0.00546 0.00000 0.00000 -0.00000 -0.00000 -0.00546 D96 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D98 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13493 D99 3.13849 -0.00000 0.00000 -0.00000 -0.00000 3.13849 D100 0.00387 0.00000 0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 0.00000 0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000053 0.000004 NO Predicted change in Energy=-3.754138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963329 7.934048 6.651660 2 9 0 -2.033491 10.791871 2.892916 3 9 0 2.330460 9.570820 -0.073256 4 8 0 1.107548 8.410857 4.416140 5 7 0 1.139962 11.152657 5.064383 6 7 0 2.168725 10.875965 5.890110 7 7 0 2.738487 12.508587 4.434579 8 7 0 -0.478878 7.355808 6.488334 9 7 0 3.706988 4.241593 12.056693 10 6 0 3.100254 11.713581 5.476448 11 6 0 1.500037 12.121428 4.200870 12 6 0 -0.086715 10.387097 5.130325 13 6 0 -0.047047 9.169798 4.171175 14 6 0 -1.327761 8.298334 4.357743 15 6 0 -1.293579 7.068907 3.440074 16 6 0 -1.457878 7.852556 5.790815 17 6 0 -2.195257 7.250180 8.027610 18 6 0 -0.874467 7.014132 7.766731 19 6 0 2.936065 4.713928 11.333904 20 6 0 0.108865 6.431820 8.698283 21 6 0 -0.140691 6.388308 10.075664 22 6 0 0.780897 5.823541 10.942998 23 6 0 1.975849 5.299510 10.436786 24 6 0 2.241257 5.346914 9.064410 25 6 0 1.310545 5.910743 8.204365 26 6 0 0.048641 9.668730 2.734309 27 6 0 1.163752 9.371500 1.952164 28 6 0 1.248254 9.869668 0.660850 29 6 0 0.260988 10.664924 0.101216 30 6 0 -0.856141 10.968291 0.872947 31 6 0 -0.940070 10.468408 2.161378 32 1 0 4.072553 11.757440 5.945539 33 1 0 0.833722 12.504659 3.439942 34 1 0 1.010900 8.011574 5.298154 35 1 0 -2.196961 8.913799 4.110612 36 1 0 -2.752075 7.042160 8.928950 37 1 0 -1.053345 6.815332 10.477758 38 1 0 0.587765 5.792825 12.009297 39 1 0 3.170463 4.940960 8.680791 40 1 0 1.505564 5.945935 7.138812 41 1 0 1.961120 8.762124 2.357504 42 1 0 0.371502 11.034042 -0.911221 43 1 0 -1.661410 11.585829 0.492804 44 1 0 -0.929939 11.037476 4.890361 45 1 0 -0.180569 10.044695 6.162648 46 1 0 -0.400326 6.477150 3.649406 47 1 0 -2.176639 6.447431 3.604270 48 1 0 -1.273954 7.375072 2.391709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812474 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668719 4.225585 4.795384 0.000000 5 N 5.451228 3.862155 5.505891 2.817577 0.000000 6 N 5.964295 5.162254 6.106660 3.061934 1.347864 7 N 7.638884 5.300530 5.396067 4.410407 2.188717 8 N 2.556078 5.210603 7.473495 2.814936 4.366274 9 N 9.345680 12.642549 13.320328 9.083936 10.160946 10 C 7.241065 5.820613 5.998602 4.000389 2.080187 11 C 6.592583 3.995533 5.046123 3.737476 1.346784 12 C 4.075146 2.993289 5.795368 2.416991 1.447469 13 C 4.023007 2.865489 4.881449 1.403242 2.477608 14 C 2.840747 2.976826 5.885197 2.438606 3.838770 15 C 3.721668 3.835011 5.633535 2.918723 5.023696 16 C 1.736110 4.167580 7.189664 2.963586 4.262293 17 C 1.717803 6.239777 9.565119 5.029752 5.927370 18 C 2.540270 6.274450 8.847237 4.135902 5.337415 19 C 8.191179 11.527712 12.412874 8.053956 9.164611 20 C 3.985440 7.569810 9.577510 4.821898 6.046048 21 C 4.698979 8.635157 10.919503 6.138324 7.032214 22 C 6.073635 9.869595 11.738871 7.028569 7.942702 23 C 6.757473 10.156319 11.350366 6.832467 7.988789 24 C 6.293039 9.274069 10.067088 5.681501 7.135805 25 C 4.977012 7.951068 9.107985 4.543393 6.112794 26 C 5.237053 2.371050 3.619213 2.352038 2.970230 27 C 6.417501 3.622821 2.345904 2.645217 3.585944 28 C 7.574553 4.074608 1.341414 4.031145 4.587907 29 C 7.795013 3.615845 2.347386 4.941260 5.063942 30 C 6.858600 2.344686 3.605919 4.790696 4.646134 31 C 5.538880 1.354749 4.061480 3.675623 3.636230 32 H 8.038692 6.894535 6.636421 4.725456 3.121264 33 H 6.754495 3.384345 4.815620 4.217482 2.135533 34 H 4.199105 4.773211 5.746698 0.972994 3.152413 35 H 2.829162 2.244250 6.199514 3.356498 4.130038 36 H 2.454820 7.142157 10.642650 6.093888 6.854124 37 H 4.420247 8.619940 11.417825 6.630110 7.275136 38 H 6.774908 10.722400 12.778823 8.048621 8.790026 39 H 7.120348 9.737238 9.938538 5.872227 7.469038 40 H 4.915375 7.350894 8.113825 3.694211 5.616660 41 H 6.586022 4.512589 2.588241 2.256093 3.703532 42 H 8.827697 4.507116 2.584710 5.983615 6.025981 43 H 7.277500 2.555260 4.507296 5.756748 5.379095 44 H 4.107080 2.295199 6.117089 3.357881 2.080394 45 H 3.526714 3.831807 6.739164 2.716425 2.043910 46 H 4.207739 4.675074 5.557535 2.569200 5.122013 47 H 3.480733 4.404619 6.602552 3.911529 5.938933 48 H 4.616669 3.535904 4.887653 3.292829 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260232 0.000000 8 N 4.445130 6.412525 0.000000 9 N 9.187377 11.286177 7.630624 0.000000 10 C 1.319266 1.359559 5.729248 9.974886 0.000000 11 C 2.202693 1.318435 5.644443 11.343562 2.086657 12 C 2.429666 3.600909 3.344652 10.006696 3.469313 13 C 3.282589 4.356156 2.974268 10.028030 4.252067 14 C 4.606272 5.853759 2.479593 10.053839 5.702870 15 C 5.699466 6.843735 3.168271 10.355940 6.710111 16 C 4.722617 6.413071 1.300666 8.886851 5.981882 17 C 6.062966 8.056211 2.307917 7.753812 7.380569 18 C 5.262745 7.371954 1.381134 6.861522 6.567239 19 C 8.257990 10.411360 6.490062 1.157518 9.128629 20 C 5.646175 7.875352 2.466388 5.387254 6.872090 21 C 6.556778 8.807345 3.730866 4.830889 7.746938 22 C 7.279062 9.533180 4.876362 3.507832 8.363920 23 C 7.197660 9.411636 5.083730 2.596176 8.185935 24 C 6.375880 8.542372 4.250994 3.510536 7.358382 25 C 5.544879 7.731872 2.869670 4.834194 6.657140 26 C 3.988891 4.265088 4.440787 11.390529 4.584003 27 C 4.333682 4.299243 5.228584 11.614022 4.653597 28 C 5.404170 4.840012 6.577389 12.945495 5.479042 29 C 6.098794 5.321196 7.231385 14.002412 6.168811 30 C 5.859204 5.289526 6.687671 13.825585 6.115615 31 C 4.871771 4.781375 5.350096 12.581162 5.372556 32 H 2.098721 2.151035 6.354881 9.693699 1.080432 33 H 3.230821 2.148825 6.125870 12.279345 3.148068 34 H 3.145744 4.894225 2.016432 8.195090 4.254649 35 H 5.106459 6.114417 3.321552 10.946521 6.145305 36 H 6.938796 8.956978 3.349986 7.703600 8.245708 37 H 6.922210 9.127494 4.066648 5.637192 8.139921 38 H 8.110623 10.349078 5.836238 3.483980 9.167664 39 H 6.634430 8.688262 4.894491 3.489081 7.492739 40 H 5.128765 7.204260 2.519697 5.651248 6.210654 41 H 4.121981 4.353679 4.999508 10.842395 4.442582 42 H 7.036555 6.029468 8.306984 15.014315 6.979268 43 H 6.656182 5.978977 7.432217 14.713295 6.893945 44 H 3.259955 3.978600 4.038769 10.910611 4.128326 45 H 2.506885 4.192598 2.724917 9.139412 3.744309 46 H 5.565101 6.844478 2.972831 9.620303 6.558380 47 H 6.612047 7.847642 3.467761 10.532153 7.686546 48 H 6.028856 6.828321 4.173111 11.315494 6.889990 11 12 13 14 15 11 C 0.000000 12 C 2.527760 0.000000 13 C 3.332637 1.550277 0.000000 14 C 4.757846 2.549511 1.560283 0.000000 15 C 5.823321 3.914569 2.549920 1.534528 0.000000 16 C 5.431432 2.956389 2.519684 1.506435 2.483361 17 C 7.213057 4.762400 4.813713 3.913962 4.678821 18 C 6.666191 4.352940 4.273119 3.670947 4.347254 19 C 10.383323 8.933444 8.947537 8.927205 9.260041 20 C 7.384695 5.330365 5.292971 4.938427 5.479187 21 C 8.371013 6.360001 6.527515 6.144263 6.769300 22 C 9.254018 7.440831 7.598718 7.344156 7.883416 23 C 9.254816 7.635197 7.637350 7.540660 7.922998 24 C 8.372423 6.804404 6.617743 6.603142 6.862469 25 C 7.391650 5.607121 5.360142 5.240015 5.551691 26 C 3.205164 2.505047 1.524031 2.531403 3.009774 27 C 3.568175 3.563118 2.535887 3.625759 3.681614 28 C 4.203041 4.693195 3.806573 4.771997 4.693534 29 C 4.523694 5.048764 4.346821 5.122781 5.147426 30 C 4.237496 4.365212 3.842853 4.415303 4.688997 31 C 3.584148 3.090222 2.554048 3.111839 3.649197 32 H 3.129568 4.454427 5.178356 6.606807 7.553481 33 H 1.081597 2.861585 3.525869 4.817419 5.837191 34 H 4.281844 2.622219 1.931533 2.536916 3.106720 35 H 4.895388 2.768313 2.165949 1.093334 2.160867 36 H 8.138437 5.720341 5.872006 4.950009 5.679409 37 H 8.606610 6.502839 6.806551 6.303109 7.046347 38 H 10.092324 8.299549 8.558218 8.276056 8.865632 39 H 8.626653 7.271549 6.969367 7.084824 7.205619 40 H 6.838731 5.127698 4.648738 4.614744 4.772518 41 H 3.859471 3.810866 2.736482 3.877215 3.825181 42 H 5.346912 6.093339 5.429672 6.175239 6.117889 43 H 4.902180 5.042145 4.687621 5.084948 5.405949 44 H 2.748661 1.091606 2.187453 2.818659 4.240885 45 H 3.314488 1.091668 2.179276 2.761070 4.184079 46 H 5.981084 4.192751 2.765394 2.163005 1.091741 47 H 6.787350 4.713554 3.502545 2.171211 1.092239 48 H 5.787571 4.240501 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595350 2.535447 1.474387 4.229741 0.000000 21 C 4.715818 3.026317 2.502250 3.721980 1.400482 22 C 5.972772 4.403667 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538796 4.937614 3.764482 2.456427 2.420365 25 C 4.154519 3.757124 2.486618 3.724069 1.399826 26 C 3.861388 6.237266 5.764051 10.336358 6.786030 27 C 4.890335 7.259061 6.597023 10.623140 7.434018 28 C 6.140719 8.543338 7.946922 11.972653 8.815743 29 C 6.575367 8.973368 8.566076 12.990137 9.583938 30 C 5.852805 8.173542 7.947325 12.764384 9.096521 31 C 4.503734 6.807728 6.584551 11.501029 7.754059 32 H 6.771833 7.995990 7.091454 8.940757 7.186839 33 H 5.693865 7.604666 7.196172 11.288488 8.065664 34 H 2.522472 4.278912 3.262418 7.142198 3.856185 35 H 2.120274 4.255643 4.327231 9.806263 5.702962 36 H 3.489926 1.079692 2.208382 6.599954 2.934400 37 H 4.817355 2.737934 2.724185 4.589583 2.159709 38 H 6.862701 5.071778 4.650708 2.671083 3.405947 39 H 6.184731 5.877933 4.636271 2.673105 3.405342 40 H 3.772835 4.023318 2.683258 4.600322 2.149140 41 H 4.929958 7.191074 6.352619 9.895158 7.004759 42 H 7.641059 10.040347 9.644634 14.016558 10.657955 43 H 6.484418 8.709543 8.627266 13.634121 9.850258 44 H 3.351604 5.078086 4.946097 9.821022 6.065595 45 H 2.564226 3.917443 3.498412 8.054338 4.423357 46 H 2.756046 4.794582 4.179178 8.561072 5.074691 47 H 2.696659 4.495630 4.398055 9.428256 5.583255 48 H 3.437404 5.712073 5.401920 10.235663 6.524936 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426709 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043165 9.094188 9.062690 7.972191 6.755470 27 C 8.751700 9.673142 9.446132 8.242715 7.147615 28 C 10.133497 11.059481 10.815944 9.594851 8.519482 29 C 10.860037 11.885013 11.770829 10.608560 9.453297 30 C 10.304277 11.426035 11.472675 10.406432 9.166407 31 C 8.939919 10.082329 10.183441 9.165281 7.896535 32 H 7.977277 8.427382 8.140782 7.360425 6.849442 33 H 9.077006 10.046690 10.108138 9.211358 8.149038 34 H 5.175496 6.058436 5.889987 4.774816 3.598519 35 H 6.796190 8.068384 8.396184 7.547222 6.170880 36 H 2.926056 4.245387 5.259626 5.274995 4.279020 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154745 3.406645 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395725 3.874526 3.393474 2.146624 1.083824 41 H 8.344017 9.150897 8.790035 7.531582 6.537538 42 H 11.939717 12.955286 12.815462 11.634115 10.498757 43 H 11.007181 12.180944 12.313823 11.297225 10.025333 44 H 7.008926 8.169852 8.492978 7.737032 6.502752 45 H 5.355600 6.449365 6.740562 6.029479 4.845781 46 H 6.432115 7.417478 7.287082 6.130062 4.898525 47 H 6.784359 7.936825 8.077385 7.109294 5.797358 48 H 7.829506 8.930521 8.921460 7.809934 6.527700 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403888 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720080 2.392787 1.384552 32 H 5.555769 5.486427 6.282378 7.062416 7.116599 33 H 3.026014 3.484119 3.852059 3.854833 3.435917 34 H 3.200845 3.615026 5.001344 5.883095 5.640078 35 H 2.739865 4.020296 4.968305 5.018288 4.062169 36 H 7.288104 8.332771 9.610354 10.006591 9.160145 37 H 8.325698 9.172527 10.535558 11.145378 10.466057 38 H 10.066712 10.690398 12.076595 12.870374 12.364814 39 H 8.213296 8.302469 9.607627 10.716245 10.653858 40 H 5.948232 6.225162 7.577986 8.564203 8.370351 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167262 1.083660 44 H 2.734894 3.973917 4.898680 4.949042 4.018688 45 H 3.456501 4.470858 5.686999 6.109060 5.412058 46 H 3.350397 3.701923 4.812324 5.528512 5.299702 47 H 4.010669 4.736860 5.666155 6.000055 5.444448 48 H 2.669738 3.181404 3.947203 4.292497 3.923318 31 32 33 34 35 31 C 0.000000 32 H 6.411541 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.881018 4.865404 0.000000 35 H 2.792149 7.124609 4.746484 3.537604 0.000000 36 H 7.798882 8.815337 8.533818 5.318123 5.198804 37 H 9.084050 8.440395 9.244475 5.702665 6.800879 38 H 11.008037 9.191820 10.887749 7.081054 8.937808 39 H 9.484298 7.399985 9.494019 5.053178 8.091923 40 H 7.156028 6.464281 7.559753 2.810618 5.629112 41 H 3.371465 5.128749 4.055769 3.180199 4.515090 42 H 3.388367 7.825359 4.616165 6.935452 6.025881 43 H 2.133800 7.914550 3.969326 6.558044 4.529360 44 H 2.787703 5.163011 2.714193 3.617905 2.592943 45 H 4.094696 4.590172 3.807012 2.510086 3.091215 46 H 4.293681 7.291114 6.156103 2.657892 3.062331 47 H 4.447392 8.528196 6.766039 3.933979 2.517890 48 H 3.119817 7.773030 5.643912 3.751416 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309966 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289124 4.958116 4.298250 0.000000 40 H 4.746978 4.295628 4.958571 2.481847 0.000000 41 H 8.267793 8.877810 10.191171 7.486506 5.567707 42 H 11.068913 12.228513 13.944781 11.703270 9.590514 43 H 9.643809 11.082720 13.086150 11.599328 9.274026 44 H 5.965981 7.004336 8.971569 8.267295 6.075442 45 H 4.824965 5.459917 7.269941 6.604436 4.538257 46 H 5.807198 6.867837 8.445851 6.358085 4.011304 47 H 5.388604 6.974380 8.872143 7.525425 5.128655 48 H 6.710529 8.108401 9.923080 8.076528 5.683585 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531499 0.000000 44 H 4.466634 5.945765 4.491576 0.000000 45 H 4.550928 7.164023 6.059301 1.779293 0.000000 46 H 3.530800 6.493097 6.136210 4.755737 4.369446 47 H 4.902375 6.922404 6.029081 4.927149 4.844575 48 H 3.520055 5.196627 4.635346 4.446888 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367501 0.0722974 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1210922061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000043 0.000023 -0.000023 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2804. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000359 -0.000004314 -0.000002063 2 9 -0.000001096 -0.000001930 -0.000000462 3 9 0.000001836 0.000004360 0.000001661 4 8 0.000000660 0.000001458 0.000000543 5 7 -0.000002125 0.000000621 0.000001626 6 7 -0.000003460 0.000001916 0.000002115 7 7 -0.000004239 0.000003562 0.000002538 8 7 0.000000963 -0.000001225 -0.000000914 9 7 0.000001450 0.000001477 0.000000624 10 6 -0.000004241 0.000002938 0.000002629 11 6 -0.000002877 0.000002407 0.000001733 12 6 -0.000002229 0.000000135 0.000000642 13 6 0.000000585 -0.000000498 -0.000000146 14 6 0.000000203 -0.000001576 -0.000001155 15 6 0.000002941 -0.000001265 -0.000001694 16 6 0.000000968 -0.000002085 -0.000001350 17 6 0.000000072 -0.000003907 -0.000002053 18 6 0.000000372 -0.000002249 -0.000001215 19 6 0.000000706 0.000001088 -0.000000239 20 6 0.000000476 -0.000001445 -0.000001004 21 6 -0.000000240 -0.000002183 -0.000000731 22 6 -0.000000247 -0.000001429 -0.000000468 23 6 0.000001071 0.000000057 -0.000000274 24 6 0.000001929 0.000000833 -0.000000154 25 6 0.000001590 0.000000095 -0.000000474 26 6 0.000000082 0.000000826 0.000000383 27 6 0.000000819 0.000002409 0.000000796 28 6 0.000001732 0.000002702 0.000000730 29 6 0.000000218 0.000001879 0.000001023 30 6 -0.000000264 0.000000371 0.000000026 31 6 -0.000000242 -0.000000401 0.000000036 32 1 -0.000004158 0.000004166 0.000003310 33 1 -0.000003584 0.000001203 0.000001816 34 1 0.000000815 0.000000784 0.000000249 35 1 0.000000342 -0.000002580 -0.000001251 36 1 -0.000000284 -0.000004881 -0.000002317 37 1 -0.000000855 -0.000003521 -0.000001431 38 1 -0.000000622 -0.000002081 -0.000000862 39 1 0.000002347 0.000002196 0.000000293 40 1 0.000002091 0.000000767 -0.000000221 41 1 0.000001527 0.000002950 0.000001025 42 1 0.000000770 0.000002389 0.000000847 43 1 -0.000000668 -0.000000521 -0.000000045 44 1 -0.000002578 -0.000001355 0.000000339 45 1 -0.000002248 -0.000000987 0.000000119 46 1 0.000003428 -0.000000251 -0.000001111 47 1 0.000003566 -0.000002194 -0.000002201 48 1 0.000003055 -0.000000713 -0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004881 RMS 0.000001864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000644 RMS 0.000000130 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 119 DE= 4.00D-11 DEPred=-3.75D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00234 0.00273 0.00385 0.00493 0.00697 Eigenvalues --- 0.00960 0.00996 0.01158 0.01399 0.01618 Eigenvalues --- 0.01707 0.01821 0.01926 0.02091 0.02104 Eigenvalues --- 0.02152 0.02160 0.02188 0.02199 0.02205 Eigenvalues --- 0.02210 0.02216 0.02234 0.02236 0.02246 Eigenvalues --- 0.02256 0.02266 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02791 0.03286 0.03780 0.04553 Eigenvalues --- 0.04990 0.05076 0.05444 0.05572 0.05674 Eigenvalues --- 0.05814 0.05928 0.06592 0.07000 0.07905 Eigenvalues --- 0.08227 0.08427 0.08728 0.09630 0.12739 Eigenvalues --- 0.15264 0.15500 0.15859 0.15940 0.15976 Eigenvalues --- 0.15996 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16019 0.16041 0.16154 0.16842 0.17727 Eigenvalues --- 0.18949 0.20022 0.21858 0.22037 0.22163 Eigenvalues --- 0.22908 0.22946 0.23326 0.23870 0.24421 Eigenvalues --- 0.24658 0.24675 0.24902 0.24972 0.24992 Eigenvalues --- 0.25162 0.25660 0.25994 0.26684 0.27781 Eigenvalues --- 0.29268 0.29426 0.29583 0.30623 0.32074 Eigenvalues --- 0.33270 0.34069 0.34397 0.34587 0.34658 Eigenvalues --- 0.34709 0.34801 0.35021 0.35405 0.35491 Eigenvalues --- 0.35515 0.35540 0.35564 0.35626 0.35696 Eigenvalues --- 0.35808 0.35945 0.36308 0.36402 0.38353 Eigenvalues --- 0.39109 0.39644 0.40232 0.42554 0.42611 Eigenvalues --- 0.43203 0.43872 0.45809 0.46094 0.46527 Eigenvalues --- 0.46941 0.47100 0.47299 0.47780 0.47919 Eigenvalues --- 0.48136 0.49931 0.50582 0.50991 0.52988 Eigenvalues --- 0.53593 0.54387 0.54489 0.56969 0.60462 Eigenvalues --- 0.64702 0.70747 1.30132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.73449481D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33837897D-03 Quartic linear search produced a step of -0.77341. Iteration 1 RMS(Cart)= 0.00004280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 -0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58296 0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R39 2.64299 0.00000 -0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 0.00000 2.62039 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 0.00000 -0.00000 1.56156 A2 1.87388 0.00000 -0.00000 0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 -0.00000 0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 -0.00000 0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14271 -0.00000 -0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 -0.00000 0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 0.00000 1.93007 A19 1.91876 -0.00000 -0.00000 0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.679630D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963355 7.933973 6.651631 2 9 0 -2.033484 10.791891 2.892937 3 9 0 2.330438 9.570820 -0.073270 4 8 0 1.107536 8.410830 4.416123 5 7 0 1.139989 11.152620 5.064392 6 7 0 2.168745 10.875910 5.890120 7 7 0 2.738532 12.508535 4.434602 8 7 0 -0.478882 7.355818 6.488331 9 7 0 3.707015 4.241693 12.056718 10 6 0 3.100286 11.713516 5.476466 11 6 0 1.500078 12.121394 4.200886 12 6 0 -0.086700 10.387079 5.130330 13 6 0 -0.047051 9.169785 4.171169 14 6 0 -1.327775 8.298337 4.357737 15 6 0 -1.293619 7.068921 3.440051 16 6 0 -1.457889 7.852542 5.790805 17 6 0 -2.195277 7.250116 8.027583 18 6 0 -0.874476 7.014115 7.766719 19 6 0 2.936085 4.714008 11.333922 20 6 0 0.108863 6.431826 8.698279 21 6 0 -0.140708 6.388297 10.075657 22 6 0 0.780887 5.823553 10.942998 23 6 0 1.975862 5.299564 10.436796 24 6 0 2.241285 5.346985 9.064423 25 6 0 1.310565 5.910790 8.204371 26 6 0 0.048635 9.668730 2.734309 27 6 0 1.163738 9.371495 1.952154 28 6 0 1.248240 9.869674 0.660845 29 6 0 0.260979 10.664946 0.101224 30 6 0 -0.856143 10.968319 0.872963 31 6 0 -0.940070 10.468424 2.161391 32 1 0 4.072584 11.757360 5.945560 33 1 0 0.833769 12.504636 3.439959 34 1 0 1.010898 8.011558 5.298143 35 1 0 -2.196969 8.913816 4.110622 36 1 0 -2.752100 7.042068 8.928915 37 1 0 -1.053380 6.815289 10.477742 38 1 0 0.587744 5.792823 12.009294 39 1 0 3.170509 4.941063 8.680813 40 1 0 1.505597 5.945996 7.138821 41 1 0 1.961101 8.762105 2.357484 42 1 0 0.371491 11.034073 -0.911211 43 1 0 -1.661407 11.585870 0.492830 44 1 0 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6.239786 9.565123 5.029759 5.927397 18 C 2.540270 6.274444 8.847240 4.135902 5.337403 19 C 8.191179 11.527684 12.412875 8.053945 9.164535 20 C 3.985440 7.569795 9.577512 4.821894 6.046011 21 C 4.698979 8.635144 10.919512 6.138329 7.032193 22 C 6.073635 9.869577 11.738879 7.028570 7.942665 23 C 6.757473 10.156295 11.350367 6.832457 7.988722 24 C 6.293040 9.274044 10.067084 5.681481 7.135720 25 C 4.977014 7.951047 9.107980 4.543374 6.112720 26 C 5.237068 2.371049 3.619214 2.352038 2.970230 27 C 6.417511 3.622820 2.345904 2.645218 3.585944 28 C 7.574562 4.074608 1.341414 4.031146 4.587907 29 C 7.795023 3.615845 2.347386 4.941260 5.063943 30 C 6.858615 2.344686 3.605920 4.790696 4.646136 31 C 5.538897 1.354749 4.061480 3.675623 3.636232 32 H 8.038734 6.894542 6.636441 4.725458 3.121263 33 H 6.754550 3.384357 4.815608 4.217475 2.135532 34 H 4.199123 4.773209 5.746700 0.972994 3.152392 35 H 2.829164 2.244247 6.199518 3.356499 4.130037 36 H 2.454820 7.142171 10.642655 6.093898 6.854161 37 H 4.420246 8.619932 11.417838 6.630124 7.275141 38 H 6.774908 10.722382 12.778834 8.048627 8.789998 39 H 7.120349 9.737208 9.938528 5.872198 7.468932 40 H 4.915377 7.350872 8.113814 3.694177 5.616570 41 H 6.586029 4.512588 2.588242 2.256094 3.703530 42 H 8.827706 4.507116 2.584710 5.983615 6.025982 43 H 7.277517 2.555261 4.507296 5.756748 5.379098 44 H 4.107141 2.295196 6.117085 3.357882 2.080395 45 H 3.526769 3.831801 6.739164 2.716427 2.043910 46 H 4.207710 4.675065 5.557529 2.569205 5.122014 47 H 3.480681 4.404612 6.602553 3.911533 5.938933 48 H 4.616639 3.535890 4.887657 3.292838 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445091 6.412492 0.000000 9 N 9.187276 11.286066 7.630625 0.000000 10 C 1.319266 1.359560 5.729210 9.974767 0.000000 11 C 2.202693 1.318435 5.644413 11.343471 2.086656 12 C 2.429664 3.600909 3.344625 10.006642 3.469312 13 C 3.282591 4.356159 2.974255 10.028010 4.252070 14 C 4.606271 5.853762 2.479596 10.053844 5.702871 15 C 5.699470 6.843740 3.168298 10.355989 6.710115 16 C 4.722615 6.413073 1.300666 8.886852 5.981880 17 C 6.062988 8.056237 2.307917 7.753811 7.380591 18 C 5.262726 7.371939 1.381134 6.861521 6.567219 19 C 8.257895 10.411258 6.490062 1.157518 9.128519 20 C 5.646127 7.875309 2.466388 5.387253 6.872040 21 C 6.556750 8.807317 3.730866 4.830889 7.746906 22 C 7.279013 9.533130 4.876362 3.507831 8.363865 23 C 7.197576 9.411549 5.083731 2.596176 8.185840 24 C 6.375772 8.542265 4.250996 3.510536 7.358263 25 C 5.544785 7.731784 2.869672 4.834194 6.657041 26 C 3.988896 4.265095 4.440779 11.390513 4.584011 27 C 4.333691 4.299249 5.228580 11.614014 4.653607 28 C 5.404180 4.840021 6.577387 12.945489 5.479055 29 C 6.098803 5.321208 7.231381 14.002400 6.168825 30 C 5.859211 5.289540 6.687664 13.825566 6.115627 31 C 4.871776 4.781386 5.350087 12.581140 5.372565 32 H 2.098721 2.151035 6.354841 9.693562 1.080432 33 H 3.230820 2.148826 6.125843 12.279263 3.148068 34 H 3.145720 4.894203 2.016429 8.195076 4.254625 35 H 5.106455 6.114420 3.321549 10.946516 6.145304 36 H 6.938828 8.957017 3.349986 7.703598 8.245741 37 H 6.922211 9.127496 4.066647 5.637191 8.139922 38 H 8.110588 10.349040 5.836238 3.483979 9.167623 39 H 6.634297 8.688126 4.894494 3.489082 7.492589 40 H 5.128652 7.204155 2.519700 5.651248 6.210535 41 H 4.121990 4.353683 4.999506 10.842393 4.442591 42 H 7.036564 6.029481 8.306980 15.014304 6.979283 43 H 6.656188 5.978992 7.432209 14.713272 6.893957 44 H 3.259953 3.978600 4.038747 10.910556 4.128324 45 H 2.506882 4.192597 2.724883 9.139354 3.744307 46 H 5.565107 6.844480 2.972868 9.620367 6.558385 47 H 6.612048 7.847646 3.467794 10.532215 7.686548 48 H 6.028862 6.828328 4.173135 11.315544 6.889999 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332639 1.550278 0.000000 14 C 4.757849 2.549512 1.560284 0.000000 15 C 5.823323 3.914571 2.549921 1.534528 0.000000 16 C 5.431437 2.956394 2.519685 1.506435 2.483362 17 C 7.213086 4.762427 4.813723 3.913962 4.678810 18 C 6.666181 4.352933 4.273117 3.670949 4.347268 19 C 10.383240 8.933393 8.947518 8.927210 9.260086 20 C 7.384659 5.330340 5.292962 4.938430 5.479215 21 C 8.370992 6.359987 6.527513 6.144265 6.769321 22 C 9.253978 7.440805 7.598711 7.344159 7.883446 23 C 9.254745 7.635152 7.637334 7.540664 7.923040 24 C 8.372335 6.804348 6.617720 6.603148 6.862519 25 C 7.391576 5.607070 5.360120 5.240021 5.551737 26 C 3.205167 2.505046 1.524031 2.531403 3.009772 27 C 3.568174 3.563117 2.535887 3.625760 3.681614 28 C 4.203041 4.693193 3.806573 4.771998 4.693533 29 C 4.523697 5.048762 4.346820 5.122781 5.147421 30 C 4.237503 4.365209 3.842853 4.415302 4.688990 31 C 3.584156 3.090219 2.554047 3.111837 3.649191 32 H 3.129567 4.454426 5.178358 6.606807 7.553487 33 H 1.081597 2.861584 3.525867 4.817421 5.837189 34 H 4.281824 2.622209 1.931532 2.536927 3.106745 35 H 4.895391 2.768310 2.165949 1.093334 2.160867 36 H 8.138478 5.720376 5.872019 4.950008 5.679393 37 H 8.606615 6.502843 6.806556 6.303109 7.046356 38 H 10.092294 8.299531 8.558215 8.276058 8.865657 39 H 8.626542 7.271480 6.969337 7.084831 7.205678 40 H 6.838642 5.127637 4.648708 4.614752 4.772574 41 H 3.859468 3.810866 2.736482 3.877216 3.825183 42 H 5.346916 6.093336 5.429672 6.175238 6.117884 43 H 4.902189 5.042143 4.687621 5.084947 5.405942 44 H 2.748663 1.091606 2.187454 2.818662 4.240885 45 H 3.314489 1.091668 2.179275 2.761068 4.184080 46 H 5.981084 4.192754 2.765393 2.163005 1.091741 47 H 6.787352 4.713555 3.502546 2.171211 1.092239 48 H 5.787573 4.240500 2.809421 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026317 2.502250 3.721980 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538798 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486619 3.724069 1.399826 26 C 3.861389 6.237274 5.764050 10.336343 6.786023 27 C 4.890335 7.259068 6.597024 10.623133 7.434017 28 C 6.140720 8.543344 7.946924 11.972648 8.815743 29 C 6.575367 8.973373 8.566076 12.990126 9.583934 30 C 5.852805 8.173549 7.947323 12.764367 9.096514 31 C 4.503734 6.807736 6.584548 11.501009 7.754050 32 H 6.771830 7.996008 7.091431 8.940631 7.186783 33 H 5.693869 7.604695 7.196164 11.288413 8.065633 34 H 2.522480 4.278924 3.262422 7.142185 3.856182 35 H 2.120273 4.255642 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737934 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184732 5.877933 4.636272 2.673106 3.405342 40 H 3.772839 4.023319 2.683260 4.600322 2.149140 41 H 4.929958 7.191079 6.352621 9.895157 7.004760 42 H 7.641059 10.040352 9.644634 14.016549 10.657952 43 H 6.484419 8.709551 8.627263 13.634100 9.850249 44 H 3.351613 5.078119 4.946094 9.820971 6.065573 45 H 2.564228 3.917474 3.498403 8.054283 4.423326 46 H 2.756049 4.794575 4.179199 8.561133 5.074731 47 H 2.696659 4.495609 4.398069 9.428313 5.583289 48 H 3.437404 5.712063 5.401932 10.235710 6.524963 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043164 9.094183 9.062678 7.972173 6.755454 27 C 8.751705 9.673145 9.446127 8.242703 7.147604 28 C 10.133501 11.059484 10.815940 9.594842 8.519474 29 C 10.860037 11.885010 11.770820 10.608547 9.453287 30 C 10.304272 11.426026 11.472660 10.406415 9.166393 31 C 8.939912 10.082318 10.183423 9.165262 7.896518 32 H 7.977240 8.427319 8.140674 7.360290 6.849332 33 H 9.076987 10.046654 10.108074 9.211279 8.148973 34 H 5.175501 6.058437 5.889977 4.774795 3.598498 35 H 6.796183 8.068377 8.396179 7.547220 6.170879 36 H 2.926056 4.245386 5.259625 5.274994 4.279019 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344026 9.150904 8.790034 7.531573 6.537529 42 H 11.939717 12.955284 12.815454 11.634104 10.498748 43 H 11.007173 12.180931 12.313806 11.297207 10.025318 44 H 7.008912 8.169826 8.492934 7.736979 6.502707 45 H 5.355583 6.449335 6.740512 6.029415 4.845723 46 H 6.432148 7.417521 7.287139 6.130127 4.898585 47 H 6.784381 7.936858 8.077438 7.109359 5.797417 48 H 7.829526 8.930550 8.921502 7.809985 6.527745 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555778 5.486440 6.282396 7.062433 7.116613 33 H 3.026011 3.484110 3.852050 3.854828 3.435920 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739867 4.020299 4.968308 5.018290 4.062170 36 H 7.288115 8.332778 9.610362 10.006598 9.160156 37 H 8.325703 9.172537 10.535568 11.145381 10.466056 38 H 10.066710 10.690403 12.076600 12.870373 12.364806 39 H 8.213272 8.302451 9.607612 10.716228 10.653837 40 H 5.948211 6.225144 7.577972 8.564189 8.370336 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734891 3.973914 4.898675 4.949036 4.018683 45 H 3.456499 4.470858 5.686998 6.109058 5.412054 46 H 3.350391 3.701917 4.812317 5.528502 5.299692 47 H 4.010668 4.736860 5.666155 6.000052 5.444444 48 H 2.669736 3.181407 3.947204 4.292491 3.923309 31 32 33 34 35 31 C 0.000000 32 H 6.411551 0.000000 33 H 2.987876 4.162497 0.000000 34 H 4.436404 4.880994 4.865385 0.000000 35 H 2.792150 7.124607 4.746488 3.537610 0.000000 36 H 7.798894 8.815366 8.533858 5.318135 5.198803 37 H 9.084048 8.440393 9.244479 5.702679 6.800870 38 H 11.008027 9.191772 10.887721 7.081059 8.937799 39 H 9.484273 7.399814 9.493921 5.053149 8.091924 40 H 7.156009 6.464151 7.559675 2.810582 5.629116 41 H 3.371464 5.128762 4.055758 3.180202 4.515092 42 H 3.388367 7.825378 4.616161 6.935453 6.025884 43 H 2.133800 7.914564 3.969333 6.558044 4.529361 44 H 2.787699 5.163008 2.714195 3.617898 2.592942 45 H 4.094692 4.590169 3.807012 2.510076 3.091207 46 H 4.293672 7.291121 6.156098 2.657922 3.062330 47 H 4.447388 8.528200 6.766038 3.934003 2.517890 48 H 3.119808 7.773040 5.643908 3.751441 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309966 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289123 4.958116 4.298251 0.000000 40 H 4.746977 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877825 10.191182 7.486489 5.567687 42 H 11.068920 12.228517 13.944781 11.703255 9.590502 43 H 9.643820 11.082716 13.086138 11.599307 9.274011 44 H 5.966022 7.004339 8.971547 8.267231 6.075390 45 H 4.825004 5.459921 7.269920 6.604361 4.538188 46 H 5.807185 6.867858 8.445891 6.358160 4.011375 47 H 5.388575 6.974384 8.872170 7.525502 5.128728 48 H 6.710514 8.108409 9.923105 8.076588 5.683640 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466631 5.945759 4.491570 0.000000 45 H 4.550930 7.164020 6.059296 1.779292 0.000000 46 H 3.530797 6.493087 6.136200 4.755739 4.369452 47 H 4.902377 6.922401 6.029075 4.927151 4.844574 48 H 3.520062 5.196621 4.635335 4.446884 4.747879 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216654578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= 0.000008 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000052 -0.000020 0.000017 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2365. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1282 695. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2365. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2201 1155. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000093 -0.000004144 -0.000002090 2 9 -0.000001159 -0.000001838 -0.000000542 3 9 0.000002001 0.000004351 0.000001512 4 8 0.000000764 0.000001376 0.000000441 5 7 -0.000002861 0.000001207 0.000001463 6 7 -0.000003002 0.000001935 0.000001828 7 7 -0.000004080 0.000003356 0.000002901 8 7 0.000000737 -0.000001479 -0.000000964 9 7 0.000001194 0.000001559 0.000000389 10 6 -0.000003726 0.000003159 0.000002725 11 6 -0.000003562 0.000001694 0.000001984 12 6 -0.000002007 -0.000000403 0.000000412 13 6 -0.000000050 0.000000056 -0.000000003 14 6 0.000000905 -0.000001517 -0.000001009 15 6 0.000002933 -0.000001177 -0.000001470 16 6 0.000000568 -0.000002200 -0.000001277 17 6 -0.000000013 -0.000003920 -0.000001913 18 6 0.000000454 -0.000002225 -0.000001262 19 6 0.000001126 0.000000884 0.000000134 20 6 0.000000593 -0.000001455 -0.000000880 21 6 -0.000000147 -0.000002201 -0.000001036 22 6 0.000000009 -0.000001477 -0.000000706 23 6 0.000000842 0.000000152 -0.000000230 24 6 0.000001646 0.000000916 -0.000000104 25 6 0.000001484 0.000000091 -0.000000386 26 6 0.000000251 0.000000646 0.000000218 27 6 0.000000984 0.000002273 0.000000833 28 6 0.000001172 0.000002808 0.000001051 29 6 0.000000611 0.000001870 0.000000712 30 6 -0.000000257 0.000000281 0.000000214 31 6 -0.000000332 -0.000000344 0.000000008 32 1 -0.000004056 0.000004210 0.000003340 33 1 -0.000003497 0.000001347 0.000001767 34 1 0.000000646 0.000000789 0.000000179 35 1 0.000000289 -0.000002563 -0.000001347 36 1 -0.000000274 -0.000004883 -0.000002303 37 1 -0.000000896 -0.000003422 -0.000001420 38 1 -0.000000570 -0.000002068 -0.000000851 39 1 0.000002337 0.000002137 0.000000339 40 1 0.000002055 0.000000757 -0.000000264 41 1 0.000001506 0.000003054 0.000001010 42 1 0.000000732 0.000002366 0.000000919 43 1 -0.000000735 -0.000000534 -0.000000051 44 1 -0.000002612 -0.000001309 0.000000205 45 1 -0.000002180 -0.000000845 0.000000235 46 1 0.000003446 -0.000000207 -0.000001164 47 1 0.000003512 -0.000002278 -0.000002214 48 1 0.000003127 -0.000000785 -0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004883 RMS 0.000001848 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 0.000000056 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= -3.68D-11 DEPred=-3.68D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00234 0.00273 0.00385 0.00493 0.00697 Eigenvalues --- 0.00960 0.00996 0.01158 0.01399 0.01618 Eigenvalues --- 0.01707 0.01821 0.01926 0.02091 0.02104 Eigenvalues --- 0.02152 0.02160 0.02188 0.02199 0.02205 Eigenvalues --- 0.02210 0.02216 0.02234 0.02236 0.02246 Eigenvalues --- 0.02256 0.02266 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02791 0.03286 0.03780 0.04553 Eigenvalues --- 0.04990 0.05076 0.05444 0.05572 0.05674 Eigenvalues --- 0.05814 0.05928 0.06592 0.07000 0.07905 Eigenvalues --- 0.08227 0.08427 0.08728 0.09630 0.12739 Eigenvalues --- 0.15264 0.15500 0.15859 0.15940 0.15976 Eigenvalues --- 0.15996 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16019 0.16041 0.16154 0.16842 0.17727 Eigenvalues --- 0.18949 0.20022 0.21858 0.22037 0.22163 Eigenvalues --- 0.22908 0.22946 0.23326 0.23870 0.24421 Eigenvalues --- 0.24658 0.24675 0.24902 0.24972 0.24992 Eigenvalues --- 0.25162 0.25660 0.25994 0.26684 0.27781 Eigenvalues --- 0.29268 0.29426 0.29583 0.30623 0.32074 Eigenvalues --- 0.33270 0.34069 0.34397 0.34587 0.34658 Eigenvalues --- 0.34709 0.34801 0.35021 0.35405 0.35491 Eigenvalues --- 0.35515 0.35540 0.35564 0.35626 0.35696 Eigenvalues --- 0.35808 0.35945 0.36308 0.36402 0.38353 Eigenvalues --- 0.39109 0.39644 0.40232 0.42554 0.42611 Eigenvalues --- 0.43203 0.43872 0.45809 0.46094 0.46527 Eigenvalues --- 0.46941 0.47100 0.47299 0.47780 0.47919 Eigenvalues --- 0.48136 0.49931 0.50582 0.50991 0.52988 Eigenvalues --- 0.53593 0.54387 0.54489 0.56969 0.60462 Eigenvalues --- 0.64702 0.70747 1.30132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-8.34189799D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47655 0.52345 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001865 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 0.00000 2.65174 R6 1.83869 0.00000 -0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 0.00000 2.04392 R18 2.92960 0.00000 -0.00000 0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 0.00000 2.58296 R30 2.04032 0.00000 -0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 -0.00000 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-0.00000 -0.00000 -3.13493 D99 3.13849 -0.00000 -0.00000 0.00000 0.00000 3.13849 D100 0.00387 0.00000 -0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 -0.00000 -0.00000 -0.00000 -3.10764 D102 0.02451 -0.00000 -0.00000 0.00000 -0.00000 0.02451 D103 -0.00061 -0.00000 -0.00000 0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.12983 0.00000 0.00000 -0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 0.00000 0.00205 D111 0.00938 0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D115 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00164 D116 3.13848 0.00000 -0.00000 0.00000 -0.00000 3.13848 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.631652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963342 7.934008 6.651642 2 9 0 -2.033485 10.791885 2.892935 3 9 0 2.330442 9.570824 -0.073269 4 8 0 1.107544 8.410837 4.416126 5 7 0 1.139980 11.152632 5.064387 6 7 0 2.168744 10.875927 5.890108 7 7 0 2.738509 12.508561 4.434591 8 7 0 -0.478880 7.355809 6.488331 9 7 0 3.707001 4.241658 12.056715 10 6 0 3.100275 11.713542 5.476451 11 6 0 1.500056 12.121411 4.200882 12 6 0 -0.086702 10.387081 5.130330 13 6 0 -0.047047 9.169787 4.171170 14 6 0 -1.327767 8.298332 4.357737 15 6 0 -1.293597 7.068911 3.440059 16 6 0 -1.457883 7.852545 5.790807 17 6 0 -2.195268 7.250146 8.027593 18 6 0 -0.874473 7.014121 7.766723 19 6 0 2.936073 4.713978 11.333919 20 6 0 0.108862 6.431822 8.698281 21 6 0 -0.140703 6.388303 10.075660 22 6 0 0.780888 5.823551 10.943000 23 6 0 1.975854 5.299543 10.436795 24 6 0 2.241271 5.346953 9.064421 25 6 0 1.310555 5.910767 8.204370 26 6 0 0.048638 9.668731 2.734309 27 6 0 1.163742 9.371498 1.952156 28 6 0 1.248243 9.869676 0.660845 29 6 0 0.260980 10.664944 0.101223 30 6 0 -0.856144 10.968314 0.872961 31 6 0 -0.940069 10.468421 2.161389 32 1 0 4.072576 11.757392 5.945538 33 1 0 0.833739 12.504651 3.439961 34 1 0 1.010901 8.011558 5.298142 35 1 0 -2.196964 8.913804 4.110614 36 1 0 -2.752089 7.042113 8.928929 37 1 0 -1.053367 6.815311 10.477748 38 1 0 0.587750 5.792829 12.009297 39 1 0 3.170488 4.941018 8.680808 40 1 0 1.505582 5.945965 7.138819 41 1 0 1.961108 8.762112 2.357486 42 1 0 0.371491 11.034069 -0.911212 43 1 0 -1.661409 11.585861 0.492827 44 1 0 -0.929924 11.037467 4.890376 45 1 0 -0.180554 10.044671 6.162651 46 1 0 -0.400348 6.477145 3.649384 47 1 0 -2.176661 6.447440 3.604253 48 1 0 -1.273974 7.375084 2.391696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812481 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668726 4.225584 4.795385 0.000000 5 N 5.451254 3.862152 5.505890 2.817576 0.000000 6 N 5.964321 5.162250 6.106660 3.061933 1.347863 7 N 7.638910 5.300528 5.396074 4.410411 2.188717 8 N 2.556078 5.210593 7.473498 2.814934 4.366255 9 N 9.345680 12.642527 13.320339 9.083932 10.160896 10 C 7.241091 5.820609 5.998605 4.000391 2.080186 11 C 6.592608 3.995532 5.046127 3.737479 1.346784 12 C 4.075170 2.993286 5.795369 2.416991 1.447469 13 C 4.023017 2.865488 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885197 2.438607 3.838771 15 C 3.721653 3.835012 5.633534 2.918724 5.023696 16 C 1.736111 4.167577 7.189664 2.963587 4.262294 17 C 1.717803 6.239776 9.565122 5.029758 5.927383 18 C 2.540270 6.274442 8.847242 4.135904 5.337407 19 C 8.191179 11.527691 12.412883 8.053952 9.164565 20 C 3.985440 7.569797 9.577517 4.821899 6.046026 21 C 4.698978 8.635143 10.919513 6.138329 7.032200 22 C 6.073635 9.869578 11.738882 7.028572 7.942678 23 C 6.757473 10.156300 11.350375 6.832464 7.988749 24 C 6.293040 9.274052 10.067095 5.681493 7.135756 25 C 4.977014 7.951054 9.107991 4.543386 6.112752 26 C 5.237059 2.371049 3.619214 2.352039 2.970228 27 C 6.417505 3.622820 2.345904 2.645218 3.585943 28 C 7.574556 4.074608 1.341414 4.031146 4.587906 29 C 7.795014 3.615845 2.347386 4.941261 5.063939 30 C 6.858604 2.344686 3.605920 4.790696 4.646131 31 C 5.538885 1.354749 4.061480 3.675623 3.636226 32 H 8.038718 6.894531 6.636426 4.725457 3.121263 33 H 6.754516 3.384342 4.815625 4.217485 2.135532 34 H 4.199117 4.773209 5.746700 0.972994 3.152404 35 H 2.829162 2.244249 6.199513 3.356498 4.130039 36 H 2.454820 7.142157 10.642654 6.093895 6.854141 37 H 4.420246 8.619928 11.417836 6.630120 7.275136 38 H 6.774907 10.722382 12.778835 8.048627 8.790007 39 H 7.120349 9.737220 9.938544 5.872214 7.468977 40 H 4.915377 7.350881 8.113828 3.694196 5.616610 41 H 6.586025 4.512588 2.588241 2.256095 3.703532 42 H 8.827698 4.507116 2.584710 5.983616 6.025979 43 H 7.277503 2.555261 4.507296 5.756748 5.379091 44 H 4.107104 2.295196 6.117091 3.357882 2.080395 45 H 3.526744 3.831804 6.739164 2.716423 2.043910 46 H 4.207724 4.675075 5.557536 2.569201 5.122014 47 H 3.480708 4.404620 6.602551 3.911530 5.938933 48 H 4.616654 3.535905 4.887652 3.292830 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445111 6.412510 0.000000 9 N 9.187317 11.286117 7.630625 0.000000 10 C 1.319266 1.359560 5.729231 9.974820 0.000000 11 C 2.202693 1.318435 5.644428 11.343510 2.086656 12 C 2.429665 3.600909 3.344634 10.006658 3.469312 13 C 3.282588 4.356159 2.974261 10.028018 4.252068 14 C 4.606272 5.853763 2.479594 10.053842 5.702871 15 C 5.699466 6.843739 3.168286 10.355969 6.710112 16 C 4.722618 6.413073 1.300666 8.886851 5.981883 17 C 6.062981 8.056224 2.307917 7.753812 7.380584 18 C 5.262737 7.371948 1.381134 6.861521 6.567231 19 C 8.257935 10.411305 6.490062 1.157518 9.128570 20 C 5.646150 7.875331 2.466388 5.387253 6.872067 21 C 6.556765 8.807331 3.730867 4.830889 7.746924 22 C 7.279036 9.533154 4.876362 3.507831 8.363893 23 C 7.197613 9.411591 5.083731 2.596176 8.185885 24 C 6.375819 8.542318 4.250996 3.510536 7.358320 25 C 5.544828 7.731829 2.869672 4.834194 6.657089 26 C 3.988889 4.265091 4.440784 11.390521 4.584003 27 C 4.333682 4.299249 5.228584 11.614023 4.653599 28 C 5.404169 4.840017 6.577390 12.945498 5.479044 29 C 6.098792 5.321199 7.231384 14.002409 6.168811 30 C 5.859201 5.289527 6.687667 13.825575 6.115614 31 C 4.871767 4.781376 5.350090 12.581148 5.372554 32 H 2.098721 2.151035 6.354864 9.693625 1.080432 33 H 3.230820 2.148826 6.125855 12.279297 3.148068 34 H 3.145733 4.894220 2.016433 8.195084 4.254640 35 H 5.106459 6.114420 3.321550 10.946518 6.145306 36 H 6.938816 8.956997 3.349986 7.703599 8.245728 37 H 6.922214 9.127495 4.066648 5.637191 8.139925 38 H 8.110605 10.349058 5.836238 3.483979 9.167645 39 H 6.634354 8.688192 4.894493 3.489082 7.492658 40 H 5.128702 7.204209 2.519699 5.651248 6.210592 41 H 4.121983 4.353688 4.999510 10.842402 4.442587 42 H 7.036553 6.029470 8.306983 15.014313 6.979268 43 H 6.656179 5.978976 7.432212 14.713281 6.893942 44 H 3.259954 3.978600 4.038750 10.910568 4.128325 45 H 2.506884 4.192597 2.724893 9.139367 3.744308 46 H 5.565102 6.844483 2.972850 9.620339 6.558383 47 H 6.612047 7.847645 3.467780 10.532191 7.686547 48 H 6.028855 6.828325 4.173124 11.315522 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332640 1.550278 0.000000 14 C 4.757848 2.549512 1.560284 0.000000 15 C 5.823325 3.914570 2.549920 1.534528 0.000000 16 C 5.431434 2.956389 2.519684 1.506435 2.483362 17 C 7.213069 4.762410 4.813717 3.913962 4.678816 18 C 6.666185 4.352931 4.273117 3.670948 4.347262 19 C 10.383276 8.933408 8.947525 8.927208 9.260067 20 C 7.384675 5.330346 5.292966 4.938429 5.479203 21 C 8.370999 6.359987 6.527513 6.144264 6.769313 22 C 9.253993 7.440810 7.598714 7.344158 7.883434 23 C 9.254776 7.635165 7.637341 7.540663 7.923022 24 C 8.372376 6.804367 6.617731 6.603146 6.862498 25 C 7.391612 5.607088 5.360130 5.240019 5.551717 26 C 3.205166 2.505047 1.524031 2.531403 3.009775 27 C 3.568179 3.563118 2.535887 3.625759 3.681614 28 C 4.203044 4.693195 3.806573 4.771997 4.693535 29 C 4.523695 5.048763 4.346820 5.122780 5.147426 30 C 4.237495 4.365210 3.842853 4.415302 4.688998 31 C 3.584148 3.090220 2.554047 3.111838 3.649198 32 H 3.129567 4.454426 5.178356 6.606808 7.553482 33 H 1.081597 2.861584 3.525871 4.817421 5.837194 34 H 4.281839 2.622213 1.931532 2.536921 3.106730 35 H 4.895390 2.768315 2.165949 1.093334 2.160867 36 H 8.138454 5.720354 5.872012 4.950008 5.679402 37 H 8.606608 6.502835 6.806553 6.303109 7.046352 38 H 10.092304 8.299532 8.558215 8.276057 8.865647 39 H 8.626594 7.271505 6.969351 7.084829 7.205653 40 H 6.838686 5.127661 4.648723 4.614749 4.772550 41 H 3.859478 3.810868 2.736482 3.877214 3.825180 42 H 5.346913 6.093338 5.429672 6.175238 6.117889 43 H 4.902178 5.042143 4.687621 5.084948 5.405951 44 H 2.748661 1.091606 2.187454 2.818660 4.240886 45 H 3.314488 1.091668 2.179275 2.761071 4.184079 46 H 5.981089 4.192752 2.765394 2.163005 1.091741 47 H 6.787353 4.713555 3.502545 2.171211 1.092239 48 H 5.787574 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721980 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486618 3.724069 1.399826 26 C 3.861388 6.237269 5.764051 10.336351 6.786027 27 C 4.890335 7.259065 6.597025 10.623141 7.434021 28 C 6.140719 8.543341 7.946925 11.972656 8.815747 29 C 6.575366 8.973369 8.566076 12.990134 9.583938 30 C 5.852803 8.173542 7.947322 12.764375 9.096517 31 C 4.503732 6.807728 6.584547 11.501017 7.754052 32 H 6.771834 7.996004 7.091447 8.940691 7.186815 33 H 5.693865 7.604675 7.196164 11.288444 8.065644 34 H 2.522478 4.278922 3.262423 7.142193 3.856187 35 H 2.120273 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737933 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184732 5.877933 4.636272 2.673106 3.405342 40 H 3.772838 4.023319 2.683259 4.600322 2.149140 41 H 4.929959 7.191079 6.352624 9.895165 7.004765 42 H 7.641058 10.040347 9.644634 14.016557 10.657955 43 H 6.484417 8.709542 8.627261 13.634108 9.850251 44 H 3.351603 5.078093 4.946085 9.820982 6.065573 45 H 2.564226 3.917455 3.498401 8.054295 4.423331 46 H 2.756047 4.794579 4.179189 8.561107 5.074713 47 H 2.696661 4.495622 4.398065 9.428291 5.583276 48 H 3.437404 5.712069 5.401927 10.235689 6.524951 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043164 9.094185 9.062684 7.972184 6.755464 27 C 8.751706 9.673147 9.446134 8.242714 7.147615 28 C 10.133502 11.059487 10.815948 9.594853 8.519484 29 C 10.860037 11.885012 11.770827 10.608558 9.453296 30 C 10.304272 11.426029 11.472667 10.406425 9.166402 31 C 8.939912 10.082320 10.183430 9.165271 7.896527 32 H 7.977264 8.427354 8.140727 7.360355 6.849387 33 H 9.076990 10.046665 10.108101 9.211315 8.149003 34 H 5.175502 6.058440 5.889984 4.774807 3.598510 35 H 6.796186 8.068380 8.396181 7.547222 6.170880 36 H 2.926055 4.245386 5.259625 5.274995 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344027 9.150907 8.790042 7.531585 6.537541 42 H 11.939717 12.955287 12.815461 11.634114 10.498758 43 H 11.007172 12.180933 12.313812 11.297216 10.025326 44 H 7.008906 8.169826 8.492943 7.736994 6.502719 45 H 5.355582 6.449338 6.740523 6.029433 4.845739 46 H 6.432133 7.417502 7.287114 6.130099 4.898558 47 H 6.784374 7.936846 8.077417 7.109333 5.797393 48 H 7.829518 8.930538 8.921483 7.809962 6.527725 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555769 5.486429 6.282381 7.062417 7.116597 33 H 3.026016 3.484123 3.852063 3.854834 3.435916 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062167 36 H 7.288108 8.332775 9.610358 10.006592 9.160146 37 H 8.325699 9.172534 10.535565 11.145378 10.466052 38 H 10.066711 10.690404 12.076601 12.870374 12.364807 39 H 8.213286 8.302466 9.607627 10.716242 10.653850 40 H 5.948224 6.225159 7.577986 8.564202 8.370347 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734895 3.973919 4.898681 4.949042 4.018687 45 H 3.456499 4.470857 5.686998 6.109059 5.412056 46 H 3.350398 3.701924 4.812326 5.528513 5.299704 47 H 4.010670 4.736859 5.666155 6.000054 5.444449 48 H 2.669738 3.181403 3.947203 4.292497 3.923320 31 32 33 34 35 31 C 0.000000 32 H 6.411539 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.881008 4.865399 0.000000 35 H 2.792148 7.124610 4.746484 3.537608 0.000000 36 H 7.798884 8.815358 8.533830 5.318132 5.198803 37 H 9.084044 8.440401 9.244469 5.702676 6.800873 38 H 11.008028 9.191800 10.887727 7.081060 8.937802 39 H 9.484286 7.399893 9.493968 5.053163 8.091924 40 H 7.156020 6.464213 7.559714 2.810600 5.629115 41 H 3.371464 5.128754 4.055775 3.180202 4.515089 42 H 3.388367 7.825359 4.616166 6.935453 6.025879 43 H 2.133801 7.914547 3.969324 6.558044 4.529359 44 H 2.787702 5.163009 2.714192 3.617900 2.592945 45 H 4.094694 4.590170 3.807011 2.510078 3.091217 46 H 4.293682 7.291116 6.156107 2.657903 3.062331 47 H 4.447393 8.528198 6.766040 3.933990 2.517889 48 H 3.119818 7.773031 5.643914 3.751424 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309965 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289124 4.958116 4.298251 0.000000 40 H 4.746978 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877823 10.191183 7.486505 5.567704 42 H 11.068914 12.228514 13.944782 11.703270 9.590515 43 H 9.643809 11.082712 13.086138 11.599319 9.274021 44 H 5.965991 7.004324 8.971544 8.267251 6.075407 45 H 4.824982 5.459912 7.269919 6.604383 4.538210 46 H 5.807192 6.867849 8.445873 6.358127 4.011344 47 H 5.388592 6.974385 8.872161 7.525471 5.128698 48 H 6.710522 8.108406 9.923094 8.076561 5.683616 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945765 4.491575 0.000000 45 H 4.550929 7.164021 6.059298 1.779292 0.000000 46 H 3.530799 6.493099 6.136213 4.755738 4.369446 47 H 4.902373 6.922404 6.029082 4.927150 4.844575 48 H 3.520052 5.196627 4.635348 4.446889 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215326065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000024 0.000009 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3587 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2400 593. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000080 -0.000004317 -0.000002096 2 9 -0.000001193 -0.000001850 -0.000000499 3 9 0.000001912 0.000004359 0.000001580 4 8 0.000000745 0.000001289 0.000000455 5 7 -0.000002884 0.000001049 0.000001448 6 7 -0.000003032 0.000002036 0.000001981 7 7 -0.000004130 0.000003189 0.000002842 8 7 0.000000841 -0.000001324 -0.000000858 9 7 0.000001238 0.000001534 0.000000406 10 6 -0.000003754 0.000003220 0.000002712 11 6 -0.000003374 0.000001873 0.000001923 12 6 -0.000001973 -0.000000312 0.000000424 13 6 0.000000035 -0.000000026 0.000000034 14 6 0.000000864 -0.000001526 -0.000001067 15 6 0.000002885 -0.000001196 -0.000001495 16 6 0.000000622 -0.000002236 -0.000001246 17 6 0.000000056 -0.000003911 -0.000001951 18 6 0.000000421 -0.000002244 -0.000001269 19 6 0.000001011 0.000000980 0.000000065 20 6 0.000000573 -0.000001429 -0.000000922 21 6 -0.000000163 -0.000002261 -0.000001044 22 6 -0.000000026 -0.000001454 -0.000000723 23 6 0.000000959 0.000000080 -0.000000209 24 6 0.000001648 0.000000937 -0.000000056 25 6 0.000001488 0.000000168 -0.000000373 26 6 0.000000186 0.000000650 0.000000296 27 6 0.000001054 0.000002246 0.000000758 28 6 0.000001249 0.000002844 0.000000911 29 6 0.000000554 0.000001855 0.000000799 30 6 -0.000000187 0.000000274 0.000000163 31 6 -0.000000395 -0.000000282 -0.000000089 32 1 -0.000004091 0.000004205 0.000003340 33 1 -0.000003512 0.000001316 0.000001741 34 1 0.000000717 0.000000847 0.000000214 35 1 0.000000297 -0.000002485 -0.000001324 36 1 -0.000000271 -0.000004892 -0.000002346 37 1 -0.000000892 -0.000003476 -0.000001421 38 1 -0.000000590 -0.000002095 -0.000000850 39 1 0.000002351 0.000002163 0.000000329 40 1 0.000002060 0.000000759 -0.000000254 41 1 0.000001525 0.000003022 0.000001039 42 1 0.000000739 0.000002357 0.000000951 43 1 -0.000000714 -0.000000540 -0.000000028 44 1 -0.000002636 -0.000001277 0.000000184 45 1 -0.000002206 -0.000000895 0.000000251 46 1 0.000003446 -0.000000205 -0.000001160 47 1 0.000003507 -0.000002264 -0.000002204 48 1 0.000003123 -0.000000755 -0.000001360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004892 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000031 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -1.18D-11 DEPred=-2.63D-11 R= 4.49D-01 Trust test= 4.49D-01 RLast= 7.29D-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 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00234 0.00273 0.00385 0.00493 0.00697 Eigenvalues --- 0.00960 0.00996 0.01158 0.01399 0.01618 Eigenvalues --- 0.01707 0.01821 0.01926 0.02091 0.02104 Eigenvalues --- 0.02152 0.02160 0.02188 0.02199 0.02205 Eigenvalues --- 0.02210 0.02216 0.02234 0.02236 0.02246 Eigenvalues --- 0.02256 0.02266 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02791 0.03286 0.03780 0.04553 Eigenvalues --- 0.04990 0.05076 0.05444 0.05572 0.05674 Eigenvalues --- 0.05814 0.05928 0.06592 0.07000 0.07905 Eigenvalues --- 0.08227 0.08427 0.08728 0.09630 0.12739 Eigenvalues --- 0.15264 0.15500 0.15859 0.15940 0.15976 Eigenvalues --- 0.15996 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16019 0.16041 0.16154 0.16842 0.17727 Eigenvalues --- 0.18949 0.20022 0.21858 0.22037 0.22163 Eigenvalues --- 0.22908 0.22946 0.23326 0.23870 0.24421 Eigenvalues --- 0.24658 0.24675 0.24902 0.24972 0.24992 Eigenvalues --- 0.25162 0.25660 0.25994 0.26684 0.27781 Eigenvalues --- 0.29268 0.29426 0.29583 0.30623 0.32074 Eigenvalues --- 0.33270 0.34069 0.34397 0.34587 0.34658 Eigenvalues --- 0.34709 0.34801 0.35021 0.35405 0.35491 Eigenvalues --- 0.35515 0.35540 0.35564 0.35626 0.35696 Eigenvalues --- 0.35808 0.35945 0.36308 0.36402 0.38353 Eigenvalues --- 0.39109 0.39644 0.40232 0.42554 0.42611 Eigenvalues --- 0.43203 0.43872 0.45809 0.46094 0.46527 Eigenvalues --- 0.46941 0.47100 0.47299 0.47780 0.47919 Eigenvalues --- 0.48136 0.49931 0.50582 0.50991 0.52988 Eigenvalues --- 0.53593 0.54387 0.54489 0.56969 0.60462 Eigenvalues --- 0.64702 0.70747 1.30132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.67232911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33837901D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85650 0.00000 0.00000 -0.00000 -0.00000 1.85650 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 -0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 -0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 -0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 0.00000 0.00000 2.10562 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 -0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 -0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 0.00000 0.00000 0.00000 0.00000 2.12511 A80 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A81 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A83 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14339 0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D2 3.12150 -0.00000 0.00000 -0.00000 -0.00000 3.12150 D3 0.00742 0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 0.00000 0.00000 -0.00000 -0.00000 -3.11002 D5 1.18028 0.00000 0.00000 -0.00000 -0.00000 1.18027 D6 -0.94344 -0.00000 0.00000 -0.00001 -0.00001 -0.94345 D7 -3.03978 0.00000 0.00000 -0.00001 -0.00001 -3.03979 D8 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D9 3.08010 -0.00000 0.00000 -0.00000 -0.00000 3.08010 D10 -0.00969 0.00000 0.00000 0.00000 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0.00000 0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.381721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963351 7.933986 6.651633 2 9 0 -2.033483 10.791892 2.892941 3 9 0 2.330431 9.570819 -0.073275 4 8 0 1.107539 8.410833 4.416123 5 7 0 1.139988 11.152621 5.064391 6 7 0 2.168744 10.875912 5.890121 7 7 0 2.738533 12.508535 4.434600 8 7 0 -0.478881 7.355815 6.488330 9 7 0 3.707012 4.241690 12.056719 10 6 0 3.100285 11.713517 5.476466 11 6 0 1.500079 12.121393 4.200884 12 6 0 -0.086700 10.387079 5.130330 13 6 0 -0.047049 9.169786 4.171169 14 6 0 -1.327772 8.298335 4.357736 15 6 0 -1.293609 7.068917 3.440053 16 6 0 -1.457887 7.852543 5.790804 17 6 0 -2.195275 7.250126 8.027585 18 6 0 -0.874476 7.014117 7.766719 19 6 0 2.936082 4.714004 11.333922 20 6 0 0.108862 6.431826 8.698279 21 6 0 -0.140711 6.388292 10.075657 22 6 0 0.780883 5.823547 10.942998 23 6 0 1.975860 5.299561 10.436796 24 6 0 2.241285 5.346986 9.064424 25 6 0 1.310566 5.910792 8.204372 26 6 0 0.048635 9.668731 2.734308 27 6 0 1.163736 9.371495 1.952152 28 6 0 1.248235 9.869674 0.660842 29 6 0 0.260974 10.664947 0.101223 30 6 0 -0.856146 10.968320 0.872965 31 6 0 -0.940071 10.468426 2.161392 32 1 0 4.072583 11.757361 5.945560 33 1 0 0.833769 12.504635 3.439957 34 1 0 1.010899 8.011556 5.298141 35 1 0 -2.196968 8.913811 4.110617 36 1 0 -2.752098 7.042084 8.928917 37 1 0 -1.053385 6.815282 10.477741 38 1 0 0.587737 5.792815 12.009294 39 1 0 3.170510 4.941067 8.680814 40 1 0 1.505599 5.946001 7.138822 41 1 0 1.961099 8.762105 2.357479 42 1 0 0.371484 11.034074 -0.911212 43 1 0 -1.661410 11.585872 0.492833 44 1 0 -0.929916 11.037471 4.890375 45 1 0 -0.180556 10.044668 6.162650 46 1 0 -0.400362 6.477147 3.649374 47 1 0 -2.176675 6.447449 3.604247 48 1 0 -1.273987 7.375094 2.391691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812489 0.000000 3 F 8.713653 5.416015 0.000000 4 O 4.668730 4.225583 4.795386 0.000000 5 N 5.451270 3.862156 5.505894 2.817572 0.000000 6 N 5.964330 5.162254 6.106677 3.061934 1.347863 7 N 7.638927 5.300539 5.396078 4.410402 2.188717 8 N 2.556079 5.210589 7.473496 2.814931 4.366243 9 N 9.345680 12.642518 13.320336 9.083926 10.160867 10 C 7.241102 5.820616 5.998621 4.000386 2.080186 11 C 6.592629 3.995541 5.046123 3.737469 1.346785 12 C 4.075188 2.993284 5.795370 2.416991 1.447469 13 C 4.023024 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976824 5.885196 2.438608 3.838770 15 C 3.721643 3.835009 5.633531 2.918727 5.023695 16 C 1.736111 4.167577 7.189663 2.963587 4.262293 17 C 1.717803 6.239780 9.565123 5.029759 5.927391 18 C 2.540271 6.274440 8.847241 4.135903 5.337402 19 C 8.191179 11.527683 12.412881 8.053947 9.164538 20 C 3.985440 7.569793 9.577516 4.821896 6.046013 21 C 4.698978 8.635142 10.919517 6.138332 7.032197 22 C 6.073635 9.869575 11.738885 7.028573 7.942669 23 C 6.757474 10.156293 11.350373 6.832459 7.988725 24 C 6.293041 9.274042 10.067088 5.681482 7.135721 25 C 4.977014 7.951044 9.107984 4.543375 6.112720 26 C 5.237064 2.371049 3.619214 2.352039 2.970231 27 C 6.417508 3.622820 2.345904 2.645219 3.585946 28 C 7.574558 4.074608 1.341414 4.031147 4.587910 29 C 7.795017 3.615845 2.347386 4.941261 5.063944 30 C 6.858609 2.344686 3.605920 4.790697 4.646136 31 C 5.538891 1.354749 4.061480 3.675623 3.636231 32 H 8.038725 6.894538 6.636448 4.725454 3.121262 33 H 6.754541 3.384354 4.815607 4.217471 2.135532 34 H 4.199121 4.773208 5.746702 0.972994 3.152395 35 H 2.829163 2.244249 6.199513 3.356499 4.130040 36 H 2.454820 7.142162 10.642654 6.093898 6.854153 37 H 4.420245 8.619931 11.417844 6.630128 7.275146 38 H 6.774907 10.722381 12.778841 8.048631 8.790004 39 H 7.120350 9.737206 9.938532 5.872199 7.468932 40 H 4.915379 7.350869 8.113816 3.694177 5.616568 41 H 6.586027 4.512588 2.588242 2.256096 3.703534 42 H 8.827700 4.507116 2.584710 5.983616 6.025984 43 H 7.277509 2.555261 4.507296 5.756749 5.379097 44 H 4.107129 2.295193 6.117088 3.357882 2.080396 45 H 3.526759 3.831798 6.739166 2.716425 2.043910 46 H 4.207714 4.675073 5.557532 2.569204 5.122013 47 H 3.480691 4.404617 6.602547 3.911532 5.938933 48 H 4.616645 3.535901 4.887648 3.292832 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445094 6.412494 0.000000 9 N 9.187279 11.286070 7.630625 0.000000 10 C 1.319266 1.359560 5.729212 9.974770 0.000000 11 C 2.202693 1.318435 5.644415 11.343475 2.086656 12 C 2.429664 3.600910 3.344627 10.006644 3.469311 13 C 3.282591 4.356157 2.974257 10.028011 4.252068 14 C 4.606271 5.853762 2.479595 10.053843 5.702870 15 C 5.699468 6.843737 3.168293 10.355981 6.710112 16 C 4.722613 6.413071 1.300666 8.886851 5.981877 17 C 6.062981 8.056231 2.307917 7.753812 7.380584 18 C 5.262725 7.371938 1.381134 6.861521 6.567218 19 C 8.257898 10.411262 6.490062 1.157518 9.128523 20 C 5.646129 7.875310 2.466388 5.387253 6.872042 21 C 6.556754 8.807322 3.730867 4.830888 7.746911 22 C 7.279019 9.533136 4.876363 3.507831 8.363871 23 C 7.197580 9.411553 5.083731 2.596176 8.185844 24 C 6.375774 8.542266 4.250995 3.510536 7.358264 25 C 5.544786 7.731784 2.869671 4.834194 6.657040 26 C 3.988897 4.265094 4.440781 11.390515 4.584010 27 C 4.333695 4.299250 5.228582 11.614019 4.653610 28 C 5.404184 4.840023 6.577388 12.945494 5.479059 29 C 6.098805 5.321209 7.231381 14.002403 6.168827 30 C 5.859211 5.289539 6.687664 13.825568 6.115627 31 C 4.871775 4.781385 5.350087 12.581141 5.372564 32 H 2.098720 2.151035 6.354843 9.693565 1.080432 33 H 3.230820 2.148826 6.125845 12.279266 3.148068 34 H 3.145724 4.894204 2.016430 8.195078 4.254627 35 H 5.106458 6.114423 3.321549 10.946516 6.145306 36 H 6.938819 8.957008 3.349986 7.703599 8.245732 37 H 6.922217 9.127503 4.066649 5.637191 8.139928 38 H 8.110594 10.349048 5.836239 3.483979 9.167631 39 H 6.634297 8.688125 4.894492 3.489083 7.492587 40 H 5.128649 7.204151 2.519698 5.651248 6.210531 41 H 4.121996 4.353685 4.999508 10.842399 4.442596 42 H 7.036567 6.029482 8.306981 15.014308 6.979285 43 H 6.656188 5.978991 7.432209 14.713274 6.893956 44 H 3.259952 3.978602 4.038748 10.910556 4.128325 45 H 2.506881 4.192597 2.724885 9.139354 3.744306 46 H 5.565104 6.844478 2.972860 9.620355 6.558381 47 H 6.612047 7.847644 3.467790 10.532209 7.686546 48 H 6.028858 6.828324 4.173130 11.315535 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823322 3.914571 2.549920 1.534528 0.000000 16 C 5.431435 2.956392 2.519684 1.506435 2.483362 17 C 7.213080 4.762421 4.813721 3.913961 4.678812 18 C 6.666181 4.352932 4.273117 3.670949 4.347265 19 C 10.383243 8.933395 8.947519 8.927209 9.260079 20 C 7.384661 5.330341 5.292963 4.938430 5.479210 21 C 8.370997 6.359990 6.527515 6.144265 6.769317 22 C 9.253983 7.440808 7.598714 7.344159 7.883440 23 C 9.254748 7.635154 7.637335 7.540664 7.923033 24 C 8.372336 6.804348 6.617720 6.603147 6.862512 25 C 7.391576 5.607070 5.360120 5.240019 5.551731 26 C 3.205166 2.505047 1.524031 2.531403 3.009773 27 C 3.568174 3.563119 2.535887 3.625758 3.681612 28 C 4.203042 4.693195 3.806574 4.771996 4.693531 29 C 4.523697 5.048762 4.346820 5.122779 5.147422 30 C 4.237502 4.365209 3.842853 4.415301 4.688994 31 C 3.584154 3.090218 2.554047 3.111837 3.649195 32 H 3.129567 4.454425 5.178357 6.606806 7.553482 33 H 1.081597 2.861584 3.525866 4.817421 5.837189 34 H 4.281825 2.622211 1.931532 2.536924 3.106737 35 H 4.895394 2.768314 2.165950 1.093334 2.160867 36 H 8.138470 5.720368 5.872016 4.950007 5.679396 37 H 8.606621 6.502847 6.806560 6.303111 7.046353 38 H 10.092301 8.299535 8.558218 8.276059 8.865652 39 H 8.626541 7.271479 6.969337 7.084829 7.205670 40 H 6.838639 5.127635 4.648707 4.614750 4.772568 41 H 3.859469 3.810869 2.736482 3.877214 3.825177 42 H 5.346916 6.093337 5.429671 6.175237 6.117885 43 H 4.902187 5.042141 4.687620 5.084947 5.405948 44 H 2.748665 1.091605 2.187455 2.818664 4.240888 45 H 3.314490 1.091668 2.179275 2.761069 4.184079 46 H 5.981083 4.192754 2.765394 2.163005 1.091741 47 H 6.787351 4.713556 3.502545 2.171211 1.092239 48 H 5.787571 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237272 5.764050 10.336345 6.786024 27 C 4.890335 7.259066 6.597025 10.623137 7.434019 28 C 6.140719 8.543342 7.946925 11.972652 8.815745 29 C 6.575365 8.973370 8.566075 12.990129 9.583936 30 C 5.852803 8.173544 7.947322 12.764368 9.096514 31 C 4.503733 6.807731 6.584546 11.501010 7.754050 32 H 6.771827 7.996001 7.091430 8.940635 7.186784 33 H 5.693867 7.604689 7.196163 11.288416 8.065634 34 H 2.522480 4.278924 3.262423 7.142187 3.856184 35 H 2.120273 4.255642 4.327228 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772838 4.023321 2.683260 4.600321 2.149140 41 H 4.929958 7.191079 6.352624 9.895162 7.004764 42 H 7.641057 10.040348 9.644634 14.016553 10.657953 43 H 6.484417 8.709545 8.627261 13.634101 9.850248 44 H 3.351610 5.078110 4.946091 9.820971 6.065572 45 H 2.564226 3.917466 3.498401 8.054283 4.423326 46 H 2.756048 4.794574 4.179193 8.561122 5.074722 47 H 2.696661 4.495615 4.398069 9.428308 5.583286 48 H 3.437404 5.712065 5.401929 10.235701 6.524958 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789412 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043166 9.094185 9.062680 7.972174 6.755455 27 C 8.751709 9.673149 9.446131 8.242706 7.147607 28 C 10.133505 11.059489 10.815945 9.594845 8.519477 29 C 10.860039 11.885013 11.770823 10.608549 9.453288 30 C 10.304273 11.426028 11.472662 10.406416 9.166394 31 C 8.939913 10.082320 10.183424 9.165262 7.896518 32 H 7.977245 8.427325 8.140677 7.360290 6.849331 33 H 9.076991 10.046658 10.108077 9.211280 8.148972 34 H 5.175505 6.058440 5.889979 4.774796 3.598499 35 H 6.796185 8.068379 8.396180 7.547220 6.170879 36 H 2.926054 4.245386 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344031 9.150910 8.790039 7.531577 6.537533 42 H 11.939720 12.955287 12.815457 11.634107 10.498750 43 H 11.007173 12.180932 12.313807 11.297208 10.025318 44 H 7.008912 8.169827 8.492934 7.736978 6.502705 45 H 5.355586 6.449337 6.740512 6.029414 4.845721 46 H 6.432140 7.417511 7.287128 6.130117 4.898575 47 H 6.784378 7.936854 8.077433 7.109354 5.797413 48 H 7.829522 8.930544 8.921494 7.809976 6.527737 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555778 5.486443 6.282400 7.062436 7.116613 33 H 3.026008 3.484108 3.852049 3.854826 3.435917 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288111 8.332777 9.610359 10.006594 9.160150 37 H 8.325706 9.172542 10.535572 11.145384 10.466058 38 H 10.066713 10.690408 12.076606 12.870377 12.364808 39 H 8.213273 8.302454 9.607615 10.716230 10.653838 40 H 5.948211 6.225145 7.577974 8.564190 8.370335 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973917 4.898678 4.949037 4.018683 45 H 3.456499 4.470859 5.686999 6.109058 5.412054 46 H 3.350396 3.701920 4.812322 5.528509 5.299701 47 H 4.010668 4.736856 5.666151 6.000050 5.444445 48 H 2.669735 3.181400 3.947199 4.292492 3.923315 31 32 33 34 35 31 C 0.000000 32 H 6.411551 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.880995 4.865385 0.000000 35 H 2.792149 7.124609 4.746490 3.537610 0.000000 36 H 7.798888 8.815357 8.533850 5.318135 5.198803 37 H 9.084050 8.440400 9.244484 5.702684 6.800873 38 H 11.008029 9.191780 10.887727 7.081063 8.937801 39 H 9.484273 7.399812 9.493919 5.053148 8.091923 40 H 7.156008 6.464146 7.559672 2.810580 5.629114 41 H 3.371464 5.128767 4.055757 3.180203 4.515089 42 H 3.388367 7.825382 4.616159 6.935454 6.025879 43 H 2.133801 7.914564 3.969330 6.558044 4.529359 44 H 2.787699 5.163008 2.714198 3.617899 2.592947 45 H 4.094691 4.590167 3.807013 2.510077 3.091212 46 H 4.293679 7.291115 6.156098 2.657913 3.062331 47 H 4.447390 8.528196 6.766038 3.933997 2.517888 48 H 3.119814 7.773034 5.643907 3.751431 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877831 10.191189 7.486492 5.567689 42 H 11.068915 12.228520 13.944785 11.703258 9.590503 43 H 9.643813 11.082717 13.086139 11.599307 9.274010 44 H 5.966011 7.004340 8.971549 8.267229 6.075387 45 H 4.824995 5.459925 7.269923 6.604358 4.538184 46 H 5.807185 6.867851 8.445881 6.358149 4.011366 47 H 5.388582 6.974382 8.872166 7.525497 5.128724 48 H 6.710516 8.108407 9.923099 8.076578 5.683631 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945760 4.491570 0.000000 45 H 4.550932 7.164020 6.059295 1.779292 0.000000 46 H 3.530796 6.493094 6.136209 4.755741 4.369448 47 H 4.902370 6.922399 6.029078 4.927153 4.844574 48 H 3.520050 5.196622 4.635344 4.446888 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218345712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000008 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2906. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2391 72. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000253 -0.000004268 -0.000002167 2 9 -0.000001187 -0.000001833 -0.000000606 3 9 0.000002050 0.000004363 0.000001473 4 8 0.000000746 0.000001255 0.000000341 5 7 -0.000003089 0.000001338 0.000001245 6 7 -0.000002804 0.000001897 0.000001881 7 7 -0.000004168 0.000003085 0.000002915 8 7 0.000000639 -0.000001358 -0.000001072 9 7 0.000001134 0.000001574 0.000000320 10 6 -0.000003581 0.000003386 0.000002817 11 6 -0.000003656 0.000001691 0.000002075 12 6 -0.000002006 -0.000000611 0.000000382 13 6 -0.000000235 0.000000208 0.000000028 14 6 0.000001104 -0.000001556 -0.000000931 15 6 0.000002857 -0.000001151 -0.000001407 16 6 0.000000434 -0.000002236 -0.000001329 17 6 -0.000000089 -0.000003860 -0.000001868 18 6 0.000000453 -0.000002299 -0.000001135 19 6 0.000001091 0.000000927 0.000000129 20 6 0.000000641 -0.000001450 -0.000000860 21 6 -0.000000119 -0.000002235 -0.000001071 22 6 0.000000208 -0.000001532 -0.000000827 23 6 0.000000866 0.000000121 -0.000000186 24 6 0.000001539 0.000000914 0.000000096 25 6 0.000001511 0.000000103 -0.000000362 26 6 0.000000319 0.000000618 0.000000170 27 6 0.000001052 0.000002224 0.000000822 28 6 0.000001021 0.000002823 0.000001179 29 6 0.000000707 0.000001868 0.000000608 30 6 -0.000000244 0.000000240 0.000000288 31 6 -0.000000377 -0.000000298 0.000000017 32 1 -0.000004047 0.000004223 0.000003352 33 1 -0.000003448 0.000001331 0.000001771 34 1 0.000000667 0.000000869 0.000000192 35 1 0.000000352 -0.000002478 -0.000001332 36 1 -0.000000261 -0.000004887 -0.000002285 37 1 -0.000000918 -0.000003396 -0.000001423 38 1 -0.000000564 -0.000002059 -0.000000869 39 1 0.000002303 0.000002135 0.000000343 40 1 0.000002032 0.000000755 -0.000000303 41 1 0.000001501 0.000003085 0.000001018 42 1 0.000000726 0.000002361 0.000000944 43 1 -0.000000750 -0.000000539 -0.000000049 44 1 -0.000002600 -0.000001264 0.000000151 45 1 -0.000002158 -0.000000792 0.000000300 46 1 0.000003445 -0.000000187 -0.000001202 47 1 0.000003506 -0.000002297 -0.000002216 48 1 0.000003142 -0.000000809 -0.000001358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004887 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000376 RMS 0.000000081 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 2.59D-11 DEPred=-5.38D-12 R=-4.82D+00 Trust test=-4.82D+00 RLast= 4.95D-05 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 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00234 0.00273 0.00385 0.00493 0.00697 Eigenvalues --- 0.00960 0.00996 0.01158 0.01399 0.01618 Eigenvalues --- 0.01707 0.01821 0.01926 0.02091 0.02104 Eigenvalues --- 0.02152 0.02160 0.02188 0.02199 0.02205 Eigenvalues --- 0.02210 0.02216 0.02234 0.02236 0.02246 Eigenvalues --- 0.02256 0.02266 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02791 0.03286 0.03780 0.04553 Eigenvalues --- 0.04990 0.05076 0.05444 0.05572 0.05674 Eigenvalues --- 0.05814 0.05928 0.06592 0.07000 0.07905 Eigenvalues --- 0.08227 0.08427 0.08728 0.09630 0.12739 Eigenvalues --- 0.15264 0.15500 0.15859 0.15940 0.15976 Eigenvalues --- 0.15996 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16019 0.16041 0.16154 0.16842 0.17727 Eigenvalues --- 0.18949 0.20022 0.21858 0.22037 0.22163 Eigenvalues --- 0.22908 0.22946 0.23326 0.23870 0.24421 Eigenvalues --- 0.24658 0.24675 0.24902 0.24972 0.24992 Eigenvalues --- 0.25162 0.25660 0.25994 0.26684 0.27781 Eigenvalues --- 0.29268 0.29426 0.29583 0.30623 0.32074 Eigenvalues --- 0.33270 0.34069 0.34397 0.34587 0.34658 Eigenvalues --- 0.34709 0.34801 0.35021 0.35405 0.35491 Eigenvalues --- 0.35515 0.35540 0.35564 0.35626 0.35696 Eigenvalues --- 0.35808 0.35945 0.36308 0.36402 0.38353 Eigenvalues --- 0.39109 0.39644 0.40232 0.42554 0.42611 Eigenvalues --- 0.43203 0.43872 0.45809 0.46094 0.46527 Eigenvalues --- 0.46941 0.47100 0.47299 0.47780 0.47919 Eigenvalues --- 0.48136 0.49931 0.50582 0.50991 0.52988 Eigenvalues --- 0.53593 0.54387 0.54489 0.56969 0.60462 Eigenvalues --- 0.64702 0.70747 1.30132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.32990918D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33837902D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -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 0.000299 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-4.793650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963321 7.934066 6.651665 2 9 0 -2.033491 10.791863 2.892914 3 9 0 2.330469 9.570830 -0.073251 4 8 0 1.107553 8.410857 4.416141 5 7 0 1.139955 11.152664 5.064379 6 7 0 2.168729 10.875974 5.890094 7 7 0 2.738462 12.508613 4.434572 8 7 0 -0.478877 7.355800 6.488333 9 7 0 3.706977 4.241571 12.056693 10 6 0 3.100246 11.713602 5.476431 11 6 0 1.500013 12.121445 4.200870 12 6 0 -0.086715 10.387094 5.130326 13 6 0 -0.047044 9.169796 4.171175 14 6 0 -1.327756 8.298329 4.357742 15 6 0 -1.293568 7.068899 3.440077 16 6 0 -1.457874 7.852554 5.790815 17 6 0 -2.195251 7.250197 8.027616 18 6 0 -0.874465 7.014135 7.766733 19 6 0 2.936055 4.713910 11.333903 20 6 0 0.108865 6.431817 8.698285 21 6 0 -0.140682 6.388324 10.075668 22 6 0 0.780903 5.823552 10.943001 23 6 0 1.975843 5.299497 10.436786 24 6 0 2.241242 5.346881 9.064408 25 6 0 1.310533 5.910715 8.204363 26 6 0 0.048645 9.668729 2.734310 27 6 0 1.163758 9.371504 1.952167 28 6 0 1.248261 9.869674 0.660854 29 6 0 0.260993 10.664927 0.101218 30 6 0 -0.856139 10.968289 0.872947 31 6 0 -0.940068 10.468404 2.161378 32 1 0 4.072549 11.757466 5.945513 33 1 0 0.833688 12.504676 3.439951 34 1 0 1.010905 8.011571 5.298154 35 1 0 -2.196957 8.913790 4.110608 36 1 0 -2.752068 7.042186 8.928959 37 1 0 -1.053326 6.815368 10.477763 38 1 0 0.587779 5.792850 12.009302 39 1 0 3.170439 4.940908 8.680787 40 1 0 1.505545 5.945894 7.138809 41 1 0 1.961128 8.762131 2.357507 42 1 0 0.371507 11.034046 -0.911218 43 1 0 -1.661409 11.585824 0.492803 44 1 0 -0.929945 11.037467 4.890367 45 1 0 -0.180563 10.044691 6.162650 46 1 0 -0.400314 6.477145 3.649413 47 1 0 -2.176627 6.447422 3.604271 48 1 0 -1.273939 7.375062 2.391710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812462 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668716 4.225585 4.795383 0.000000 5 N 5.451213 3.862149 5.505884 2.817582 0.000000 6 N 5.964289 5.162249 6.106639 3.061933 1.347864 7 N 7.638868 5.300517 5.396063 4.410421 2.188717 8 N 2.556077 5.210604 7.473498 2.814940 4.366284 9 N 9.345679 12.642553 13.320334 9.083941 10.160968 10 C 7.241057 5.820603 5.998582 4.000395 2.080187 11 C 6.592563 3.995522 5.046128 3.737490 1.346784 12 C 4.075129 2.993290 5.795367 2.416991 1.447469 13 C 4.023000 2.865489 4.881449 1.403242 2.477609 14 C 2.840747 2.976826 5.885199 2.438606 3.838771 15 C 3.721678 3.835014 5.633540 2.918721 5.023696 16 C 1.736110 4.167577 7.189665 2.963587 4.262294 17 C 1.717803 6.239769 9.565120 5.029751 5.927362 18 C 2.540270 6.274447 8.847239 4.135903 5.337418 19 C 8.191178 11.527715 12.412879 8.053960 9.164632 20 C 3.985439 7.569809 9.577513 4.821901 6.046058 21 C 4.698979 8.635151 10.919500 6.138320 7.032211 22 C 6.073636 9.869591 11.738870 7.028567 7.942705 23 C 6.757473 10.156321 11.350371 6.832471 7.988807 24 C 6.293038 9.274077 10.067100 5.681512 7.135838 25 C 4.977012 7.951075 9.107997 4.543406 6.112824 26 C 5.237047 2.371050 3.619213 2.352038 2.970225 27 C 6.417499 3.622821 2.345904 2.645216 3.585939 28 C 7.574551 4.074607 1.341414 4.031145 4.587900 29 C 7.795008 3.615845 2.347386 4.941260 5.063934 30 C 6.858593 2.344686 3.605919 4.790696 4.646126 31 C 5.538871 1.354749 4.061480 3.675623 3.636223 32 H 8.038688 6.894525 6.636395 4.725460 3.121264 33 H 6.754469 3.384331 4.815641 4.217499 2.135533 34 H 4.199103 4.773211 5.746697 0.972994 3.152422 35 H 2.829160 2.244249 6.199513 3.356498 4.130038 36 H 2.454821 7.142147 10.642651 6.093887 6.854112 37 H 4.420248 8.619929 11.417817 6.630101 7.275118 38 H 6.774909 10.722393 12.778818 8.048616 8.790020 39 H 7.120347 9.737250 9.938556 5.872244 7.469081 40 H 4.915374 7.350906 8.113844 3.694233 5.616704 41 H 6.586021 4.512589 2.588241 2.256093 3.703529 42 H 8.827693 4.507116 2.584710 5.983615 6.025973 43 H 7.277492 2.555260 4.507296 5.756748 5.379086 44 H 4.107053 2.295202 6.117093 3.357881 2.080394 45 H 3.526700 3.831812 6.739161 2.716422 2.043911 46 H 4.207748 4.675078 5.557544 2.569198 5.122015 47 H 3.480749 4.404621 6.602557 3.911527 5.938934 48 H 4.616678 3.535909 4.887657 3.292825 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260232 0.000000 8 N 4.445147 6.412541 0.000000 9 N 9.187408 11.286219 7.630624 0.000000 10 C 1.319266 1.359559 5.729267 9.974930 0.000000 11 C 2.202693 1.318435 5.644454 11.343591 2.086657 12 C 2.429666 3.600909 3.344655 10.006703 3.469313 13 C 3.282586 4.356159 2.974270 10.028034 4.252067 14 C 4.606274 5.853762 2.479592 10.053838 5.702872 15 C 5.699465 6.843740 3.168265 10.355931 6.710112 16 C 4.722623 6.413074 1.300666 8.886851 5.981888 17 C 6.062968 8.056204 2.307917 7.753812 7.380570 18 C 5.262757 7.371963 1.381134 6.861521 6.567252 19 C 8.258020 10.411399 6.490061 1.157518 9.128671 20 C 5.646194 7.875372 2.466388 5.387253 6.872114 21 C 6.556784 8.807348 3.730865 4.830889 7.746947 22 C 7.279073 9.533192 4.876361 3.507831 8.363937 23 C 7.197688 9.411670 5.083730 2.596176 8.185973 24 C 6.375923 8.542425 4.250995 3.510536 7.358437 25 C 5.544920 7.731919 2.869672 4.834194 6.657190 26 C 3.988880 4.265085 4.440789 11.390534 4.583994 27 C 4.333666 4.299242 5.228586 11.614027 4.653584 28 C 5.404151 4.840005 6.577392 12.945500 5.479024 29 C 6.098776 5.321183 7.231387 14.002417 6.168791 30 C 5.859190 5.289511 6.687672 13.825590 6.115598 31 C 4.871760 4.781364 5.350097 12.581166 5.372544 32 H 2.098721 2.151035 6.354903 9.693753 1.080432 33 H 3.230821 2.148825 6.125878 12.279370 3.148068 34 H 3.145751 4.894243 2.016436 8.195094 4.254663 35 H 5.106461 6.114414 3.321553 10.946522 6.145305 36 H 6.938795 8.956967 3.349986 7.703599 8.245706 37 H 6.922201 9.127479 4.066646 5.637192 8.139913 38 H 8.110626 10.349080 5.836237 3.483979 9.167671 39 H 6.634485 8.688331 4.894493 3.489081 7.492810 40 H 5.128820 7.204323 2.519699 5.651248 6.210719 41 H 4.121965 4.353685 4.999511 10.842401 4.442573 42 H 7.036536 6.029452 8.306986 15.014320 6.979246 43 H 6.656169 5.978959 7.432218 14.713299 6.893927 44 H 3.259957 3.978597 4.038766 10.910613 4.128326 45 H 2.506888 4.192597 2.724921 9.139415 3.744311 46 H 5.565099 6.844487 2.972823 9.620291 6.558384 47 H 6.612048 7.847645 3.467755 10.532142 7.686548 48 H 6.028850 6.828323 4.173106 11.315484 6.889987 11 12 13 14 15 11 C 0.000000 12 C 2.527760 0.000000 13 C 3.332642 1.550277 0.000000 14 C 4.757847 2.549511 1.560283 0.000000 15 C 5.823326 3.914569 2.549920 1.534527 0.000000 16 C 5.431432 2.956385 2.519683 1.506435 2.483361 17 C 7.213045 4.762387 4.813708 3.913962 4.678826 18 C 6.666194 4.352935 4.273118 3.670947 4.347253 19 C 10.383350 8.933450 8.947540 8.927204 9.260032 20 C 7.384707 5.330365 5.292972 4.938427 5.479183 21 C 8.371010 6.359990 6.527510 6.144261 6.769299 22 C 9.254021 7.440824 7.598715 7.344155 7.883413 23 C 9.254839 7.635202 7.637354 7.540659 7.922991 24 C 8.372463 6.804419 6.617753 6.603143 6.862458 25 C 7.391686 5.607135 5.360152 5.240015 5.551681 26 C 3.205165 2.505047 1.524031 2.531404 3.009777 27 C 3.568181 3.563117 2.535887 3.625760 3.681618 28 C 4.203043 4.693194 3.806573 4.771998 4.693539 29 C 4.523689 5.048764 4.346821 5.122782 5.147431 30 C 4.237487 4.365212 3.842853 4.415303 4.689001 31 C 3.584141 3.090222 2.554048 3.111839 3.649201 32 H 3.129568 4.454428 5.178355 6.606810 7.553481 33 H 1.081597 2.861584 3.525876 4.817420 5.837198 34 H 4.281860 2.622221 1.931533 2.536915 3.106715 35 H 4.895384 2.768315 2.165949 1.093334 2.160867 36 H 8.138421 5.720326 5.872001 4.950009 5.679416 37 H 8.606590 6.502818 6.806540 6.303106 7.046348 38 H 10.092319 8.299538 8.558212 8.276054 8.865630 39 H 8.626708 7.271572 6.969382 7.084825 7.205606 40 H 6.838783 5.127724 4.648755 4.614745 4.772504 41 H 3.859483 3.810865 2.736482 3.877216 3.825184 42 H 5.346907 6.093339 5.429672 6.175240 6.117894 43 H 4.902167 5.042146 4.687621 5.084948 5.405954 44 H 2.748657 1.091606 2.187452 2.818656 4.240883 45 H 3.314487 1.091668 2.179276 2.761074 4.184080 46 H 5.981094 4.192750 2.765394 2.163005 1.091741 47 H 6.787353 4.713554 3.502545 2.171211 1.092239 48 H 5.787575 4.240502 2.809419 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595350 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026318 2.502250 3.721980 1.400482 22 C 5.972771 4.403667 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538797 4.937613 3.764482 2.456426 2.420365 25 C 4.154519 3.757123 2.486618 3.724069 1.399826 26 C 3.861387 6.237263 5.764051 10.336362 6.786031 27 C 4.890335 7.259060 6.597024 10.623145 7.434021 28 C 6.140720 8.543337 7.946923 11.972658 8.815746 29 C 6.575367 8.973365 8.566076 12.990141 9.583940 30 C 5.852804 8.173537 7.947324 12.764388 9.096522 31 C 4.503732 6.807722 6.584549 11.501033 7.754060 32 H 6.771842 7.995995 7.091473 8.940809 7.186869 33 H 5.693861 7.604649 7.196171 11.288510 8.065671 34 H 2.522473 4.278912 3.262420 7.142202 3.856189 35 H 2.120274 4.255643 4.327231 9.806264 5.702963 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737936 2.724185 4.589582 2.159709 38 H 6.862701 5.071779 4.650708 2.671082 3.405947 39 H 6.184731 5.877932 4.636271 2.673105 3.405342 40 H 3.772836 4.023317 2.683258 4.600322 2.149140 41 H 4.929960 7.191075 6.352622 9.895164 7.004762 42 H 7.641059 10.040344 9.644635 14.016563 10.657957 43 H 6.484416 8.709537 8.627264 13.634124 9.850258 44 H 3.351594 5.078065 4.946086 9.821024 6.065590 45 H 2.564225 3.917431 3.498408 8.054341 4.423355 46 H 2.756046 4.794588 4.179175 8.561061 5.074685 47 H 2.696661 4.495640 4.398055 9.428245 5.583251 48 H 3.437404 5.712078 5.401918 10.235654 6.524932 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399560 0.000000 24 C 2.789411 2.426709 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043161 9.094185 9.062694 7.972201 6.755480 27 C 8.751697 9.673140 9.446136 8.242726 7.147626 28 C 10.133493 11.059479 10.815949 9.594862 8.519493 29 C 10.860033 11.885010 11.770833 10.608570 9.453307 30 C 10.304272 11.426032 11.472678 10.406441 9.166416 31 C 8.939914 10.082326 10.183443 9.165290 7.896543 32 H 7.977292 8.427406 8.140828 7.360489 6.849499 33 H 9.076998 10.046689 10.108156 9.211392 8.149069 34 H 5.175493 6.058435 5.889991 4.774827 3.598531 35 H 6.796189 8.068384 8.396184 7.547224 6.170881 36 H 2.926058 4.245388 5.259625 5.274993 4.279018 37 H 1.084881 2.136479 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154745 3.406645 3.874768 39 H 3.873529 3.406839 2.153875 1.084152 2.150989 40 H 3.395725 3.874526 3.393474 2.146625 1.083824 41 H 8.344014 9.150895 8.790040 7.531594 6.537551 42 H 11.939713 12.955284 12.815466 11.634125 10.498767 43 H 11.007176 12.180940 12.313826 11.297234 10.025341 44 H 7.008910 8.169841 8.492978 7.737042 6.502761 45 H 5.355588 6.449356 6.740564 6.029490 4.845794 46 H 6.432111 7.417472 7.287072 6.130048 4.898511 47 H 6.784361 7.936823 8.077376 7.109279 5.797343 48 H 7.829504 8.930517 8.921452 7.809924 6.527690 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403888 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720080 2.392787 1.384552 32 H 5.555758 5.486410 6.282355 7.062392 7.116578 33 H 3.026023 3.484138 3.852076 3.854841 3.435915 34 H 3.200845 3.615025 5.001343 5.883094 5.640078 35 H 2.739864 4.020295 4.968304 5.018286 4.062167 36 H 7.288100 8.332769 9.610353 10.006587 9.160140 37 H 8.325688 9.172518 10.535549 11.145368 10.466046 38 H 10.066706 10.690392 12.076589 12.870368 12.364807 39 H 8.213311 8.302486 9.607644 10.716261 10.653873 40 H 5.948249 6.225181 7.578004 8.564220 8.370366 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167262 1.083660 44 H 2.734897 3.973920 4.898684 4.949047 4.018693 45 H 3.456501 4.470855 5.686997 6.109060 5.412060 46 H 3.350401 3.701929 4.812332 5.528520 5.299709 47 H 4.010671 4.736863 5.666160 6.000059 5.444452 48 H 2.669740 3.181406 3.947207 4.292503 3.923325 31 32 33 34 35 31 C 0.000000 32 H 6.411527 0.000000 33 H 2.987869 4.162497 0.000000 34 H 4.436404 4.881031 4.865420 0.000000 35 H 2.792148 7.124610 4.746477 3.537604 0.000000 36 H 7.798876 8.815340 8.533794 5.318122 5.198804 37 H 9.084039 8.440392 9.244449 5.702658 6.800878 38 H 11.008030 9.191834 10.887738 7.081050 8.937807 39 H 9.484312 7.400067 9.494069 5.053194 8.091926 40 H 7.156042 6.464351 7.559799 2.810641 5.629114 41 H 3.371465 5.128734 4.055792 3.180199 4.515089 42 H 3.388367 7.825331 4.616172 6.935451 6.025880 43 H 2.133800 7.914529 3.969317 6.558044 4.529358 44 H 2.787707 5.163011 2.714187 3.617905 2.592941 45 H 4.094698 4.590175 3.807009 2.510085 3.091223 46 H 4.293686 7.291116 6.156116 2.657885 3.062331 47 H 4.447394 8.528199 6.766042 3.933975 2.517889 48 H 3.119822 7.773025 5.643921 3.751409 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309971 0.000000 38 H 4.712105 2.466653 0.000000 39 H 6.289122 4.958116 4.298250 0.000000 40 H 4.746975 4.295628 4.958571 2.481847 0.000000 41 H 8.267793 8.877802 10.191166 7.486524 5.567727 42 H 11.068910 12.228503 13.944775 11.703287 9.590530 43 H 9.643801 11.082709 13.086143 11.599342 9.274039 44 H 5.965956 7.004309 8.971551 8.267313 6.075460 45 H 4.824950 5.459894 7.269927 6.604455 4.538280 46 H 5.807205 6.867837 8.445847 6.358068 4.011285 47 H 5.388616 6.974388 8.872145 7.525404 5.128633 48 H 6.710536 8.108402 9.923077 8.076515 5.683573 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957130 2.531499 0.000000 44 H 4.466636 5.945770 4.491581 0.000000 45 H 4.550924 7.164023 6.059303 1.779293 0.000000 46 H 3.530806 6.493105 6.136216 4.755735 4.369444 47 H 4.902378 6.922409 6.029084 4.927146 4.844577 48 H 3.520055 5.196633 4.635353 4.446889 4.747882 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367504 0.0722972 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1209523064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000036 0.000024 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2768 371. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000449 -0.000004346 -0.000002039 2 9 -0.000001108 -0.000001927 -0.000000420 3 9 0.000001779 0.000004358 0.000001699 4 8 0.000000671 0.000001456 0.000000602 5 7 -0.000002168 0.000000478 0.000001717 6 7 -0.000003505 0.000002038 0.000002149 7 7 -0.000004156 0.000003545 0.000002563 8 7 0.000001075 -0.000001263 -0.000000890 9 7 0.000001466 0.000001450 0.000000633 10 6 -0.000004269 0.000002907 0.000002574 11 6 -0.000002799 0.000002435 0.000001712 12 6 -0.000002147 0.000000225 0.000000616 13 6 0.000000624 -0.000000569 -0.000000143 14 6 0.000000166 -0.000001580 -0.000001186 15 6 0.000002949 -0.000001263 -0.000001707 16 6 0.000000991 -0.000002066 -0.000001272 17 6 0.000000105 -0.000003877 -0.000002085 18 6 0.000000346 -0.000002235 -0.000001248 19 6 0.000000666 0.000001138 -0.000000268 20 6 0.000000458 -0.000001428 -0.000001034 21 6 -0.000000261 -0.000002189 -0.000000690 22 6 -0.000000283 -0.000001412 -0.000000481 23 6 0.000001148 0.000000007 -0.000000241 24 6 0.000001935 0.000000842 -0.000000147 25 6 0.000001611 0.000000107 -0.000000502 26 6 0.000000041 0.000000817 0.000000398 27 6 0.000000819 0.000002413 0.000000793 28 6 0.000001807 0.000002718 0.000000632 29 6 0.000000181 0.000001871 0.000001074 30 6 -0.000000257 0.000000377 0.000000001 31 6 -0.000000255 -0.000000390 -0.000000010 32 1 -0.000004180 0.000004158 0.000003308 33 1 -0.000003631 0.000001227 0.000001763 34 1 0.000000812 0.000000783 0.000000254 35 1 0.000000324 -0.000002567 -0.000001262 36 1 -0.000000285 -0.000004877 -0.000002341 37 1 -0.000000849 -0.000003541 -0.000001443 38 1 -0.000000641 -0.000002086 -0.000000863 39 1 0.000002348 0.000002204 0.000000275 40 1 0.000002085 0.000000770 -0.000000215 41 1 0.000001540 0.000002936 0.000001030 42 1 0.000000773 0.000002384 0.000000849 43 1 -0.000000659 -0.000000527 -0.000000040 44 1 -0.000002615 -0.000001341 0.000000334 45 1 -0.000002258 -0.000001029 0.000000110 46 1 0.000003432 -0.000000255 -0.000001095 47 1 0.000003564 -0.000002185 -0.000002196 48 1 0.000003055 -0.000000691 -0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004877 RMS 0.000001866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000701 RMS 0.000000145 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 2.00D-11 DEPred=-4.79D-11 R=-4.17D-01 Trust test=-4.17D-01 RLast= 1.55D-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 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00234 0.00273 0.00385 0.00493 0.00697 Eigenvalues --- 0.00960 0.00996 0.01158 0.01399 0.01618 Eigenvalues --- 0.01707 0.01821 0.01926 0.02091 0.02104 Eigenvalues --- 0.02152 0.02160 0.02188 0.02199 0.02205 Eigenvalues --- 0.02210 0.02216 0.02234 0.02236 0.02246 Eigenvalues --- 0.02256 0.02266 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02791 0.03286 0.03780 0.04553 Eigenvalues --- 0.04990 0.05076 0.05444 0.05572 0.05674 Eigenvalues --- 0.05814 0.05928 0.06592 0.07000 0.07905 Eigenvalues --- 0.08227 0.08427 0.08728 0.09630 0.12739 Eigenvalues --- 0.15264 0.15500 0.15859 0.15940 0.15976 Eigenvalues --- 0.15996 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16019 0.16041 0.16154 0.16842 0.17727 Eigenvalues --- 0.18949 0.20022 0.21858 0.22037 0.22163 Eigenvalues --- 0.22908 0.22946 0.23326 0.23870 0.24421 Eigenvalues --- 0.24658 0.24675 0.24902 0.24972 0.24992 Eigenvalues --- 0.25162 0.25660 0.25994 0.26684 0.27781 Eigenvalues --- 0.29268 0.29426 0.29583 0.30623 0.32074 Eigenvalues --- 0.33270 0.34069 0.34397 0.34587 0.34658 Eigenvalues --- 0.34709 0.34801 0.35021 0.35405 0.35491 Eigenvalues --- 0.35515 0.35540 0.35564 0.35626 0.35696 Eigenvalues --- 0.35808 0.35945 0.36308 0.36402 0.38353 Eigenvalues --- 0.39109 0.39644 0.40232 0.42554 0.42611 Eigenvalues --- 0.43203 0.43872 0.45809 0.46094 0.46527 Eigenvalues --- 0.46941 0.47100 0.47299 0.47780 0.47919 Eigenvalues --- 0.48136 0.49931 0.50582 0.50991 0.52988 Eigenvalues --- 0.53593 0.54387 0.54489 0.56969 0.60462 Eigenvalues --- 0.64702 0.70747 1.30132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-2.43283421D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45717 0.54283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 -0.00000 0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 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-0.00032 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13493 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D100 0.00387 -0.00000 0.00000 -0.00000 0.00000 0.00387 D101 -3.10764 -0.00000 -0.00000 0.00000 -0.00000 -3.10764 D102 0.02451 0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 -0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 0.00000 0.00000 -0.00000 0.00000 3.10529 D107 -3.12983 0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D110 0.00205 0.00000 -0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 -0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13848 -0.00000 -0.00000 0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.958358D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963337 7.934022 6.651647 2 9 0 -2.033487 10.791879 2.892931 3 9 0 2.330448 9.570827 -0.073265 4 8 0 1.107545 8.410842 4.416129 5 7 0 1.139974 11.152638 5.064386 6 7 0 2.168737 10.875937 5.890109 7 7 0 2.738501 12.508569 4.434590 8 7 0 -0.478879 7.355807 6.488330 9 7 0 3.706996 4.241641 12.056709 10 6 0 3.100268 11.713553 5.476452 11 6 0 1.500050 12.121415 4.200880 12 6 0 -0.086706 10.387083 5.130328 13 6 0 -0.047047 9.169789 4.171171 14 6 0 -1.327765 8.298330 4.357737 15 6 0 -1.293591 7.068907 3.440062 16 6 0 -1.457881 7.852547 5.790808 17 6 0 -2.195264 7.250159 8.027598 18 6 0 -0.874471 7.014125 7.766725 19 6 0 2.936070 4.713965 11.333914 20 6 0 0.108863 6.431822 8.698281 21 6 0 -0.140697 6.388310 10.075662 22 6 0 0.780893 5.823553 10.942999 23 6 0 1.975852 5.299534 10.436792 24 6 0 2.241265 5.346938 9.064417 25 6 0 1.310550 5.910756 8.204368 26 6 0 0.048639 9.668730 2.734309 27 6 0 1.163745 9.371499 1.952157 28 6 0 1.248246 9.869676 0.660847 29 6 0 0.260981 10.664941 0.101222 30 6 0 -0.856144 10.968308 0.872958 31 6 0 -0.940070 10.468417 2.161387 32 1 0 4.072567 11.757406 5.945542 33 1 0 0.833733 12.504652 3.439957 34 1 0 1.010902 8.011561 5.298145 35 1 0 -2.196963 8.913800 4.110611 36 1 0 -2.752084 7.042132 8.928936 37 1 0 -1.053357 6.815325 10.477751 38 1 0 0.587758 5.792837 12.009298 39 1 0 3.170477 4.940993 8.680802 40 1 0 1.505573 5.945949 7.138816 41 1 0 1.961112 8.762116 2.357490 42 1 0 0.371493 11.034065 -0.911214 43 1 0 -1.661411 11.585853 0.492822 44 1 0 -0.929929 11.037467 4.890373 45 1 0 -0.180559 10.044675 6.162650 46 1 0 -0.400340 6.477144 3.649390 47 1 0 -2.176653 6.447435 3.604255 48 1 0 -1.273965 7.375079 2.391698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812475 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668723 4.225583 4.795385 0.000000 5 N 5.451243 3.862152 5.505890 2.817576 0.000000 6 N 5.964310 5.162251 6.106661 3.061934 1.347864 7 N 7.638899 5.300529 5.396073 4.410411 2.188717 8 N 2.556078 5.210594 7.473498 2.814935 4.366260 9 N 9.345679 12.642531 13.320337 9.083933 10.160908 10 C 7.241080 5.820610 5.998605 4.000391 2.080186 11 C 6.592598 3.995533 5.046125 3.737479 1.346784 12 C 4.075159 2.993286 5.795368 2.416991 1.447469 13 C 4.023012 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885197 2.438607 3.838771 15 C 3.721660 3.835012 5.633536 2.918724 5.023696 16 C 1.736111 4.167576 7.189664 2.963587 4.262293 17 C 1.717803 6.239772 9.565122 5.029755 5.927375 18 C 2.540270 6.274441 8.847241 4.135903 5.337407 19 C 8.191179 11.527695 12.412882 8.053953 9.164576 20 C 3.985440 7.569799 9.577516 4.821899 6.046030 21 C 4.698979 8.635143 10.919510 6.138327 7.032199 22 C 6.073635 9.869580 11.738879 7.028570 7.942681 23 C 6.757473 10.156303 11.350374 6.832465 7.988758 24 C 6.293040 9.274057 10.067096 5.681497 7.135772 25 C 4.977013 7.951057 9.107992 4.543390 6.112766 26 C 5.237055 2.371049 3.619214 2.352039 2.970228 27 C 6.417503 3.622820 2.345904 2.645218 3.585943 28 C 7.574554 4.074608 1.341414 4.031147 4.587905 29 C 7.795012 3.615845 2.347386 4.941261 5.063939 30 C 6.858600 2.344686 3.605920 4.790696 4.646131 31 C 5.538881 1.354749 4.061480 3.675623 3.636227 32 H 8.038706 6.894532 6.636426 4.725457 3.121263 33 H 6.754507 3.384344 4.815622 4.217484 2.135532 34 H 4.199114 4.773209 5.746700 0.972994 3.152406 35 H 2.829161 2.244249 6.199513 3.356499 4.130040 36 H 2.454820 7.142152 10.642653 6.093893 6.854131 37 H 4.420247 8.619926 11.417831 6.630115 7.275129 38 H 6.774908 10.722383 12.778831 8.048623 8.790006 39 H 7.120349 9.737225 9.938546 5.872220 7.468998 40 H 4.915377 7.350886 8.113832 3.694204 5.616630 41 H 6.586024 4.512588 2.588241 2.256095 3.703532 42 H 8.827696 4.507116 2.584710 5.983616 6.025978 43 H 7.277500 2.555261 4.507296 5.756748 5.379092 44 H 4.107092 2.295197 6.117090 3.357882 2.080395 45 H 3.526731 3.831804 6.739163 2.716423 2.043910 46 H 4.207730 4.675076 5.557539 2.569202 5.122014 47 H 3.480719 4.404619 6.602552 3.911530 5.938933 48 H 4.616661 3.535906 4.887652 3.292828 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445116 6.412514 0.000000 9 N 9.187332 11.286132 7.630624 0.000000 10 C 1.319266 1.359559 5.729235 9.974836 0.000000 11 C 2.202693 1.318435 5.644432 11.343523 2.086656 12 C 2.429665 3.600910 3.344638 10.006667 3.469312 13 C 3.282589 4.356159 2.974263 10.028020 4.252068 14 C 4.606273 5.853763 2.479594 10.053841 5.702871 15 C 5.699467 6.843739 3.168281 10.355960 6.710112 16 C 4.722617 6.413072 1.300666 8.886851 5.981881 17 C 6.062972 8.056216 2.307917 7.753812 7.380575 18 C 5.262736 7.371947 1.381134 6.861521 6.567231 19 C 8.257948 10.411319 6.490061 1.157518 9.128584 20 C 5.646155 7.875335 2.466388 5.387253 6.872071 21 C 6.556762 8.807329 3.730867 4.830888 7.746922 22 C 7.279038 9.533156 4.876362 3.507831 8.363895 23 C 7.197624 9.411601 5.083731 2.596176 8.185897 24 C 6.375839 8.542336 4.250995 3.510536 7.358340 25 C 5.544844 7.731843 2.869672 4.834194 6.657106 26 C 3.988890 4.265091 4.440784 11.390523 4.584003 27 C 4.333683 4.299248 5.228584 11.614023 4.653599 28 C 5.404170 4.840016 6.577390 12.945498 5.479044 29 C 6.098793 5.321198 7.231384 14.002409 6.168812 30 C 5.859202 5.289527 6.687668 13.825577 6.115614 31 C 4.871768 4.781376 5.350091 12.581151 5.372555 32 H 2.098721 2.151035 6.354869 9.693644 1.080432 33 H 3.230820 2.148826 6.125859 12.279309 3.148068 34 H 3.145736 4.894222 2.016433 8.195084 4.254643 35 H 5.106460 6.114420 3.321551 10.946518 6.145306 36 H 6.938804 8.956986 3.349986 7.703599 8.245716 37 H 6.922204 9.127486 4.066648 5.637191 8.139915 38 H 8.110602 10.349056 5.836238 3.483978 9.167642 39 H 6.634380 8.688217 4.894493 3.489082 7.492686 40 H 5.128726 7.204230 2.519699 5.651248 6.210616 41 H 4.121983 4.353687 4.999510 10.842401 4.442587 42 H 7.036554 6.029470 8.306983 15.014314 6.979269 43 H 6.656179 5.978977 7.432213 14.713284 6.893943 44 H 3.259954 3.978600 4.038754 10.910578 4.128325 45 H 2.506883 4.192597 2.724899 9.139378 3.744308 46 H 5.565102 6.844483 2.972843 9.620327 6.558383 47 H 6.612047 7.847645 3.467775 10.532181 7.686547 48 H 6.028854 6.828324 4.173119 11.315513 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332640 1.550278 0.000000 14 C 4.757848 2.549512 1.560284 0.000000 15 C 5.823324 3.914570 2.549920 1.534528 0.000000 16 C 5.431433 2.956388 2.519683 1.506435 2.483362 17 C 7.213061 4.762403 4.813714 3.913962 4.678819 18 C 6.666185 4.352931 4.273117 3.670948 4.347260 19 C 10.383287 8.933417 8.947528 8.927207 9.260059 20 C 7.384679 5.330349 5.292967 4.938428 5.479199 21 C 8.370998 6.359987 6.527512 6.144263 6.769310 22 C 9.253996 7.440812 7.598713 7.344157 7.883429 23 C 9.254785 7.635173 7.637343 7.540662 7.923015 24 C 8.372391 6.804379 6.617735 6.603145 6.862489 25 C 7.391625 5.607098 5.360135 5.240018 5.551709 26 C 3.205166 2.505047 1.524031 2.531403 3.009775 27 C 3.568178 3.563118 2.535887 3.625759 3.681615 28 C 4.203043 4.693194 3.806573 4.771997 4.693536 29 C 4.523694 5.048763 4.346820 5.122781 5.147427 30 C 4.237496 4.365210 3.842853 4.415302 4.688999 31 C 3.584149 3.090220 2.554047 3.111838 3.649199 32 H 3.129567 4.454426 5.178356 6.606808 7.553482 33 H 1.081597 2.861584 3.525871 4.817421 5.837194 34 H 4.281841 2.622215 1.931533 2.536921 3.106727 35 H 4.895391 2.768315 2.165949 1.093334 2.160867 36 H 8.138444 5.720346 5.872008 4.950008 5.679406 37 H 8.606601 6.502830 6.806549 6.303108 7.046352 38 H 10.092303 8.299532 8.558214 8.276056 8.865643 39 H 8.626615 7.271520 6.969357 7.084828 7.205642 40 H 6.838705 5.127675 4.648730 4.614748 4.772539 41 H 3.859476 3.810867 2.736482 3.877215 3.825180 42 H 5.346912 6.093337 5.429672 6.175238 6.117890 43 H 4.902178 5.042143 4.687620 5.084948 5.405952 44 H 2.748662 1.091606 2.187454 2.818660 4.240886 45 H 3.314489 1.091668 2.179275 2.761071 4.184079 46 H 5.981089 4.192752 2.765395 2.163005 1.091741 47 H 6.787352 4.713555 3.502545 2.171211 1.092239 48 H 5.787574 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026317 2.502250 3.721979 1.400483 22 C 5.972772 4.403667 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791083 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486618 3.724069 1.399826 26 C 3.861387 6.237267 5.764050 10.336352 6.786027 27 C 4.890335 7.259064 6.597025 10.623141 7.434021 28 C 6.140719 8.543340 7.946924 11.972656 8.815746 29 C 6.575366 8.973367 8.566075 12.990135 9.583938 30 C 5.852803 8.173539 7.947322 12.764376 9.096517 31 C 4.503732 6.807725 6.584546 11.501019 7.754053 32 H 6.771833 7.995995 7.091446 8.940707 7.186819 33 H 5.693864 7.604668 7.196164 11.288454 8.065648 34 H 2.522477 4.278919 3.262422 7.142193 3.856186 35 H 2.120273 4.255642 4.327230 9.806261 5.702960 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817355 2.737934 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184732 5.877933 4.636271 2.673106 3.405342 40 H 3.772837 4.023319 2.683259 4.600322 2.149140 41 H 4.929959 7.191078 6.352623 9.895164 7.004765 42 H 7.641057 10.040346 9.644634 14.016558 10.657955 43 H 6.484416 8.709540 8.627261 13.634110 9.850252 44 H 3.351602 5.078086 4.946086 9.820991 6.065577 45 H 2.564224 3.917447 3.498401 8.054305 4.423336 46 H 2.756047 4.794581 4.179186 8.561095 5.074706 47 H 2.696661 4.495628 4.398064 9.428281 5.583272 48 H 3.437404 5.712072 5.401925 10.235680 6.524947 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043163 9.094184 9.062686 7.972187 6.755467 27 C 8.751703 9.673145 9.446134 8.242717 7.147617 28 C 10.133500 11.059484 10.815947 9.594855 8.519486 29 C 10.860035 11.885011 11.770828 10.608560 9.453298 30 C 10.304271 11.426028 11.472669 10.406428 9.166404 31 C 8.939911 10.082321 10.183432 9.165275 7.896530 32 H 7.977260 8.427355 8.140740 7.360377 6.849405 33 H 9.076990 10.046668 10.108109 9.211329 8.149015 34 H 5.175499 6.058438 5.889984 4.774810 3.598514 35 H 6.796187 8.068381 8.396182 7.547222 6.170880 36 H 2.926056 4.245387 5.259626 5.274995 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344024 9.150904 8.790041 7.531587 6.537543 42 H 11.939716 12.955285 12.815461 11.634117 10.498759 43 H 11.007172 12.180934 12.313814 11.297220 10.025329 44 H 7.008907 8.169829 8.492951 7.737005 6.502729 45 H 5.355582 6.449342 6.740532 6.029446 4.845751 46 H 6.432128 7.417495 7.287104 6.130086 4.898547 47 H 6.784373 7.936843 8.077409 7.109322 5.797383 48 H 7.829515 8.930533 8.921476 7.809953 6.527717 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555770 5.486430 6.282381 7.062417 7.116598 33 H 3.026015 3.484121 3.852061 3.854832 3.435916 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062167 36 H 7.288105 8.332773 9.610356 10.006590 9.160143 37 H 8.325696 9.172530 10.535561 11.145375 10.466050 38 H 10.066709 10.690401 12.076598 12.870371 12.364806 39 H 8.213291 8.302470 9.607631 10.716246 10.653855 40 H 5.948230 6.225164 7.577990 8.564206 8.370351 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734895 3.973919 4.898681 4.949041 4.018687 45 H 3.456499 4.470857 5.686998 6.109058 5.412056 46 H 3.350400 3.701926 4.812328 5.528516 5.299706 47 H 4.010670 4.736859 5.666156 6.000055 5.444448 48 H 2.669738 3.181403 3.947203 4.292498 3.923321 31 32 33 34 35 31 C 0.000000 32 H 6.411540 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.881011 4.865401 0.000000 35 H 2.792148 7.124610 4.746485 3.537607 0.000000 36 H 7.798881 8.815345 8.533821 5.318129 5.198803 37 H 9.084042 8.440389 9.244463 5.702672 6.800875 38 H 11.008027 9.191796 10.887726 7.081057 8.937803 39 H 9.484291 7.399925 9.493986 5.053169 8.091924 40 H 7.156024 6.464239 7.559730 2.810609 5.629115 41 H 3.371464 5.128754 4.055773 3.180202 4.515089 42 H 3.388367 7.825360 4.616164 6.935453 6.025879 43 H 2.133800 7.914549 3.969324 6.558044 4.529358 44 H 2.787702 5.163009 2.714193 3.617902 2.592945 45 H 4.094694 4.590170 3.807011 2.510080 3.091218 46 H 4.293684 7.291116 6.156107 2.657900 3.062331 47 H 4.447392 8.528198 6.766040 3.933987 2.517888 48 H 3.119819 7.773030 5.643914 3.751421 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309966 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289124 4.958116 4.298251 0.000000 40 H 4.746977 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877818 10.191179 7.486509 5.567709 42 H 11.068912 12.228511 13.944779 11.703273 9.590518 43 H 9.643805 11.082710 13.086138 11.599324 9.274025 44 H 5.965982 7.004321 8.971545 8.267265 6.075420 45 H 4.824971 5.459906 7.269920 6.604400 4.538226 46 H 5.807195 6.867846 8.445867 6.358113 4.011330 47 H 5.388600 6.974387 8.872159 7.525456 5.128684 48 H 6.710527 8.108405 9.923090 8.076550 5.683605 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945764 4.491574 0.000000 45 H 4.550928 7.164021 6.059298 1.779292 0.000000 46 H 3.530801 6.493101 6.136214 4.755739 4.369446 47 H 4.902374 6.922404 6.029082 4.927150 4.844575 48 H 3.520052 5.196628 4.635350 4.446889 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367501 0.0722976 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215438986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000022 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3580 3414. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2201 1155. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000076 -0.000004259 -0.000002101 2 9 -0.000001199 -0.000001849 -0.000000510 3 9 0.000001941 0.000004357 0.000001563 4 8 0.000000714 0.000001311 0.000000432 5 7 -0.000002790 0.000001172 0.000001344 6 7 -0.000003014 0.000001954 0.000002004 7 7 -0.000004250 0.000003288 0.000002738 8 7 0.000000775 -0.000001385 -0.000000822 9 7 0.000001245 0.000001509 0.000000418 10 6 -0.000003785 0.000003136 0.000002808 11 6 -0.000003399 0.000001853 0.000001913 12 6 -0.000002077 -0.000000361 0.000000460 13 6 0.000000076 -0.000000022 0.000000045 14 6 0.000000872 -0.000001539 -0.000001072 15 6 0.000002906 -0.000001205 -0.000001519 16 6 0.000000643 -0.000002216 -0.000001253 17 6 0.000000120 -0.000003920 -0.000001945 18 6 0.000000434 -0.000002242 -0.000001258 19 6 0.000001064 0.000000954 0.000000107 20 6 0.000000580 -0.000001434 -0.000000944 21 6 -0.000000163 -0.000002223 -0.000001081 22 6 -0.000000045 -0.000001447 -0.000000688 23 6 0.000000911 0.000000109 -0.000000217 24 6 0.000001640 0.000000931 -0.000000134 25 6 0.000001443 0.000000162 -0.000000371 26 6 0.000000226 0.000000644 0.000000309 27 6 0.000001035 0.000002273 0.000000763 28 6 0.000001210 0.000002845 0.000000952 29 6 0.000000571 0.000001839 0.000000787 30 6 -0.000000202 0.000000281 0.000000146 31 6 -0.000000352 -0.000000301 -0.000000059 32 1 -0.000004054 0.000004212 0.000003353 33 1 -0.000003465 0.000001284 0.000001801 34 1 0.000000711 0.000000850 0.000000191 35 1 0.000000298 -0.000002482 -0.000001316 36 1 -0.000000271 -0.000004883 -0.000002335 37 1 -0.000000886 -0.000003455 -0.000001419 38 1 -0.000000584 -0.000002080 -0.000000841 39 1 0.000002355 0.000002138 0.000000326 40 1 0.000002058 0.000000749 -0.000000233 41 1 0.000001516 0.000003035 0.000001033 42 1 0.000000733 0.000002357 0.000000946 43 1 -0.000000725 -0.000000541 -0.000000037 44 1 -0.000002594 -0.000001294 0.000000212 45 1 -0.000002194 -0.000000864 0.000000215 46 1 0.000003437 -0.000000201 -0.000001162 47 1 0.000003492 -0.000002276 -0.000002202 48 1 0.000003115 -0.000000763 -0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004883 RMS 0.000001850 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 0.000000029 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= -2.68D-11 DEPred=-4.96D-11 R= 5.41D-01 Trust test= 5.41D-01 RLast= 8.40D-05 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= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00234 0.00273 0.00385 0.00493 0.00697 Eigenvalues --- 0.00960 0.00996 0.01158 0.01399 0.01618 Eigenvalues --- 0.01707 0.01821 0.01926 0.02091 0.02104 Eigenvalues --- 0.02152 0.02160 0.02188 0.02199 0.02205 Eigenvalues --- 0.02210 0.02216 0.02234 0.02236 0.02246 Eigenvalues --- 0.02256 0.02266 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02791 0.03286 0.03780 0.04553 Eigenvalues --- 0.04990 0.05076 0.05444 0.05572 0.05674 Eigenvalues --- 0.05814 0.05928 0.06592 0.07000 0.07905 Eigenvalues --- 0.08227 0.08427 0.08728 0.09630 0.12739 Eigenvalues --- 0.15264 0.15500 0.15859 0.15940 0.15976 Eigenvalues --- 0.15996 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16019 0.16041 0.16154 0.16842 0.17727 Eigenvalues --- 0.18949 0.20022 0.21858 0.22037 0.22163 Eigenvalues --- 0.22908 0.22946 0.23326 0.23870 0.24421 Eigenvalues --- 0.24658 0.24675 0.24902 0.24972 0.24992 Eigenvalues --- 0.25162 0.25660 0.25994 0.26684 0.27781 Eigenvalues --- 0.29268 0.29426 0.29583 0.30623 0.32074 Eigenvalues --- 0.33270 0.34069 0.34397 0.34587 0.34658 Eigenvalues --- 0.34709 0.34801 0.35021 0.35405 0.35491 Eigenvalues --- 0.35515 0.35540 0.35564 0.35626 0.35696 Eigenvalues --- 0.35808 0.35945 0.36308 0.36402 0.38353 Eigenvalues --- 0.39109 0.39644 0.40232 0.42554 0.42611 Eigenvalues --- 0.43203 0.43872 0.45809 0.46094 0.46527 Eigenvalues --- 0.46941 0.47100 0.47299 0.47780 0.47919 Eigenvalues --- 0.48136 0.49931 0.50582 0.50991 0.52988 Eigenvalues --- 0.53593 0.54387 0.54489 0.56969 0.60462 Eigenvalues --- 0.64702 0.70747 1.30132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-9.90413016D-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= 2.33837902D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 -0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 -0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 0.00000 0.00000 0.00000 0.00000 2.10562 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 -0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.457266D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963329 7.934043 6.651655 2 9 0 -2.033490 10.791872 2.892924 3 9 0 2.330454 9.570826 -0.073261 4 8 0 1.107549 8.410851 4.416135 5 7 0 1.139966 11.152649 5.064384 6 7 0 2.168730 10.875955 5.890109 7 7 0 2.738489 12.508584 4.434585 8 7 0 -0.478877 7.355805 6.488331 9 7 0 3.706988 4.241608 12.056701 10 6 0 3.100257 11.713574 5.476450 11 6 0 1.500039 12.121425 4.200874 12 6 0 -0.086711 10.387090 5.130326 13 6 0 -0.047045 9.169793 4.171172 14 6 0 -1.327761 8.298330 4.357739 15 6 0 -1.293580 7.068905 3.440068 16 6 0 -1.457877 7.852551 5.790811 17 6 0 -2.195257 7.250177 8.027606 18 6 0 -0.874467 7.014130 7.766728 19 6 0 2.936064 4.713940 11.333909 20 6 0 0.108864 6.431821 8.698282 21 6 0 -0.140691 6.388314 10.075664 22 6 0 0.780897 5.823550 10.943000 23 6 0 1.975849 5.299518 10.436789 24 6 0 2.241256 5.346916 9.064413 25 6 0 1.310544 5.910741 8.204366 26 6 0 0.048641 9.668730 2.734309 27 6 0 1.163750 9.371501 1.952160 28 6 0 1.248250 9.869674 0.660848 29 6 0 0.260984 10.664933 0.101219 30 6 0 -0.856144 10.968298 0.872952 31 6 0 -0.940070 10.468411 2.161383 32 1 0 4.072556 11.757432 5.945541 33 1 0 0.833722 12.504656 3.439948 34 1 0 1.010904 8.011567 5.298149 35 1 0 -2.196960 8.913796 4.110610 36 1 0 -2.752076 7.042158 8.928946 37 1 0 -1.053345 6.815340 10.477756 38 1 0 0.587765 5.792838 12.009299 39 1 0 3.170463 4.940961 8.680795 40 1 0 1.505564 5.945930 7.138813 41 1 0 1.961118 8.762122 2.357496 42 1 0 0.371496 11.034054 -0.911218 43 1 0 -1.661412 11.585839 0.492813 44 1 0 -0.929936 11.037469 4.890368 45 1 0 -0.180563 10.044684 6.162649 46 1 0 -0.400329 6.477145 3.649400 47 1 0 -2.176641 6.447430 3.604262 48 1 0 -1.273953 7.375072 2.391703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812468 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668720 4.225584 4.795385 0.000000 5 N 5.451228 3.862152 5.505890 2.817577 0.000000 6 N 5.964296 5.162251 6.106661 3.061935 1.347864 7 N 7.638885 5.300528 5.396072 4.410411 2.188717 8 N 2.556078 5.210598 7.473497 2.814937 4.366269 9 N 9.345679 12.642541 13.320337 9.083937 10.160934 10 C 7.241066 5.820610 5.998605 4.000392 2.080187 11 C 6.592583 3.995531 5.046125 3.737479 1.346784 12 C 4.075146 2.993287 5.795369 2.416991 1.447469 13 C 4.023007 2.865488 4.881450 1.403242 2.477608 14 C 2.840747 2.976825 5.885197 2.438607 3.838771 15 C 3.721668 3.835012 5.633536 2.918724 5.023696 16 C 1.736110 4.167576 7.189664 2.963587 4.262292 17 C 1.717803 6.239770 9.565120 5.029753 5.927368 18 C 2.540270 6.274443 8.847240 4.135903 5.337410 19 C 8.191179 11.527703 12.412882 8.053956 9.164600 20 C 3.985440 7.569803 9.577515 4.821900 6.046041 21 C 4.698979 8.635147 10.919507 6.138324 7.032205 22 C 6.073635 9.869585 11.738876 7.028569 7.942692 23 C 6.757473 10.156311 11.350373 6.832467 7.988779 24 C 6.293039 9.274065 10.067098 5.681503 7.135798 25 C 4.977013 7.951064 9.107994 4.543396 6.112788 26 C 5.237051 2.371049 3.619214 2.352038 2.970228 27 C 6.417501 3.622820 2.345904 2.645218 3.585943 28 C 7.574552 4.074608 1.341414 4.031146 4.587906 29 C 7.795009 3.615845 2.347386 4.941261 5.063940 30 C 6.858596 2.344686 3.605920 4.790696 4.646131 31 C 5.538876 1.354749 4.061480 3.675623 3.636227 32 H 8.038693 6.894532 6.636426 4.725459 3.121263 33 H 6.754493 3.384342 4.815622 4.217484 2.135532 34 H 4.199109 4.773210 5.746699 0.972994 3.152412 35 H 2.829160 2.244248 6.199512 3.356499 4.130040 36 H 2.454820 7.142149 10.642651 6.093890 6.854121 37 H 4.420247 8.619928 11.417826 6.630110 7.275126 38 H 6.774908 10.722388 12.778827 8.048621 8.790014 39 H 7.120348 9.737234 9.938550 5.872229 7.469031 40 H 4.915376 7.350893 8.113836 3.694215 5.616658 41 H 6.586023 4.512588 2.588241 2.256095 3.703532 42 H 8.827693 4.507116 2.584710 5.983616 6.025979 43 H 7.277495 2.555260 4.507296 5.756748 5.379092 44 H 4.107076 2.295197 6.117091 3.357882 2.080395 45 H 3.526716 3.831805 6.739163 2.716423 2.043910 46 H 4.207738 4.675077 5.557540 2.569202 5.122014 47 H 3.480733 4.404619 6.602552 3.911530 5.938933 48 H 4.616669 3.535907 4.887652 3.292827 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445127 6.412523 0.000000 9 N 9.187363 11.286165 7.630624 0.000000 10 C 1.319266 1.359560 5.729246 9.974872 0.000000 11 C 2.202693 1.318435 5.644440 11.343550 2.086656 12 C 2.429665 3.600909 3.344646 10.006685 3.469312 13 C 3.282590 4.356158 2.974266 10.028027 4.252068 14 C 4.606273 5.853762 2.479593 10.053840 5.702872 15 C 5.699467 6.843739 3.168274 10.355947 6.710113 16 C 4.722617 6.413071 1.300666 8.886851 5.981882 17 C 6.062965 8.056208 2.307917 7.753811 7.380567 18 C 5.262741 7.371951 1.381134 6.861521 6.567235 19 C 8.257977 10.411349 6.490061 1.157518 9.128617 20 C 5.646168 7.875347 2.466388 5.387253 6.872084 21 C 6.556769 8.807335 3.730866 4.830889 7.746928 22 C 7.279051 9.533169 4.876362 3.507831 8.363909 23 C 7.197649 9.411626 5.083730 2.596176 8.185925 24 C 6.375872 8.542367 4.250995 3.510536 7.358375 25 C 5.544873 7.731869 2.869671 4.834194 6.657136 26 C 3.988890 4.265090 4.440786 11.390528 4.584003 27 C 4.333683 4.299247 5.228585 11.614026 4.653599 28 C 5.404171 4.840016 6.577391 12.945500 5.479044 29 C 6.098793 5.321198 7.231385 14.002413 6.168812 30 C 5.859202 5.289526 6.687669 13.825583 6.115614 31 C 4.871769 4.781375 5.350094 12.581158 5.372555 32 H 2.098721 2.151035 6.354879 9.693685 1.080432 33 H 3.230820 2.148826 6.125866 12.279334 3.148068 34 H 3.145743 4.894227 2.016434 8.195089 4.254649 35 H 5.106460 6.114419 3.321552 10.946520 6.145306 36 H 6.938794 8.956975 3.349986 7.703599 8.245705 37 H 6.922200 9.127483 4.066647 5.637191 8.139911 38 H 8.110611 10.349065 5.836238 3.483979 9.167651 39 H 6.634422 8.688258 4.894492 3.489082 7.492732 40 H 5.128762 7.204261 2.519698 5.651248 6.210653 41 H 4.121984 4.353686 4.999511 10.842402 4.442587 42 H 7.036554 6.029469 8.306984 15.014318 6.979269 43 H 6.656180 5.978976 7.432215 14.713291 6.893943 44 H 3.259954 3.978600 4.038762 10.910596 4.128325 45 H 2.506883 4.192597 2.724909 9.139397 3.744308 46 H 5.565103 6.844483 2.972834 9.620310 6.558384 47 H 6.612048 7.847645 3.467767 10.532163 7.686548 48 H 6.028855 6.828323 4.173114 11.315500 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332639 1.550278 0.000000 14 C 4.757847 2.549512 1.560284 0.000000 15 C 5.823324 3.914570 2.549920 1.534528 0.000000 16 C 5.431432 2.956387 2.519683 1.506435 2.483362 17 C 7.213054 4.762396 4.813711 3.913962 4.678823 18 C 6.666187 4.352934 4.273117 3.670947 4.347257 19 C 10.383313 8.933433 8.947534 8.927206 9.260047 20 C 7.384690 5.330357 5.292969 4.938428 5.479192 21 C 8.371004 6.359991 6.527512 6.144263 6.769305 22 C 9.254007 7.440820 7.598715 7.344156 7.883422 23 C 9.254806 7.635187 7.637348 7.540661 7.923004 24 C 8.372418 6.804397 6.617742 6.603144 6.862475 25 C 7.391647 5.607115 5.360141 5.240016 5.551697 26 C 3.205165 2.505047 1.524031 2.531403 3.009775 27 C 3.568177 3.563118 2.535887 3.625759 3.681615 28 C 4.203043 4.693195 3.806573 4.771997 4.693536 29 C 4.523693 5.048763 4.346820 5.122780 5.147427 30 C 4.237495 4.365211 3.842853 4.415302 4.688999 31 C 3.584147 3.090220 2.554047 3.111838 3.649199 32 H 3.129568 4.454426 5.178357 6.606809 7.553483 33 H 1.081597 2.861584 3.525870 4.817419 5.837193 34 H 4.281845 2.622218 1.931533 2.536919 3.106722 35 H 4.895389 2.768315 2.165949 1.093334 2.160867 36 H 8.138434 5.720337 5.872004 4.950008 5.679411 37 H 8.606599 6.502828 6.806547 6.303108 7.046350 38 H 10.092311 8.299538 8.558214 8.276056 8.865637 39 H 8.626649 7.271542 6.969367 7.084826 7.205626 40 H 6.838731 5.127695 4.648739 4.614747 4.772525 41 H 3.859475 3.810867 2.736482 3.877215 3.825181 42 H 5.346912 6.093338 5.429672 6.175238 6.117890 43 H 4.902178 5.042144 4.687620 5.084947 5.405951 44 H 2.748662 1.091606 2.187454 2.818659 4.240886 45 H 3.314489 1.091668 2.179275 2.761071 4.184079 46 H 5.981089 4.192752 2.765395 2.163005 1.091741 47 H 6.787352 4.713555 3.502545 2.171211 1.092239 48 H 5.787573 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595350 2.535447 1.474387 4.229740 0.000000 21 C 4.715818 3.026317 2.502250 3.721979 1.400482 22 C 5.972772 4.403667 3.774442 2.455360 2.420821 23 C 6.316135 5.196861 4.265375 1.438659 2.791083 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154519 3.757124 2.486618 3.724069 1.399826 26 C 3.861387 6.237265 5.764050 10.336357 6.786029 27 C 4.890335 7.259062 6.597024 10.623143 7.434021 28 C 6.140719 8.543338 7.946924 11.972658 8.815746 29 C 6.575366 8.973365 8.566075 12.990138 9.583938 30 C 5.852803 8.173537 7.947322 12.764382 9.096519 31 C 4.503731 6.807723 6.584547 11.501025 7.754056 32 H 6.771834 7.995988 7.091451 8.940744 7.186833 33 H 5.693862 7.604661 7.196167 11.288477 8.065657 34 H 2.522475 4.278915 3.262421 7.142197 3.856187 35 H 2.120274 4.255642 4.327230 9.806262 5.702961 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737934 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184731 5.877932 4.636271 2.673106 3.405342 40 H 3.772836 4.023318 2.683259 4.600322 2.149140 41 H 4.929959 7.191076 6.352623 9.895165 7.004764 42 H 7.641057 10.040344 9.644634 14.016561 10.657955 43 H 6.484416 8.709538 8.627262 13.634117 9.850254 44 H 3.351600 5.078078 4.946088 9.821008 6.065585 45 H 2.564224 3.917439 3.498404 8.054323 4.423346 46 H 2.756047 4.794584 4.179181 8.561079 5.074696 47 H 2.696662 4.495634 4.398060 9.428265 5.583263 48 H 3.437404 5.712074 5.401922 10.235668 6.524940 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043163 9.094185 9.062690 7.972192 6.755472 27 C 8.751702 9.673144 9.446135 8.242720 7.147620 28 C 10.133498 11.059483 10.815949 9.594858 8.519489 29 C 10.860035 11.885012 11.770830 10.608564 9.453301 30 C 10.304272 11.426031 11.472673 10.406433 9.166408 31 C 8.939913 10.082324 10.183437 9.165281 7.896535 32 H 7.977267 8.427370 8.140771 7.360417 6.849437 33 H 9.076995 10.046678 10.108128 9.211352 8.149034 34 H 5.175497 6.058437 5.889987 4.774817 3.598520 35 H 6.796188 8.068383 8.396183 7.547222 6.170880 36 H 2.926056 4.245387 5.259625 5.274995 4.279019 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150989 40 H 3.395726 3.874526 3.393474 2.146624 1.083824 41 H 8.344021 9.150901 8.790041 7.531590 6.537546 42 H 11.939715 12.955286 12.815464 11.634120 10.498762 43 H 11.007174 12.180938 12.313820 11.297225 10.025333 44 H 7.008912 8.169838 8.492965 7.737022 6.502744 45 H 5.355588 6.449351 6.740548 6.029467 4.845771 46 H 6.432120 7.417484 7.287089 6.130069 4.898531 47 H 6.784367 7.936834 8.077395 7.109304 5.797366 48 H 7.829510 8.930526 8.921465 7.809940 6.527705 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720080 2.392786 1.384552 32 H 5.555770 5.486430 6.282381 7.062417 7.116598 33 H 3.026014 3.484120 3.852060 3.854832 3.435915 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739864 4.020295 4.968303 5.018285 4.062166 36 H 7.288102 8.332771 9.610354 10.006588 9.160141 37 H 8.325694 9.172526 10.535557 11.145373 10.466050 38 H 10.066709 10.690398 12.076596 12.870371 12.364808 39 H 8.213298 8.302476 9.607636 10.716252 10.653862 40 H 5.948236 6.225170 7.577995 8.564210 8.370356 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734895 3.973919 4.898682 4.949043 4.018688 45 H 3.456500 4.470857 5.686998 6.109059 5.412057 46 H 3.350400 3.701927 4.812329 5.528516 5.299707 47 H 4.010670 4.736860 5.666155 6.000054 5.444448 48 H 2.669738 3.181402 3.947202 4.292497 3.923321 31 32 33 34 35 31 C 0.000000 32 H 6.411540 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436404 4.881018 4.865404 0.000000 35 H 2.792148 7.124610 4.746483 3.537606 0.000000 36 H 7.798878 8.815334 8.533812 5.318126 5.198803 37 H 9.084042 8.440385 9.244462 5.702667 6.800876 38 H 11.008030 9.191807 10.887735 7.081055 8.937805 39 H 9.484299 7.399978 9.494015 5.053179 8.091925 40 H 7.156030 6.464279 7.559753 2.810621 5.629114 41 H 3.371465 5.128754 4.055772 3.180201 4.515089 42 H 3.388367 7.825360 4.616164 6.935453 6.025878 43 H 2.133800 7.914549 3.969324 6.558044 4.529357 44 H 2.787703 5.163009 2.714193 3.617904 2.592945 45 H 4.094695 4.590170 3.807011 2.510083 3.091218 46 H 4.293684 7.291118 6.156107 2.657894 3.062331 47 H 4.447392 8.528199 6.766039 3.933983 2.517888 48 H 3.119819 7.773030 5.643913 3.751416 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309967 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289123 4.958116 4.298251 0.000000 40 H 4.746977 4.295628 4.958571 2.481846 0.000000 41 H 8.267795 8.877813 10.191175 7.486515 5.567716 42 H 11.068910 12.228509 13.944779 11.703278 9.590522 43 H 9.643802 11.082711 13.086141 11.599331 9.274029 44 H 5.965972 7.004321 8.971552 8.267287 6.075437 45 H 4.824961 5.459905 7.269927 6.604425 4.538249 46 H 5.807199 6.867841 8.445858 6.358093 4.011311 47 H 5.388608 6.974387 8.872152 7.525434 5.128663 48 H 6.710531 8.108404 9.923084 8.076534 5.683591 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945766 4.491576 0.000000 45 H 4.550928 7.164022 6.059299 1.779292 0.000000 46 H 3.530803 6.493102 6.136215 4.755738 4.369445 47 H 4.902374 6.922404 6.029081 4.927149 4.844575 48 H 3.520051 5.196627 4.635350 4.446889 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367502 0.0722974 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1212982349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000014 0.000006 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1107 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1845. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2201 1155. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000145 -0.000004368 -0.000002110 2 9 -0.000001146 -0.000001857 -0.000000508 3 9 0.000001926 0.000004348 0.000001563 4 8 0.000000712 0.000001323 0.000000452 5 7 -0.000002665 0.000000888 0.000001548 6 7 -0.000003141 0.000002011 0.000001916 7 7 -0.000004026 0.000003299 0.000002756 8 7 0.000000846 -0.000001216 -0.000000863 9 7 0.000001279 0.000001586 0.000000455 10 6 -0.000003923 0.000003137 0.000002713 11 6 -0.000003329 0.000001998 0.000001970 12 6 -0.000002043 -0.000000209 0.000000493 13 6 0.000000154 -0.000000127 -0.000000029 14 6 0.000000713 -0.000001538 -0.000001095 15 6 0.000002889 -0.000001204 -0.000001525 16 6 0.000000749 -0.000002200 -0.000001298 17 6 0.000000024 -0.000003936 -0.000001954 18 6 0.000000420 -0.000002259 -0.000001272 19 6 0.000001120 0.000000833 0.000000150 20 6 0.000000539 -0.000001452 -0.000000904 21 6 -0.000000206 -0.000002234 -0.000001003 22 6 -0.000000205 -0.000001415 -0.000000617 23 6 0.000000916 0.000000135 -0.000000282 24 6 0.000001765 0.000000935 -0.000000213 25 6 0.000001474 0.000000164 -0.000000420 26 6 0.000000178 0.000000707 0.000000278 27 6 0.000000961 0.000002275 0.000000791 28 6 0.000001363 0.000002776 0.000000931 29 6 0.000000477 0.000001879 0.000000821 30 6 -0.000000233 0.000000313 0.000000166 31 6 -0.000000347 -0.000000325 -0.000000030 32 1 -0.000004108 0.000004192 0.000003310 33 1 -0.000003560 0.000001315 0.000001725 34 1 0.000000728 0.000000835 0.000000218 35 1 0.000000324 -0.000002501 -0.000001302 36 1 -0.000000276 -0.000004896 -0.000002331 37 1 -0.000000880 -0.000003506 -0.000001427 38 1 -0.000000588 -0.000002108 -0.000000824 39 1 0.000002383 0.000002181 0.000000335 40 1 0.000002080 0.000000774 -0.000000242 41 1 0.000001512 0.000003000 0.000001023 42 1 0.000000750 0.000002378 0.000000904 43 1 -0.000000700 -0.000000519 -0.000000034 44 1 -0.000002620 -0.000001297 0.000000226 45 1 -0.000002208 -0.000000904 0.000000216 46 1 0.000003444 -0.000000217 -0.000001151 47 1 0.000003523 -0.000002248 -0.000002203 48 1 0.000003101 -0.000000748 -0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004896 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000078 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 2.36D-11 DEPred=-2.46D-12 R=-9.62D+00 Trust test=-9.62D+00 RLast= 3.51D-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 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00234 0.00273 0.00385 0.00493 0.00697 Eigenvalues --- 0.00960 0.00996 0.01158 0.01399 0.01618 Eigenvalues --- 0.01707 0.01821 0.01926 0.02091 0.02104 Eigenvalues --- 0.02152 0.02160 0.02188 0.02199 0.02205 Eigenvalues --- 0.02210 0.02216 0.02234 0.02236 0.02246 Eigenvalues --- 0.02256 0.02266 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02791 0.03286 0.03780 0.04553 Eigenvalues --- 0.04990 0.05076 0.05444 0.05572 0.05674 Eigenvalues --- 0.05814 0.05928 0.06592 0.07000 0.07905 Eigenvalues --- 0.08227 0.08427 0.08728 0.09630 0.12739 Eigenvalues --- 0.15264 0.15500 0.15859 0.15940 0.15976 Eigenvalues --- 0.15996 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16019 0.16041 0.16154 0.16842 0.17727 Eigenvalues --- 0.18949 0.20022 0.21858 0.22037 0.22163 Eigenvalues --- 0.22908 0.22946 0.23326 0.23870 0.24421 Eigenvalues --- 0.24658 0.24675 0.24902 0.24972 0.24992 Eigenvalues --- 0.25162 0.25660 0.25994 0.26684 0.27781 Eigenvalues --- 0.29268 0.29426 0.29583 0.30623 0.32074 Eigenvalues --- 0.33270 0.34069 0.34397 0.34587 0.34658 Eigenvalues --- 0.34709 0.34801 0.35021 0.35405 0.35491 Eigenvalues --- 0.35515 0.35540 0.35564 0.35626 0.35696 Eigenvalues --- 0.35808 0.35945 0.36308 0.36402 0.38353 Eigenvalues --- 0.39109 0.39644 0.40232 0.42554 0.42611 Eigenvalues --- 0.43203 0.43872 0.45809 0.46094 0.46527 Eigenvalues --- 0.46941 0.47100 0.47299 0.47780 0.47919 Eigenvalues --- 0.48136 0.49931 0.50582 0.50991 0.52988 Eigenvalues --- 0.53593 0.54387 0.54489 0.56969 0.60462 Eigenvalues --- 0.64702 0.70747 1.30132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.42135796D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33837902D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 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 0.000305 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-5.184052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963364 7.933945 6.651614 2 9 0 -2.033477 10.791907 2.892960 3 9 0 2.330414 9.570824 -0.073288 4 8 0 1.107535 8.410813 4.416109 5 7 0 1.140006 11.152596 5.064396 6 7 0 2.168762 10.875873 5.890118 7 7 0 2.738554 12.508509 4.434612 8 7 0 -0.478884 7.355816 6.488326 9 7 0 3.707025 4.241756 12.056740 10 6 0 3.100306 11.713478 5.476468 11 6 0 1.500097 12.121376 4.200898 12 6 0 -0.086688 10.387063 5.130335 13 6 0 -0.047050 9.169776 4.171165 14 6 0 -1.327779 8.298332 4.357730 15 6 0 -1.293627 7.068920 3.440038 16 6 0 -1.457892 7.852532 5.790796 17 6 0 -2.195287 7.250091 8.027568 18 6 0 -0.874482 7.014105 7.766711 19 6 0 2.936092 4.714055 11.333937 20 6 0 0.108859 6.431828 8.698276 21 6 0 -0.140723 6.388289 10.075652 22 6 0 0.780875 5.823559 10.942999 23 6 0 1.975865 5.299595 10.436805 24 6 0 2.241299 5.347025 9.064435 25 6 0 1.310575 5.910815 8.204377 26 6 0 0.048632 9.668731 2.734308 27 6 0 1.163727 9.371493 1.952143 28 6 0 1.248224 9.869682 0.660837 29 6 0 0.260966 10.664967 0.101230 30 6 0 -0.856148 10.968343 0.872979 31 6 0 -0.940070 10.468438 2.161403 32 1 0 4.072606 11.757311 5.945559 33 1 0 0.833786 12.504628 3.439977 34 1 0 1.010899 8.011540 5.298129 35 1 0 -2.196971 8.913815 4.110618 36 1 0 -2.752112 7.042035 8.928896 37 1 0 -1.053406 6.815263 10.477731 38 1 0 0.587723 5.792823 12.009294 39 1 0 3.170533 4.941122 8.680830 40 1 0 1.505616 5.946028 7.138829 41 1 0 1.961087 8.762092 2.357462 42 1 0 0.371474 11.034101 -0.911202 43 1 0 -1.661409 11.585905 0.492857 44 1 0 -0.929901 11.037462 4.890390 45 1 0 -0.180541 10.044644 6.162652 46 1 0 -0.400383 6.477142 3.649351 47 1 0 -2.176697 6.447458 3.604230 48 1 0 -1.274007 7.375106 2.391679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812496 0.000000 3 F 8.713654 5.416015 0.000000 4 O 4.668737 4.225582 4.795388 0.000000 5 N 5.451296 3.862152 5.505894 2.817571 0.000000 6 N 5.964356 5.162249 6.106677 3.061933 1.347863 7 N 7.638953 5.300536 5.396085 4.410406 2.188717 8 N 2.556079 5.210579 7.473499 2.814929 4.366225 9 N 9.345680 12.642496 13.320345 9.083922 10.160816 10 C 7.241128 5.820613 5.998625 4.000387 2.080185 11 C 6.592654 3.995539 5.046128 3.737473 1.346785 12 C 4.075211 2.993281 5.795370 2.416992 1.447469 13 C 4.023034 2.865486 4.881450 1.403242 2.477608 14 C 2.840744 2.976823 5.885195 2.438609 3.838771 15 C 3.721628 3.835010 5.633529 2.918727 5.023696 16 C 1.736112 4.167574 7.189664 2.963588 4.262294 17 C 1.717803 6.239779 9.565125 5.029765 5.927404 18 C 2.540271 6.274432 8.847245 4.135906 5.337395 19 C 8.191179 11.527661 12.412890 8.053942 9.164491 20 C 3.985440 7.569781 9.577522 4.821897 6.045991 21 C 4.698978 8.635128 10.919525 6.138337 7.032182 22 C 6.073634 9.869558 11.738894 7.028576 7.942644 23 C 6.757474 10.156274 11.350381 6.832456 7.988684 24 C 6.293042 9.274025 10.067095 5.681474 7.135672 25 C 4.977016 7.951030 9.107989 4.543367 6.112679 26 C 5.237070 2.371049 3.619214 2.352039 2.970229 27 C 6.417511 3.622819 2.345904 2.645220 3.585946 28 C 7.574561 4.074608 1.341414 4.031149 4.587909 29 C 7.795019 3.615845 2.347387 4.941262 5.063941 30 C 6.858612 2.344687 3.605920 4.790697 4.646133 31 C 5.538896 1.354749 4.061481 3.675623 3.636228 32 H 8.038751 6.894534 6.636451 4.725454 3.121261 33 H 6.754562 3.384351 4.815614 4.217475 2.135532 34 H 4.199133 4.773206 5.746704 0.972994 3.152385 35 H 2.829164 2.244248 6.199511 3.356500 4.130042 36 H 2.454820 7.142163 10.642657 6.093904 6.854171 37 H 4.420244 8.619918 11.417853 6.630137 7.275144 38 H 6.774906 10.722363 12.778851 8.048636 8.789983 39 H 7.120351 9.737189 9.938537 5.872186 7.468872 40 H 4.915381 7.350858 8.113819 3.694162 5.616520 41 H 6.586030 4.512587 2.588242 2.256097 3.703536 42 H 8.827702 4.507116 2.584711 5.983617 6.025981 43 H 7.277513 2.555262 4.507296 5.756749 5.379093 44 H 4.107153 2.295191 6.117089 3.357882 2.080396 45 H 3.526789 3.831795 6.739165 2.716424 2.043910 46 H 4.207699 4.675074 5.557532 2.569206 5.122013 47 H 3.480667 4.404617 6.602545 3.911533 5.938933 48 H 4.616631 3.535903 4.887646 3.292833 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445074 6.412479 0.000000 9 N 9.187219 11.286008 7.630625 0.000000 10 C 1.319265 1.359560 5.729195 9.974703 0.000000 11 C 2.202693 1.318434 5.644401 11.343421 2.086655 12 C 2.429663 3.600910 3.344610 10.006605 3.469311 13 C 3.282589 4.356160 2.974250 10.027998 4.252068 14 C 4.606271 5.853765 2.479597 10.053846 5.702871 15 C 5.699467 6.843741 3.168308 10.356010 6.710113 16 C 4.722613 6.413073 1.300666 8.886851 5.981879 17 C 6.062995 8.056244 2.307917 7.753812 7.380599 18 C 5.262717 7.371932 1.381135 6.861521 6.567211 19 C 8.257842 10.411206 6.490062 1.157519 9.128462 20 C 5.646104 7.875289 2.466389 5.387253 6.872018 21 C 6.556739 8.807307 3.730867 4.830888 7.746896 22 C 7.278991 9.533108 4.876363 3.507831 8.363842 23 C 7.197531 9.411507 5.083731 2.596176 8.185793 24 C 6.375713 8.542211 4.250996 3.510536 7.358201 25 C 5.544735 7.731741 2.869673 4.834194 6.656990 26 C 3.988895 4.265097 4.440777 11.390507 4.584010 27 C 4.333694 4.299256 5.228582 11.614019 4.653612 28 C 5.404183 4.840028 6.577389 12.945496 5.479060 29 C 6.098803 5.321211 7.231380 14.002399 6.168826 30 C 5.859208 5.289539 6.687660 13.825557 6.115625 31 C 4.871772 4.781385 5.350081 12.581127 5.372562 32 H 2.098720 2.151035 6.354826 9.693490 1.080432 33 H 3.230820 2.148826 6.125830 12.279216 3.148068 34 H 3.145712 4.894199 2.016431 8.195071 4.254617 35 H 5.106458 6.114425 3.321547 10.946513 6.145307 36 H 6.938839 8.957027 3.349986 7.703598 8.245752 37 H 6.922219 9.127502 4.066648 5.637190 8.139930 38 H 8.110573 10.349025 5.836239 3.483978 9.167608 39 H 6.634221 8.688056 4.894493 3.489084 7.492507 40 H 5.128588 7.204102 2.519701 5.651248 6.210471 41 H 4.121998 4.353694 4.999510 10.842404 4.442601 42 H 7.036565 6.029484 8.306979 15.014306 6.979285 43 H 6.656184 5.978988 7.432204 14.713259 6.893953 44 H 3.259951 3.978602 4.038730 10.910512 4.128323 45 H 2.506879 4.192597 2.724861 9.139308 3.744304 46 H 5.565104 6.844483 2.972878 9.620392 6.558384 47 H 6.612047 7.847647 3.467808 10.532247 7.686547 48 H 6.028857 6.828327 4.173142 11.315563 6.889994 11 12 13 14 15 11 C 0.000000 12 C 2.527763 0.000000 13 C 3.332641 1.550279 0.000000 14 C 4.757851 2.549514 1.560285 0.000000 15 C 5.823325 3.914572 2.549921 1.534528 0.000000 16 C 5.431437 2.956392 2.519684 1.506435 2.483363 17 C 7.213092 4.762430 4.813726 3.913961 4.678807 18 C 6.666174 4.352924 4.273115 3.670950 4.347273 19 C 10.383195 8.933358 8.947507 8.927211 9.260106 20 C 7.384641 5.330321 5.292957 4.938432 5.479226 21 C 8.370981 6.359975 6.527512 6.144266 6.769330 22 C 9.253957 7.440786 7.598708 7.344160 7.883458 23 C 9.254707 7.635122 7.637325 7.540666 7.923057 24 C 8.372289 6.804311 6.617708 6.603151 6.862541 25 C 7.391538 5.607038 5.360109 5.240023 5.551757 26 C 3.205168 2.505046 1.524031 2.531403 3.009773 27 C 3.568179 3.563119 2.535888 3.625758 3.681611 28 C 4.203046 4.693195 3.806574 4.771996 4.693531 29 C 4.523698 5.048761 4.346820 5.122778 5.147422 30 C 4.237501 4.365207 3.842852 4.415301 4.688996 31 C 3.584154 3.090216 2.554046 3.111837 3.649196 32 H 3.129567 4.454424 5.178357 6.606807 7.553483 33 H 1.081597 2.861584 3.525868 4.817422 5.837192 34 H 4.281820 2.622205 1.931531 2.536930 3.106747 35 H 4.895397 2.768316 2.165951 1.093334 2.160867 36 H 8.138486 5.720381 5.872022 4.950007 5.679389 37 H 8.606617 6.502841 6.806560 6.303110 7.046359 38 H 10.092278 8.299515 8.558213 8.276059 8.865667 39 H 8.626483 7.271436 6.969321 7.084834 7.205703 40 H 6.838596 5.127598 4.648693 4.614755 4.772599 41 H 3.859477 3.810871 2.736483 3.877213 3.825175 42 H 5.346917 6.093336 5.429671 6.175236 6.117885 43 H 4.902185 5.042139 4.687620 5.084947 5.405949 44 H 2.748665 1.091605 2.187456 2.818665 4.240890 45 H 3.314490 1.091668 2.179274 2.761070 4.184079 46 H 5.981088 4.192755 2.765395 2.163006 1.091741 47 H 6.787354 4.713557 3.502546 2.171211 1.092239 48 H 5.787574 4.240501 2.809419 2.172693 1.092333 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438658 2.791083 24 C 5.538798 4.937615 3.764483 2.456426 2.420366 25 C 4.154521 3.757125 2.486619 3.724069 1.399826 26 C 3.861387 6.237274 5.764049 10.336337 6.786021 27 C 4.890335 7.259070 6.597027 10.623138 7.434022 28 C 6.140719 8.543345 7.946927 11.972654 8.815748 29 C 6.575364 8.973371 8.566075 12.990126 9.583934 30 C 5.852802 8.173544 7.947319 12.764358 9.096509 31 C 4.503731 6.807732 6.584542 11.500997 7.754043 32 H 6.771828 7.996016 7.091423 8.940567 7.186760 33 H 5.693868 7.604698 7.196155 11.288371 8.065614 34 H 2.522485 4.278933 3.262428 7.142181 3.856185 35 H 2.120273 4.255640 4.327227 9.806256 5.702957 36 H 3.489926 1.079692 2.208382 6.599953 2.934398 37 H 4.817354 2.737931 2.724185 4.589581 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405948 39 H 6.184733 5.877934 4.636272 2.673107 3.405343 40 H 3.772840 4.023321 2.683261 4.600321 2.149141 41 H 4.929959 7.191084 6.352628 9.895168 7.004770 42 H 7.641056 10.040349 9.644634 14.016551 10.657953 43 H 6.484416 8.709545 8.627257 13.634088 9.850241 44 H 3.351609 5.078117 4.946079 9.820931 6.065549 45 H 2.564226 3.917479 3.498389 8.054239 4.423300 46 H 2.756049 4.794570 4.179204 8.561157 5.074743 47 H 2.696662 4.495607 4.398079 9.428344 5.583307 48 H 3.437404 5.712060 5.401936 10.235727 6.524972 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789412 2.426711 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043164 9.094181 9.062673 7.972167 6.755449 27 C 8.751714 9.673153 9.446132 8.242705 7.147606 28 C 10.133510 11.059493 10.815947 9.594846 8.519478 29 C 10.860038 11.885011 11.770820 10.608547 9.453287 30 C 10.304267 11.426020 11.472653 10.406409 9.166388 31 C 8.939905 10.082310 10.183413 9.165251 7.896510 32 H 7.977231 8.427296 8.140621 7.360221 6.849277 33 H 9.076974 10.046632 10.108039 9.211238 8.148939 34 H 5.175510 6.058443 5.889974 4.774786 3.598490 35 H 6.796180 8.068375 8.396177 7.547220 6.170879 36 H 2.926053 4.245385 5.259625 5.274996 4.279020 37 H 1.084880 2.136478 3.387537 3.874044 3.402143 38 H 2.150392 1.084084 2.154746 3.406647 3.874769 39 H 3.873531 3.406842 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344040 9.150919 8.790045 7.531579 6.537534 42 H 11.939719 12.955286 12.815456 11.634106 10.498750 43 H 11.007164 12.180921 12.313795 11.297198 10.025311 44 H 7.008891 8.169799 8.492898 7.736940 6.502673 45 H 5.355566 6.449310 6.740472 6.029368 4.845680 46 H 6.432158 7.417536 7.287160 6.130153 4.898608 47 H 6.784394 7.936877 8.077465 7.109393 5.797448 48 H 7.829533 8.930561 8.921517 7.810004 6.527762 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823237 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555777 5.486445 6.282401 7.062436 7.116611 33 H 3.026011 3.484114 3.852054 3.854829 3.435917 34 H 3.200847 3.615031 5.001349 5.883097 5.640080 35 H 2.739865 4.020295 4.968303 5.018284 4.062167 36 H 7.288115 8.332781 9.610363 10.006595 9.160151 37 H 8.325706 9.172548 10.535577 11.145383 10.466052 38 H 10.066710 10.690413 12.076610 12.870375 12.364800 39 H 8.213263 8.302451 9.607615 10.716227 10.653830 40 H 5.948203 6.225143 7.577974 8.564189 8.370331 41 H 2.149765 1.082329 2.147898 3.406160 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973918 4.898679 4.949037 4.018682 45 H 3.456497 4.470858 5.686998 6.109056 5.412052 46 H 3.350397 3.701921 4.812323 5.528510 5.299703 47 H 4.010668 4.736855 5.666150 6.000049 5.444445 48 H 2.669735 3.181398 3.947198 4.292491 3.923316 31 32 33 34 35 31 C 0.000000 32 H 6.411548 0.000000 33 H 2.987873 4.162496 0.000000 34 H 4.436404 4.880985 4.865381 0.000000 35 H 2.792148 7.124610 4.746491 3.537614 0.000000 36 H 7.798890 8.815379 8.533862 5.318145 5.198802 37 H 9.084043 8.440404 9.244477 5.702694 6.800867 38 H 11.008019 9.191758 10.887702 7.081068 8.937796 39 H 9.484261 7.399721 9.493869 5.053133 8.091924 40 H 7.156000 6.464081 7.559636 2.810562 5.629117 41 H 3.371464 5.128771 4.055764 3.180205 4.515088 42 H 3.388367 7.825381 4.616161 6.935455 6.025878 43 H 2.133801 7.914560 3.969328 6.558045 4.529358 44 H 2.787698 5.163007 2.714197 3.617895 2.592950 45 H 4.094689 4.590165 3.807012 2.510068 3.091214 46 H 4.293681 7.291117 6.156102 2.657925 3.062331 47 H 4.447390 8.528197 6.766040 3.934008 2.517888 48 H 3.119815 7.773034 5.643910 3.751439 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289126 4.958117 4.298252 0.000000 40 H 4.746980 4.295629 4.958571 2.481845 0.000000 41 H 8.267804 8.877842 10.191199 7.486492 5.567687 42 H 11.068916 12.228519 13.944783 11.703257 9.590504 43 H 9.643813 11.082707 13.086127 11.599298 9.274006 44 H 5.966022 7.004327 8.971523 8.267186 6.075353 45 H 4.825012 5.459918 7.269899 6.604306 4.538138 46 H 5.807178 6.867863 8.445904 6.358190 4.011404 47 H 5.388570 6.974388 8.872185 7.525542 5.128766 48 H 6.710510 8.108412 9.923114 8.076611 5.683661 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945760 4.491569 0.000000 45 H 4.550932 7.164018 6.059293 1.779292 0.000000 46 H 3.530795 6.493096 6.136212 4.755743 4.369449 47 H 4.902368 6.922398 6.029079 4.927154 4.844575 48 H 3.520047 5.196622 4.635346 4.446889 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775190 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367496 0.0722981 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1223019507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000058 -0.000028 0.000027 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 89. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1278 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 89. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2201 1155. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000417 -0.000004261 -0.000002173 2 9 -0.000001275 -0.000001756 -0.000000632 3 9 0.000002119 0.000004355 0.000001391 4 8 0.000000844 0.000001095 0.000000257 5 7 -0.000003727 0.000001648 0.000001222 6 7 -0.000002502 0.000002137 0.000001695 7 7 -0.000003906 0.000002807 0.000003231 8 7 0.000000555 -0.000001457 -0.000000849 9 7 0.000000915 0.000001661 0.000000101 10 6 -0.000003167 0.000003552 0.000002888 11 6 -0.000004197 0.000001082 0.000002220 12 6 -0.000001720 -0.000000964 0.000000195 13 6 -0.000000698 0.000000623 0.000000209 14 6 0.000001723 -0.000001524 -0.000000920 15 6 0.000002800 -0.000001077 -0.000001216 16 6 0.000000160 -0.000002409 -0.000001195 17 6 -0.000000053 -0.000003924 -0.000001776 18 6 0.000000526 -0.000002255 -0.000001318 19 6 0.000001553 0.000000701 0.000000564 20 6 0.000000713 -0.000001445 -0.000000750 21 6 -0.000000047 -0.000002312 -0.000001447 22 6 0.000000261 -0.000001523 -0.000001024 23 6 0.000000674 0.000000205 -0.000000206 24 6 0.000001322 0.000001044 0.000000046 25 6 0.000001342 0.000000213 -0.000000261 26 6 0.000000399 0.000000460 0.000000097 27 6 0.000001288 0.000002060 0.000000777 28 6 0.000000572 0.000002955 0.000001347 29 6 0.000001012 0.000001849 0.000000399 30 6 -0.000000163 0.000000154 0.000000406 31 6 -0.000000537 -0.000000166 -0.000000103 32 1 -0.000003983 0.000004275 0.000003376 33 1 -0.000003418 0.000001460 0.000001633 34 1 0.000000545 0.000000937 0.000000152 35 1 0.000000288 -0.000002358 -0.000001407 36 1 -0.000000249 -0.000004893 -0.000002337 37 1 -0.000000945 -0.000003388 -0.000001406 38 1 -0.000000523 -0.000002106 -0.000000828 39 1 0.000002350 0.000002114 0.000000399 40 1 0.000002028 0.000000763 -0.000000304 41 1 0.000001497 0.000003145 0.000001030 42 1 0.000000695 0.000002329 0.000001039 43 1 -0.000000790 -0.000000552 -0.000000033 44 1 -0.000002684 -0.000001186 -0.000000002 45 1 -0.000002129 -0.000000719 0.000000411 46 1 0.000003469 -0.000000146 -0.000001238 47 1 0.000003443 -0.000002364 -0.000002214 48 1 0.000003202 -0.000000842 -0.000001447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004893 RMS 0.000001865 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 0.000000152 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 3.64D-12 DEPred=-5.18D-11 R=-7.02D-02 Trust test=-7.02D-02 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00234 0.00273 0.00385 0.00493 0.00697 Eigenvalues --- 0.00960 0.00996 0.01158 0.01399 0.01618 Eigenvalues --- 0.01707 0.01821 0.01926 0.02091 0.02104 Eigenvalues --- 0.02152 0.02160 0.02188 0.02199 0.02205 Eigenvalues --- 0.02210 0.02216 0.02234 0.02236 0.02246 Eigenvalues --- 0.02256 0.02266 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02791 0.03286 0.03780 0.04553 Eigenvalues --- 0.04990 0.05076 0.05444 0.05572 0.05674 Eigenvalues --- 0.05814 0.05928 0.06592 0.07000 0.07905 Eigenvalues --- 0.08227 0.08427 0.08728 0.09630 0.12739 Eigenvalues --- 0.15264 0.15500 0.15859 0.15940 0.15976 Eigenvalues --- 0.15996 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16019 0.16041 0.16154 0.16842 0.17727 Eigenvalues --- 0.18949 0.20022 0.21858 0.22037 0.22163 Eigenvalues --- 0.22908 0.22946 0.23326 0.23870 0.24421 Eigenvalues --- 0.24658 0.24675 0.24902 0.24972 0.24992 Eigenvalues --- 0.25162 0.25660 0.25994 0.26684 0.27781 Eigenvalues --- 0.29268 0.29426 0.29583 0.30623 0.32074 Eigenvalues --- 0.33270 0.34069 0.34397 0.34587 0.34658 Eigenvalues --- 0.34709 0.34801 0.35021 0.35405 0.35491 Eigenvalues --- 0.35515 0.35540 0.35564 0.35626 0.35696 Eigenvalues --- 0.35808 0.35945 0.36308 0.36402 0.38353 Eigenvalues --- 0.39109 0.39644 0.40232 0.42554 0.42611 Eigenvalues --- 0.43203 0.43872 0.45809 0.46094 0.46527 Eigenvalues --- 0.46941 0.47100 0.47299 0.47780 0.47919 Eigenvalues --- 0.48136 0.49931 0.50582 0.50991 0.52988 Eigenvalues --- 0.53593 0.54387 0.54489 0.56969 0.60462 Eigenvalues --- 0.64702 0.70747 1.30132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.31141816D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49303 0.50697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 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-0.00000 -0.00031 D98 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13493 D99 3.13849 -0.00000 -0.00000 -0.00000 -0.00000 3.13849 D100 0.00387 0.00000 -0.00000 0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 0.00000 -0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 -0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 -0.00000 0.00000 3.10530 D107 -3.12983 -0.00000 0.00000 -0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 0.00000 -0.00000 0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 -0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.303708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963347 7.933995 6.651637 2 9 0 -2.033483 10.791890 2.892940 3 9 0 2.330435 9.570820 -0.073274 4 8 0 1.107542 8.410834 4.416124 5 7 0 1.139985 11.152626 5.064389 6 7 0 2.168745 10.875918 5.890114 7 7 0 2.738522 12.508547 4.434596 8 7 0 -0.478881 7.355812 6.488330 9 7 0 3.707007 4.241677 12.056718 10 6 0 3.100282 11.713528 5.476458 11 6 0 1.500068 12.121402 4.200884 12 6 0 -0.086700 10.387079 5.130330 13 6 0 -0.047048 9.169786 4.171170 14 6 0 -1.327770 8.298333 4.357736 15 6 0 -1.293604 7.068914 3.440056 16 6 0 -1.457885 7.852544 5.790805 17 6 0 -2.195272 7.250134 8.027588 18 6 0 -0.874475 7.014118 7.766721 19 6 0 2.936078 4.713994 11.333922 20 6 0 0.108862 6.431824 8.698279 21 6 0 -0.140708 6.388297 10.075658 22 6 0 0.780884 5.823549 10.942999 23 6 0 1.975857 5.299554 10.436796 24 6 0 2.241279 5.346972 9.064423 25 6 0 1.310561 5.910781 8.204371 26 6 0 0.048637 9.668731 2.734309 27 6 0 1.163738 9.371496 1.952153 28 6 0 1.248238 9.869675 0.660843 29 6 0 0.260976 10.664946 0.101223 30 6 0 -0.856145 10.968318 0.872964 31 6 0 -0.940070 10.468424 2.161392 32 1 0 4.072581 11.757374 5.945548 33 1 0 0.833755 12.504643 3.439960 34 1 0 1.010900 8.011556 5.298141 35 1 0 -2.196965 8.913808 4.110616 36 1 0 -2.752095 7.042095 8.928922 37 1 0 -1.053378 6.815294 10.477744 38 1 0 0.587742 5.792821 12.009295 39 1 0 3.170501 4.941046 8.680812 40 1 0 1.505592 5.945985 7.138821 41 1 0 1.961103 8.762107 2.357481 42 1 0 0.371486 11.034072 -0.911212 43 1 0 -1.661410 11.585869 0.492832 44 1 0 -0.929919 11.037469 4.890377 45 1 0 -0.180554 10.044669 6.162650 46 1 0 -0.400356 6.477146 3.649378 47 1 0 -2.176669 6.447446 3.604249 48 1 0 -1.273980 7.375090 2.391693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812485 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668728 4.225583 4.795386 0.000000 5 N 5.451263 3.862152 5.505893 2.817574 0.000000 6 N 5.964327 5.162251 6.106669 3.061933 1.347863 7 N 7.638920 5.300532 5.396078 4.410407 2.188717 8 N 2.556078 5.210590 7.473497 2.814932 4.366249 9 N 9.345680 12.642521 13.320339 9.083929 10.160880 10 C 7.241098 5.820612 5.998615 4.000388 2.080186 11 C 6.592620 3.995535 5.046126 3.737474 1.346784 12 C 4.075180 2.993284 5.795370 2.416991 1.447469 13 C 4.023021 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438608 3.838771 15 C 3.721647 3.835011 5.633531 2.918726 5.023696 16 C 1.736111 4.167576 7.189663 2.963587 4.262294 17 C 1.717803 6.239777 9.565122 5.029759 5.927388 18 C 2.540270 6.274440 8.847242 4.135904 5.337405 19 C 8.191179 11.527685 12.412883 8.053949 9.164549 20 C 3.985440 7.569794 9.577517 4.821898 6.046019 21 C 4.698978 8.635141 10.919515 6.138331 7.032199 22 C 6.073635 9.869575 11.738884 7.028573 7.942673 23 C 6.757474 10.156295 11.350375 6.832461 7.988735 24 C 6.293040 9.274046 10.067092 5.681487 7.135736 25 C 4.977014 7.951048 9.107988 4.543380 6.112734 26 C 5.237061 2.371049 3.619214 2.352039 2.970229 27 C 6.417506 3.622820 2.345904 2.645219 3.585946 28 C 7.574557 4.074608 1.341414 4.031147 4.587909 29 C 7.795015 3.615845 2.347386 4.941261 5.063942 30 C 6.858606 2.344686 3.605920 4.790697 4.646133 31 C 5.538888 1.354749 4.061480 3.675623 3.636228 32 H 8.038723 6.894534 6.636438 4.725455 3.121263 33 H 6.754529 3.384347 4.815618 4.217479 2.135532 34 H 4.199120 4.773208 5.746701 0.972994 3.152399 35 H 2.829163 2.244249 6.199512 3.356499 4.130040 36 H 2.454820 7.142159 10.642654 6.093897 6.854149 37 H 4.420245 8.619929 11.417840 6.630125 7.275142 38 H 6.774907 10.722381 12.778839 8.048629 8.790006 39 H 7.120350 9.737211 9.938538 5.872205 7.468951 40 H 4.915379 7.350874 8.113822 3.694185 5.616587 41 H 6.586026 4.512588 2.588241 2.256096 3.703535 42 H 8.827699 4.507116 2.584710 5.983616 6.025981 43 H 7.277506 2.555261 4.507296 5.756749 5.379093 44 H 4.107117 2.295194 6.117090 3.357882 2.080395 45 H 3.526753 3.831800 6.739165 2.716424 2.043910 46 H 4.207718 4.675075 5.557534 2.569203 5.122014 47 H 3.480699 4.404618 6.602547 3.911531 5.938933 48 H 4.616650 3.535904 4.887648 3.292831 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445102 6.412502 0.000000 9 N 9.187296 11.286091 7.630625 0.000000 10 C 1.319266 1.359560 5.729221 9.974793 0.000000 11 C 2.202693 1.318435 5.644421 11.343490 2.086656 12 C 2.429664 3.600910 3.344630 10.006649 3.469312 13 C 3.282589 4.356158 2.974259 10.028014 4.252068 14 C 4.606272 5.853762 2.479595 10.053843 5.702871 15 C 5.699467 6.843738 3.168290 10.355976 6.710112 16 C 4.722616 6.413072 1.300666 8.886851 5.981880 17 C 6.062982 8.056229 2.307917 7.753812 7.380586 18 C 5.262732 7.371944 1.381134 6.861521 6.567225 19 C 8.257915 10.411282 6.490062 1.157518 9.128544 20 C 5.646139 7.875321 2.466388 5.387253 6.872054 21 C 6.556760 8.807327 3.730867 4.830889 7.746919 22 C 7.279027 9.533145 4.876362 3.507831 8.363882 23 C 7.197594 9.411570 5.083731 2.596176 8.185863 24 C 6.375794 8.542289 4.250995 3.510536 7.358289 25 C 5.544804 7.731804 2.869671 4.834194 6.657063 26 C 3.988893 4.265092 4.440782 11.390518 4.584006 27 C 4.333689 4.299251 5.228583 11.614021 4.653605 28 C 5.404177 4.840021 6.577389 12.945496 5.479052 29 C 6.098799 5.321204 7.231382 14.002406 6.168819 30 C 5.859206 5.289533 6.687665 13.825571 6.115620 31 C 4.871771 4.781380 5.350088 12.581144 5.372559 32 H 2.098721 2.151035 6.354854 9.693593 1.080432 33 H 3.230820 2.148826 6.125849 12.279279 3.148068 34 H 3.145728 4.894212 2.016432 8.195080 4.254633 35 H 5.106459 6.114421 3.321550 10.946517 6.145306 36 H 6.938820 8.957004 3.349986 7.703599 8.245732 37 H 6.922218 9.127501 4.066648 5.637191 8.139929 38 H 8.110600 10.349053 5.836239 3.483979 9.167638 39 H 6.634321 8.688155 4.894492 3.489083 7.492618 40 H 5.128672 7.204177 2.519699 5.651248 6.210558 41 H 4.121991 4.353688 4.999509 10.842401 4.442593 42 H 7.036560 6.029477 8.306981 15.014311 6.979277 43 H 6.656182 5.978982 7.432210 14.713276 6.893948 44 H 3.259953 3.978601 4.038748 10.910559 4.128325 45 H 2.506882 4.192597 2.724888 9.139358 3.744307 46 H 5.565103 6.844481 2.972855 9.620349 6.558383 47 H 6.612047 7.847645 3.467786 10.532202 7.686546 48 H 6.028856 6.828324 4.173127 11.315530 6.889992 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332639 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823323 3.914571 2.549921 1.534528 0.000000 16 C 5.431435 2.956390 2.519684 1.506435 2.483362 17 C 7.213075 4.762416 4.813719 3.913962 4.678814 18 C 6.666183 4.352931 4.273117 3.670948 4.347264 19 C 10.383258 8.933400 8.947522 8.927208 9.260074 20 C 7.384668 5.330342 5.292964 4.938429 5.479207 21 C 8.370998 6.359988 6.527514 6.144264 6.769315 22 C 9.253988 7.440808 7.598713 7.344158 7.883438 23 C 9.254760 7.635158 7.637337 7.540663 7.923029 24 C 8.372353 6.804355 6.617724 6.603146 6.862506 25 C 7.391592 5.607077 5.360124 5.240019 5.551725 26 C 3.205166 2.505047 1.524031 2.531403 3.009774 27 C 3.568177 3.563119 2.535887 3.625758 3.681612 28 C 4.203044 4.693195 3.806574 4.771996 4.693532 29 C 4.523696 5.048763 4.346820 5.122779 5.147423 30 C 4.237498 4.365209 3.842853 4.415301 4.688996 31 C 3.584150 3.090219 2.554047 3.111838 3.649197 32 H 3.129567 4.454426 5.178356 6.606807 7.553482 33 H 1.081597 2.861584 3.525868 4.817421 5.837191 34 H 4.281832 2.622212 1.931532 2.536923 3.106734 35 H 4.895392 2.768315 2.165950 1.093334 2.160867 36 H 8.138463 5.720362 5.872014 4.950008 5.679398 37 H 8.606616 6.502841 6.806556 6.303110 7.046352 38 H 10.092302 8.299533 8.558216 8.276058 8.865650 39 H 8.626564 7.271489 6.969343 7.084829 7.205663 40 H 6.838660 5.127645 4.648714 4.614750 4.772561 41 H 3.859475 3.810869 2.736483 3.877214 3.825178 42 H 5.346915 6.093337 5.429671 6.175237 6.117886 43 H 4.902182 5.042142 4.687620 5.084947 5.405949 44 H 2.748663 1.091605 2.187455 2.818662 4.240887 45 H 3.314489 1.091668 2.179275 2.761070 4.184079 46 H 5.981087 4.192753 2.765395 2.163005 1.091741 47 H 6.787352 4.713556 3.502545 2.171211 1.092239 48 H 5.787572 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721980 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861387 6.237270 5.764050 10.336347 6.786025 27 C 4.890335 7.259066 6.597025 10.623140 7.434020 28 C 6.140719 8.543342 7.946925 11.972655 8.815746 29 C 6.575365 8.973369 8.566075 12.990131 9.583936 30 C 5.852803 8.173543 7.947321 12.764371 9.096515 31 C 4.503732 6.807729 6.584546 11.501013 7.754050 32 H 6.771831 7.996005 7.091439 8.940661 7.186799 33 H 5.693866 7.604683 7.196164 11.288428 8.065639 34 H 2.522479 4.278923 3.262423 7.142190 3.856186 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772838 4.023320 2.683260 4.600322 2.149140 41 H 4.929959 7.191079 6.352624 9.895164 7.004765 42 H 7.641057 10.040347 9.644634 14.016555 10.657954 43 H 6.484416 8.709544 8.627261 13.634103 9.850249 44 H 3.351606 5.078102 4.946087 9.820974 6.065571 45 H 2.564226 3.917462 3.498401 8.054287 4.423327 46 H 2.756047 4.794575 4.179191 8.561116 5.074718 47 H 2.696661 4.495618 4.398067 9.428302 5.583282 48 H 3.437404 5.712066 5.401928 10.235696 6.524955 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043165 9.094185 9.062682 7.972178 6.755459 27 C 8.751708 9.673149 9.446132 8.242710 7.147611 28 C 10.133504 11.059488 10.815946 9.594849 8.519480 29 C 10.860038 11.885013 11.770825 10.608553 9.453292 30 C 10.304272 11.426028 11.472664 10.406420 9.166397 31 C 8.939912 10.082319 10.183426 9.165265 7.896521 32 H 7.977256 8.427340 8.140700 7.360319 6.849357 33 H 9.076991 10.046661 10.108087 9.211295 8.148986 34 H 5.175504 6.058440 5.889981 4.774800 3.598503 35 H 6.796185 8.068379 8.396180 7.547221 6.170879 36 H 2.926054 4.245386 5.259626 5.274996 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344030 9.150909 8.790041 7.531581 6.537537 42 H 11.939718 12.955287 12.815459 11.634110 10.498754 43 H 11.007172 12.180932 12.313809 11.297211 10.025321 44 H 7.008908 8.169825 8.492936 7.736983 6.502710 45 H 5.355583 6.449337 6.740515 6.029420 4.845727 46 H 6.432137 7.417507 7.287122 6.130109 4.898568 47 H 6.784377 7.936852 8.077427 7.109346 5.797405 48 H 7.829520 8.930542 8.921490 7.809970 6.527732 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555773 5.486437 6.282391 7.062426 7.116605 33 H 3.026012 3.484117 3.852057 3.854831 3.435917 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739865 4.020295 4.968303 5.018285 4.062167 36 H 7.288110 8.332776 9.610359 10.006593 9.160148 37 H 8.325703 9.172539 10.535569 11.145381 10.466055 38 H 10.066712 10.690407 12.076604 12.870375 12.364807 39 H 8.213278 8.302460 9.607621 10.716236 10.653843 40 H 5.948217 6.225152 7.577979 8.564196 8.370340 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949040 4.018685 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350398 3.701922 4.812324 5.528511 5.299703 47 H 4.010668 4.736857 5.666152 6.000051 5.444446 48 H 2.669736 3.181400 3.947199 4.292493 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411544 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.881002 4.865393 0.000000 35 H 2.792148 7.124610 4.746487 3.537609 0.000000 36 H 7.798886 8.815360 8.533841 5.318134 5.198803 37 H 9.084047 8.440403 9.244477 5.702681 6.800873 38 H 11.008028 9.191791 10.887726 7.081062 8.937801 39 H 9.484279 7.399848 9.493941 5.053154 8.091923 40 H 7.156013 6.464176 7.559691 2.810588 5.629115 41 H 3.371464 5.128761 4.055768 3.180203 4.515088 42 H 3.388367 7.825371 4.616163 6.935454 6.025879 43 H 2.133801 7.914555 3.969327 6.558044 4.529358 44 H 2.787700 5.163009 2.714195 3.617899 2.592946 45 H 4.094692 4.590169 3.807012 2.510077 3.091215 46 H 4.293681 7.291116 6.156103 2.657909 3.062331 47 H 4.447391 8.528197 6.766039 3.933994 2.517888 48 H 3.119816 7.773032 5.643911 3.751428 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309962 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289125 4.958116 4.298251 0.000000 40 H 4.746979 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877828 10.191187 7.486499 5.567696 42 H 11.068914 12.228517 13.944783 11.703263 9.590509 43 H 9.643810 11.082714 13.086138 11.599312 9.274015 44 H 5.966002 7.004332 8.971545 8.267237 6.075395 45 H 4.824990 5.459919 7.269920 6.604367 4.538194 46 H 5.807187 6.867849 8.445878 6.358140 4.011356 47 H 5.388586 6.974383 8.872164 7.525487 5.128714 48 H 6.710519 8.108406 9.923097 8.076571 5.683624 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945763 4.491572 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530798 6.493097 6.136212 4.755740 4.369448 47 H 4.902371 6.922400 6.029079 4.927151 4.844575 48 H 3.520049 5.196623 4.635346 4.446889 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216976252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000033 0.000014 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2365. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 579. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2414 612. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000050 -0.000004348 -0.000002136 2 9 -0.000001161 -0.000001838 -0.000000584 3 9 0.000001993 0.000004358 0.000001507 4 8 0.000000772 0.000001257 0.000000357 5 7 -0.000002911 0.000001025 0.000001510 6 7 -0.000002995 0.000002058 0.000001801 7 7 -0.000003917 0.000003084 0.000002927 8 7 0.000000787 -0.000001296 -0.000000871 9 7 0.000001182 0.000001613 0.000000361 10 6 -0.000003736 0.000003328 0.000002766 11 6 -0.000003642 0.000001767 0.000002055 12 6 -0.000001865 -0.000000391 0.000000405 13 6 -0.000000124 0.000000074 0.000000003 14 6 0.000000970 -0.000001563 -0.000001042 15 6 0.000002837 -0.000001138 -0.000001404 16 6 0.000000538 -0.000002261 -0.000001289 17 6 -0.000000052 -0.000003907 -0.000001913 18 6 0.000000455 -0.000002266 -0.000001283 19 6 0.000001088 0.000000873 0.000000131 20 6 0.000000582 -0.000001446 -0.000000838 21 6 -0.000000155 -0.000002261 -0.000001074 22 6 0.000000051 -0.000001498 -0.000000778 23 6 0.000000914 0.000000119 -0.000000238 24 6 0.000001638 0.000000931 0.000000038 25 6 0.000001490 0.000000153 -0.000000389 26 6 0.000000237 0.000000661 0.000000197 27 6 0.000001064 0.000002209 0.000000800 28 6 0.000001165 0.000002794 0.000001092 29 6 0.000000606 0.000001892 0.000000675 30 6 -0.000000228 0.000000257 0.000000266 31 6 -0.000000445 -0.000000256 -0.000000017 32 1 -0.000004084 0.000004217 0.000003325 33 1 -0.000003545 0.000001368 0.000001661 34 1 0.000000663 0.000000859 0.000000221 35 1 0.000000334 -0.000002461 -0.000001337 36 1 -0.000000260 -0.000004887 -0.000002325 37 1 -0.000000901 -0.000003464 -0.000001429 38 1 -0.000000574 -0.000002100 -0.000000850 39 1 0.000002332 0.000002181 0.000000351 40 1 0.000002052 0.000000780 -0.000000280 41 1 0.000001511 0.000003043 0.000001025 42 1 0.000000739 0.000002365 0.000000930 43 1 -0.000000718 -0.000000532 -0.000000038 44 1 -0.000002675 -0.000001243 0.000000137 45 1 -0.000002190 -0.000000857 0.000000313 46 1 0.000003471 -0.000000206 -0.000001176 47 1 0.000003524 -0.000002270 -0.000002209 48 1 0.000003133 -0.000000775 -0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004887 RMS 0.000001852 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 0.000000036 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -4.55D-11 DEPred=-4.30D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00234 0.00273 0.00385 0.00493 0.00697 Eigenvalues --- 0.00960 0.00996 0.01158 0.01399 0.01618 Eigenvalues --- 0.01707 0.01821 0.01926 0.02091 0.02104 Eigenvalues --- 0.02152 0.02160 0.02188 0.02199 0.02205 Eigenvalues --- 0.02210 0.02216 0.02234 0.02236 0.02246 Eigenvalues --- 0.02256 0.02266 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02791 0.03286 0.03780 0.04553 Eigenvalues --- 0.04990 0.05076 0.05444 0.05572 0.05674 Eigenvalues --- 0.05814 0.05928 0.06592 0.07000 0.07905 Eigenvalues --- 0.08227 0.08427 0.08728 0.09630 0.12739 Eigenvalues --- 0.15264 0.15500 0.15859 0.15940 0.15976 Eigenvalues --- 0.15996 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16019 0.16041 0.16154 0.16842 0.17727 Eigenvalues --- 0.18949 0.20022 0.21858 0.22037 0.22163 Eigenvalues --- 0.22908 0.22946 0.23326 0.23870 0.24421 Eigenvalues --- 0.24658 0.24675 0.24902 0.24972 0.24992 Eigenvalues --- 0.25162 0.25660 0.25994 0.26684 0.27781 Eigenvalues --- 0.29268 0.29426 0.29583 0.30623 0.32074 Eigenvalues --- 0.33270 0.34069 0.34397 0.34587 0.34658 Eigenvalues --- 0.34709 0.34801 0.35021 0.35405 0.35491 Eigenvalues --- 0.35515 0.35540 0.35564 0.35626 0.35696 Eigenvalues --- 0.35808 0.35945 0.36308 0.36402 0.38353 Eigenvalues --- 0.39109 0.39644 0.40232 0.42554 0.42611 Eigenvalues --- 0.43203 0.43872 0.45809 0.46094 0.46527 Eigenvalues --- 0.46941 0.47100 0.47299 0.47780 0.47919 Eigenvalues --- 0.48136 0.49931 0.50582 0.50991 0.52988 Eigenvalues --- 0.53593 0.54387 0.54489 0.56969 0.60462 Eigenvalues --- 0.64702 0.70747 1.30132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.77214877D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33837901D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 -0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 0.00000 0.00000 2.00829 A10 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85650 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 -0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 -0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 -0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 -0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 0.00000 0.00000 2.10562 A52 2.09693 -0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 -0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 -0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 -0.00000 0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A81 2.07971 0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A83 2.14873 -0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D2 3.12150 -0.00000 0.00000 -0.00000 -0.00000 3.12150 D3 0.00742 0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 -0.00000 0.00000 -0.00000 -0.00000 -3.11002 D5 1.18027 0.00000 0.00000 -0.00001 -0.00001 1.18027 D6 -0.94345 -0.00000 0.00000 -0.00001 -0.00001 -0.94345 D7 -3.03978 -0.00000 0.00000 -0.00001 -0.00001 -3.03979 D8 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00774 D9 3.08010 -0.00000 0.00000 0.00000 0.00000 3.08010 D10 -0.00969 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-0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000018 0.000004 NO Predicted change in Energy=-4.949448D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963358 7.933967 6.651626 2 9 0 -2.033480 10.791900 2.892948 3 9 0 2.330425 9.570818 -0.073280 4 8 0 1.107537 8.410824 4.416118 5 7 0 1.139996 11.152612 5.064393 6 7 0 2.168753 10.875895 5.890118 7 7 0 2.738542 12.508524 4.434604 8 7 0 -0.478883 7.355816 6.488329 9 7 0 3.707019 4.241720 12.056727 10 6 0 3.100295 11.713500 5.476465 11 6 0 1.500086 12.121387 4.200890 12 6 0 -0.086695 10.387073 5.130332 13 6 0 -0.047050 9.169782 4.171168 14 6 0 -1.327776 8.298335 4.357734 15 6 0 -1.293619 7.068919 3.440048 16 6 0 -1.457890 7.852539 5.790802 17 6 0 -2.195281 7.250109 8.027578 18 6 0 -0.874479 7.014111 7.766716 19 6 0 2.936087 4.714027 11.333928 20 6 0 0.108860 6.431826 8.698278 21 6 0 -0.140718 6.388287 10.075654 22 6 0 0.780878 5.823549 10.942998 23 6 0 1.975862 5.299576 10.436800 24 6 0 2.241292 5.347006 9.064428 25 6 0 1.310571 5.910804 8.204374 26 6 0 0.048634 9.668731 2.734308 27 6 0 1.163732 9.371493 1.952149 28 6 0 1.248231 9.869676 0.660840 29 6 0 0.260972 10.664955 0.101226 30 6 0 -0.856146 10.968330 0.872970 31 6 0 -0.940070 10.468431 2.161397 32 1 0 4.072594 11.757339 5.945556 33 1 0 0.833776 12.504634 3.439966 34 1 0 1.010897 8.011550 5.298137 35 1 0 -2.196969 8.913814 4.110619 36 1 0 -2.752105 7.042060 8.928908 37 1 0 -1.053396 6.815268 10.477737 38 1 0 0.587730 5.792812 12.009293 39 1 0 3.170523 4.941096 8.680821 40 1 0 1.505608 5.946017 7.138825 41 1 0 1.961094 8.762098 2.357473 42 1 0 0.371482 11.034084 -0.911208 43 1 0 -1.661408 11.585886 0.492843 44 1 0 -0.929910 11.037469 4.890381 45 1 0 -0.180550 10.044660 6.162651 46 1 0 -0.400372 6.477146 3.649365 47 1 0 -2.176686 6.447454 3.604242 48 1 0 -1.273997 7.375100 2.391687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812495 0.000000 3 F 8.713654 5.416015 0.000000 4 O 4.668733 4.225583 4.795386 0.000000 5 N 5.451283 3.862154 5.505894 2.817572 0.000000 6 N 5.964344 5.162252 6.106675 3.061933 1.347863 7 N 7.638940 5.300537 5.396081 4.410403 2.188717 8 N 2.556079 5.210586 7.473497 2.814929 4.366236 9 N 9.345680 12.642509 13.320337 9.083923 10.160845 10 C 7.241116 5.820614 5.998621 4.000386 2.080186 11 C 6.592641 3.995539 5.046126 3.737471 1.346785 12 C 4.075200 2.993283 5.795370 2.416992 1.447469 13 C 4.023029 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976824 5.885196 2.438608 3.838771 15 C 3.721635 3.835009 5.633530 2.918727 5.023696 16 C 1.736111 4.167577 7.189663 2.963587 4.262295 17 C 1.717803 6.239782 9.565124 5.029762 5.927399 18 C 2.540271 6.274439 8.847242 4.135904 5.337401 19 C 8.191179 11.527674 12.412882 8.053944 9.164518 20 C 3.985440 7.569789 9.577517 4.821896 6.046005 21 C 4.698978 8.635139 10.919520 6.138334 7.032194 22 C 6.073635 9.869570 11.738888 7.028574 7.942661 23 C 6.757474 10.156286 11.350374 6.832457 7.988708 24 C 6.293041 9.274035 10.067087 5.681477 7.135699 25 C 4.977015 7.951038 9.107983 4.543370 6.112701 26 C 5.237067 2.371049 3.619214 2.352039 2.970230 27 C 6.417510 3.622820 2.345904 2.645219 3.585946 28 C 7.574560 4.074608 1.341414 4.031148 4.587910 29 C 7.795020 3.615845 2.347386 4.941261 5.063943 30 C 6.858612 2.344686 3.605920 4.790697 4.646135 31 C 5.538895 1.354749 4.061481 3.675623 3.636230 32 H 8.038739 6.894536 6.636446 4.725453 3.121262 33 H 6.754552 3.384352 4.815613 4.217474 2.135532 34 H 4.199125 4.773208 5.746702 0.972994 3.152391 35 H 2.829164 2.244249 6.199513 3.356499 4.130040 36 H 2.454820 7.142166 10.642655 6.093901 6.854164 37 H 4.420245 8.619929 11.417848 6.630133 7.275150 38 H 6.774907 10.722376 12.778845 8.048633 8.789999 39 H 7.120351 9.737198 9.938530 5.872190 7.468903 40 H 4.915380 7.350863 8.113813 3.694167 5.616544 41 H 6.586028 4.512588 2.588242 2.256096 3.703535 42 H 8.827702 4.507116 2.584710 5.983616 6.025983 43 H 7.277513 2.555261 4.507296 5.756749 5.379095 44 H 4.107142 2.295193 6.117088 3.357882 2.080396 45 H 3.526774 3.831798 6.739166 2.716425 2.043910 46 H 4.207706 4.675073 5.557530 2.569204 5.122013 47 H 3.480679 4.404617 6.602546 3.911532 5.938933 48 H 4.616638 3.535901 4.887647 3.292833 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445086 6.412488 0.000000 9 N 9.187253 11.286043 7.630625 0.000000 10 C 1.319265 1.359560 5.729205 9.974742 0.000000 11 C 2.202693 1.318435 5.644410 11.343451 2.086656 12 C 2.429664 3.600910 3.344620 10.006627 3.469311 13 C 3.282590 4.356158 2.974254 10.028005 4.252068 14 C 4.606271 5.853763 2.479596 10.053844 5.702870 15 C 5.699467 6.843738 3.168299 10.355993 6.710112 16 C 4.722614 6.413073 1.300666 8.886851 5.981879 17 C 6.062990 8.056239 2.307917 7.753812 7.380594 18 C 5.262724 7.371938 1.381135 6.861521 6.567217 19 C 8.257875 10.411238 6.490062 1.157518 9.128497 20 C 5.646120 7.875303 2.466389 5.387253 6.872033 21 C 6.556752 8.807320 3.730867 4.830888 7.746909 22 C 7.279010 9.533127 4.876363 3.507831 8.363862 23 C 7.197559 9.411534 5.083731 2.596176 8.185823 24 C 6.375746 8.542241 4.250995 3.510536 7.358235 25 C 5.544762 7.731763 2.869672 4.834194 6.657017 26 C 3.988896 4.265095 4.440779 11.390511 4.584009 27 C 4.333693 4.299252 5.228581 11.614017 4.653609 28 C 5.404182 4.840024 6.577388 12.945492 5.479057 29 C 6.098803 5.321209 7.231381 14.002400 6.168825 30 C 5.859209 5.289538 6.687663 13.825563 6.115625 31 C 4.871773 4.781384 5.350085 12.581135 5.372562 32 H 2.098720 2.151035 6.354837 9.693533 1.080432 33 H 3.230820 2.148826 6.125839 12.279245 3.148068 34 H 3.145719 4.894202 2.016430 8.195074 4.254623 35 H 5.106458 6.114423 3.321549 10.946515 6.145306 36 H 6.938832 8.957020 3.349986 7.703599 8.245745 37 H 6.922224 9.127509 4.066649 5.637191 8.139936 38 H 8.110590 10.349043 5.836239 3.483978 9.167626 39 H 6.634260 8.688091 4.894492 3.489083 7.492549 40 H 5.128619 7.204126 2.519699 5.651248 6.210501 41 H 4.121995 4.353688 4.999508 10.842398 4.442596 42 H 7.036565 6.029481 8.306980 15.014305 6.979283 43 H 6.656185 5.978988 7.432208 14.713267 6.893953 44 H 3.259953 3.978602 4.038741 10.910538 4.128325 45 H 2.506881 4.192597 2.724876 9.139335 3.744306 46 H 5.565103 6.844479 2.972868 9.620371 6.558382 47 H 6.612047 7.847645 3.467797 10.532225 7.686546 48 H 6.028857 6.828325 4.173135 11.315547 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332639 1.550279 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823323 3.914571 2.549920 1.534528 0.000000 16 C 5.431436 2.956393 2.519685 1.506435 2.483362 17 C 7.213087 4.762427 4.813724 3.913961 4.678809 18 C 6.666179 4.352930 4.273117 3.670949 4.347268 19 C 10.383223 8.933379 8.947514 8.927210 9.260090 20 C 7.384653 5.330333 5.292961 4.938430 5.479216 21 C 8.370993 6.359986 6.527515 6.144266 6.769321 22 C 9.253974 7.440801 7.598712 7.344160 7.883447 23 C 9.254731 7.635140 7.637330 7.540664 7.923043 24 C 8.372314 6.804331 6.617714 6.603148 6.862524 25 C 7.391558 5.607055 5.360114 5.240020 5.551742 26 C 3.205167 2.505047 1.524031 2.531403 3.009772 27 C 3.568177 3.563119 2.535887 3.625758 3.681611 28 C 4.203044 4.693195 3.806574 4.771996 4.693531 29 C 4.523698 5.048762 4.346820 5.122779 5.147422 30 C 4.237501 4.365208 3.842853 4.415301 4.688995 31 C 3.584153 3.090218 2.554047 3.111838 3.649195 32 H 3.129567 4.454425 5.178356 6.606806 7.553482 33 H 1.081597 2.861584 3.525867 4.817422 5.837191 34 H 4.281824 2.622208 1.931532 2.536926 3.106741 35 H 4.895395 2.768314 2.165950 1.093334 2.160867 36 H 8.138480 5.720376 5.872020 4.950007 5.679391 37 H 8.606624 6.502849 6.806562 6.303111 7.046354 38 H 10.092295 8.299529 8.558217 8.276059 8.865657 39 H 8.626512 7.271458 6.969328 7.084830 7.205685 40 H 6.838617 5.127616 4.648699 4.614751 4.772581 41 H 3.859473 3.810869 2.736482 3.877213 3.825176 42 H 5.346916 6.093337 5.429671 6.175237 6.117885 43 H 4.902185 5.042141 4.687620 5.084947 5.405948 44 H 2.748665 1.091605 2.187455 2.818664 4.240888 45 H 3.314490 1.091668 2.179275 2.761069 4.184079 46 H 5.981085 4.192754 2.765394 2.163005 1.091741 47 H 6.787352 4.713556 3.502545 2.171211 1.092239 48 H 5.787572 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538798 4.937615 3.764483 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237274 5.764050 10.336341 6.786023 27 C 4.890335 7.259068 6.597025 10.623136 7.434019 28 C 6.140719 8.543344 7.946925 11.972651 8.815746 29 C 6.575366 8.973371 8.566075 12.990126 9.583935 30 C 5.852804 8.173546 7.947321 12.764363 9.096512 31 C 4.503733 6.807733 6.584545 11.501004 7.754047 32 H 6.771828 7.996011 7.091429 8.940606 7.186776 33 H 5.693868 7.604695 7.196161 11.288397 8.065627 34 H 2.522481 4.278927 3.262424 7.142184 3.856184 35 H 2.120273 4.255642 4.327228 9.806257 5.702958 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737931 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877935 4.636272 2.673106 3.405342 40 H 3.772839 4.023321 2.683260 4.600321 2.149141 41 H 4.929958 7.191081 6.352625 9.895162 7.004765 42 H 7.641057 10.040350 9.644634 14.016550 10.657953 43 H 6.484417 8.709547 8.627260 13.634095 9.850246 44 H 3.351611 5.078116 4.946088 9.820954 6.065564 45 H 2.564227 3.917474 3.498398 8.054265 4.423316 46 H 2.756048 4.794571 4.179197 8.561137 5.074730 47 H 2.696660 4.495609 4.398072 9.428323 5.583293 48 H 3.437404 5.712062 5.401932 10.235712 6.524963 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789412 2.426711 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043166 9.094184 9.062676 7.972169 6.755451 27 C 8.751711 9.673150 9.446129 8.242703 7.147604 28 C 10.133507 11.059490 10.815944 9.594843 8.519475 29 C 10.860039 11.885012 11.770821 10.608546 9.453286 30 C 10.304272 11.426026 11.472658 10.406411 9.166390 31 C 8.939911 10.082317 10.183419 9.165256 7.896513 32 H 7.977244 8.427317 8.140654 7.360258 6.849306 33 H 9.076987 10.046650 10.108061 9.211260 8.148957 34 H 5.175507 6.058441 5.889976 4.774790 3.598493 35 H 6.796183 8.068378 8.396178 7.547220 6.170878 36 H 2.926054 4.245385 5.259626 5.274997 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344034 9.150913 8.790039 7.531574 6.537530 42 H 11.939720 12.955287 12.815455 11.634104 10.498748 43 H 11.007171 12.180929 12.313802 11.297202 10.025314 44 H 7.008906 8.169817 8.492920 7.736961 6.502691 45 H 5.355580 6.449328 6.740496 6.029394 4.845703 46 H 6.432147 7.417521 7.287142 6.130132 4.898589 47 H 6.784383 7.936862 8.077446 7.109371 5.797428 48 H 7.829526 8.930551 8.921504 7.809988 6.527747 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555777 5.486442 6.282398 7.062433 7.116610 33 H 3.026011 3.484113 3.852053 3.854829 3.435918 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288114 8.332779 9.610361 10.006596 9.160152 37 H 8.325708 9.172546 10.535576 11.145386 10.466058 38 H 10.066713 10.690411 12.076608 12.870377 12.364806 39 H 8.213266 8.302448 9.607611 10.716226 10.653832 40 H 5.948205 6.225140 7.577970 8.564186 8.370331 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973917 4.898679 4.949037 4.018683 45 H 3.456498 4.470859 5.686999 6.109057 5.412053 46 H 3.350395 3.701919 4.812321 5.528508 5.299701 47 H 4.010668 4.736856 5.666151 6.000050 5.444445 48 H 2.669735 3.181399 3.947198 4.292492 3.923315 31 32 33 34 35 31 C 0.000000 32 H 6.411548 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.880991 4.865385 0.000000 35 H 2.792149 7.124609 4.746490 3.537610 0.000000 36 H 7.798891 8.815371 8.533858 5.318139 5.198803 37 H 9.084050 8.440409 9.244486 5.702689 6.800871 38 H 11.008027 9.191777 10.887720 7.081065 8.937799 39 H 9.484266 7.399768 9.493895 5.053140 8.091922 40 H 7.156002 6.464114 7.559654 2.810569 5.629115 41 H 3.371464 5.128766 4.055763 3.180204 4.515088 42 H 3.388367 7.825378 4.616161 6.935454 6.025880 43 H 2.133801 7.914560 3.969329 6.558044 4.529359 44 H 2.787698 5.163008 2.714196 3.617897 2.592947 45 H 4.094691 4.590167 3.807012 2.510073 3.091212 46 H 4.293679 7.291115 6.156100 2.657917 3.062331 47 H 4.447390 8.528196 6.766039 3.934001 2.517888 48 H 3.119814 7.773033 5.643909 3.751435 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309960 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267801 8.877836 10.191193 7.486488 5.567684 42 H 11.068917 12.228522 13.944785 11.703254 9.590500 43 H 9.643815 11.082716 13.086136 11.599301 9.274006 44 H 5.966019 7.004339 8.971541 8.267208 6.075370 45 H 4.825005 5.459926 7.269916 6.604334 4.538162 46 H 5.807181 6.867855 8.445890 6.358167 4.011383 47 H 5.388575 6.974382 8.872172 7.525517 5.128743 48 H 6.710512 8.108408 9.923105 8.076592 5.683644 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945760 4.491569 0.000000 45 H 4.550932 7.164020 6.059294 1.779292 0.000000 46 H 3.530794 6.493094 6.136210 4.755741 4.369449 47 H 4.902369 6.922399 6.029079 4.927153 4.844575 48 H 3.520049 5.196622 4.635344 4.446888 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367496 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1220018612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000016 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1525. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2946 895. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000232 -0.000004246 -0.000002144 2 9 -0.000001228 -0.000001821 -0.000000594 3 9 0.000002044 0.000004368 0.000001482 4 8 0.000000757 0.000001227 0.000000330 5 7 -0.000003178 0.000001339 0.000001252 6 7 -0.000002825 0.000001981 0.000001894 7 7 -0.000004096 0.000003028 0.000002958 8 7 0.000000653 -0.000001446 -0.000000966 9 7 0.000001117 0.000001541 0.000000297 10 6 -0.000003510 0.000003428 0.000002808 11 6 -0.000003744 0.000001587 0.000002064 12 6 -0.000001940 -0.000000627 0.000000356 13 6 -0.000000265 0.000000265 0.000000073 14 6 0.000001188 -0.000001559 -0.000000968 15 6 0.000002852 -0.000001138 -0.000001384 16 6 0.000000396 -0.000002260 -0.000001284 17 6 -0.000000037 -0.000003866 -0.000001863 18 6 0.000000459 -0.000002267 -0.000001210 19 6 0.000001050 0.000000992 0.000000100 20 6 0.000000650 -0.000001441 -0.000000858 21 6 -0.000000100 -0.000002250 -0.000001125 22 6 0.000000276 -0.000001551 -0.000000868 23 6 0.000000880 0.000000103 -0.000000142 24 6 0.000001490 0.000000921 0.000000152 25 6 0.000001483 0.000000128 -0.000000348 26 6 0.000000315 0.000000583 0.000000209 27 6 0.000001124 0.000002212 0.000000784 28 6 0.000000924 0.000002886 0.000001160 29 6 0.000000751 0.000001842 0.000000613 30 6 -0.000000188 0.000000214 0.000000251 31 6 -0.000000401 -0.000000268 -0.000000024 32 1 -0.000004044 0.000004238 0.000003364 33 1 -0.000003437 0.000001335 0.000001742 34 1 0.000000652 0.000000880 0.000000182 35 1 0.000000325 -0.000002454 -0.000001344 36 1 -0.000000252 -0.000004875 -0.000002310 37 1 -0.000000920 -0.000003390 -0.000001420 38 1 -0.000000565 -0.000002062 -0.000000881 39 1 0.000002300 0.000002128 0.000000339 40 1 0.000002027 0.000000753 -0.000000292 41 1 0.000001511 0.000003092 0.000001031 42 1 0.000000715 0.000002343 0.000000981 43 1 -0.000000760 -0.000000551 -0.000000047 44 1 -0.000002613 -0.000001253 0.000000127 45 1 -0.000002166 -0.000000786 0.000000314 46 1 0.000003456 -0.000000184 -0.000001200 47 1 0.000003491 -0.000002310 -0.000002214 48 1 0.000003152 -0.000000807 -0.000001378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004875 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000448 RMS 0.000000097 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= 2.55D-11 DEPred=-4.95D-12 R=-5.15D+00 Trust test=-5.15D+00 RLast= 4.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00234 0.00273 0.00385 0.00493 0.00697 Eigenvalues --- 0.00960 0.00996 0.01158 0.01399 0.01618 Eigenvalues --- 0.01707 0.01821 0.01926 0.02091 0.02104 Eigenvalues --- 0.02152 0.02160 0.02188 0.02199 0.02205 Eigenvalues --- 0.02210 0.02216 0.02234 0.02236 0.02246 Eigenvalues --- 0.02256 0.02266 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02791 0.03286 0.03780 0.04553 Eigenvalues --- 0.04990 0.05076 0.05444 0.05572 0.05674 Eigenvalues --- 0.05814 0.05928 0.06592 0.07000 0.07905 Eigenvalues --- 0.08227 0.08427 0.08728 0.09630 0.12739 Eigenvalues --- 0.15264 0.15500 0.15859 0.15940 0.15976 Eigenvalues --- 0.15996 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16019 0.16041 0.16154 0.16842 0.17727 Eigenvalues --- 0.18949 0.20022 0.21858 0.22037 0.22163 Eigenvalues --- 0.22908 0.22946 0.23326 0.23870 0.24421 Eigenvalues --- 0.24658 0.24675 0.24902 0.24972 0.24992 Eigenvalues --- 0.25162 0.25660 0.25994 0.26684 0.27781 Eigenvalues --- 0.29268 0.29426 0.29583 0.30623 0.32074 Eigenvalues --- 0.33270 0.34069 0.34397 0.34587 0.34658 Eigenvalues --- 0.34709 0.34801 0.35021 0.35405 0.35491 Eigenvalues --- 0.35515 0.35540 0.35564 0.35626 0.35696 Eigenvalues --- 0.35808 0.35945 0.36308 0.36402 0.38353 Eigenvalues --- 0.39109 0.39644 0.40232 0.42554 0.42611 Eigenvalues --- 0.43203 0.43872 0.45809 0.46094 0.46527 Eigenvalues --- 0.46941 0.47100 0.47299 0.47780 0.47919 Eigenvalues --- 0.48136 0.49931 0.50582 0.50991 0.52988 Eigenvalues --- 0.53593 0.54387 0.54489 0.56969 0.60462 Eigenvalues --- 0.64702 0.70747 1.30132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.07220858D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.33837902D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -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 0.000368 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-7.493591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963316 7.934084 6.651674 2 9 0 -2.033495 10.791858 2.892904 3 9 0 2.330474 9.570823 -0.073247 4 8 0 1.107554 8.410869 4.416149 5 7 0 1.139948 11.152675 5.064379 6 7 0 2.168715 10.875993 5.890105 7 7 0 2.738462 12.508614 4.434569 8 7 0 -0.478876 7.355803 6.488336 9 7 0 3.706974 4.241544 12.056681 10 6 0 3.100237 11.713615 5.476440 11 6 0 1.500015 12.121445 4.200862 12 6 0 -0.086722 10.387104 5.130322 13 6 0 -0.047045 9.169802 4.171177 14 6 0 -1.327754 8.298333 4.357745 15 6 0 -1.293563 7.068900 3.440084 16 6 0 -1.457873 7.852562 5.790820 17 6 0 -2.195246 7.250212 8.027623 18 6 0 -0.874462 7.014141 7.766737 19 6 0 2.936054 4.713889 11.333894 20 6 0 0.108867 6.431817 8.698285 21 6 0 -0.140680 6.388318 10.075669 22 6 0 0.780904 5.823539 10.942999 23 6 0 1.975843 5.299484 10.436781 24 6 0 2.241241 5.346875 9.064402 25 6 0 1.310533 5.910715 8.204361 26 6 0 0.048645 9.668729 2.734310 27 6 0 1.163760 9.371503 1.952170 28 6 0 1.248263 9.869667 0.660854 29 6 0 0.260994 10.664914 0.101213 30 6 0 -0.856140 10.968277 0.872939 31 6 0 -0.940070 10.468399 2.161372 32 1 0 4.072536 11.757484 5.945530 33 1 0 0.833697 12.504669 3.439933 34 1 0 1.010902 8.011582 5.298160 35 1 0 -2.196957 8.913791 4.110609 36 1 0 -2.752062 7.042206 8.928968 37 1 0 -1.053323 6.815361 10.477766 38 1 0 0.587780 5.792833 12.009299 39 1 0 3.170437 4.940901 8.680779 40 1 0 1.505545 5.945898 7.138807 41 1 0 1.961131 8.762135 2.357515 42 1 0 0.371509 11.034029 -0.911225 43 1 0 -1.661412 11.585808 0.492790 44 1 0 -0.929952 11.037476 4.890355 45 1 0 -0.180575 10.044707 6.162647 46 1 0 -0.400307 6.477149 3.649423 47 1 0 -2.176619 6.447420 3.604279 48 1 0 -1.273933 7.375059 2.391717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812461 0.000000 3 F 8.713650 5.416014 0.000000 4 O 4.668713 4.225585 4.795383 0.000000 5 N 5.451202 3.862154 5.505888 2.817579 0.000000 6 N 5.964273 5.162254 6.106652 3.061935 1.347864 7 N 7.638858 5.300525 5.396062 4.410411 2.188717 8 N 2.556077 5.210609 7.473495 2.814939 4.366289 9 N 9.345679 12.642563 13.320327 9.083941 10.160987 10 C 7.241043 5.820610 5.998593 4.000392 2.080188 11 C 6.592556 3.995529 5.046122 3.737479 1.346784 12 C 4.075121 2.993291 5.795368 2.416991 1.447469 13 C 4.022997 2.865489 4.881449 1.403242 2.477609 14 C 2.840748 2.976827 5.885198 2.438606 3.838770 15 C 3.721684 3.835012 5.633538 2.918722 5.023696 16 C 1.736109 4.167579 7.189664 2.963586 4.262292 17 C 1.717803 6.239772 9.565118 5.029747 5.927356 18 C 2.540270 6.274452 8.847236 4.135901 5.337420 19 C 8.191179 11.527725 12.412873 8.053960 9.164649 20 C 3.985439 7.569816 9.577509 4.821900 6.046065 21 C 4.698979 8.635162 10.919498 6.138319 7.032221 22 C 6.073636 9.869602 11.738866 7.028566 7.942718 23 C 6.757473 10.156330 11.350365 6.832471 7.988822 24 C 6.293038 9.274082 10.067092 5.681511 7.135850 25 C 4.977012 7.951078 9.107989 4.543404 6.112833 26 C 5.237046 2.371050 3.619213 2.352038 2.970229 27 C 6.417497 3.622821 2.345904 2.645216 3.585943 28 C 7.574550 4.074607 1.341414 4.031145 4.587905 29 C 7.795008 3.615846 2.347385 4.941260 5.063939 30 C 6.858593 2.344686 3.605919 4.790696 4.646132 31 C 5.538871 1.354749 4.061480 3.675623 3.636228 32 H 8.038671 6.894532 6.636411 4.725459 3.121264 33 H 6.754468 3.384340 4.815623 4.217487 2.135533 34 H 4.199097 4.773212 5.746697 0.972994 3.152423 35 H 2.829160 2.244250 6.199514 3.356498 4.130038 36 H 2.454820 7.142149 10.642648 6.093883 6.854105 37 H 4.420248 8.619941 11.417816 6.630101 7.275128 38 H 6.774909 10.722406 12.778815 8.048616 8.790035 39 H 7.120347 9.737253 9.938546 5.872243 7.469094 40 H 4.915374 7.350906 8.113834 3.694231 5.616710 41 H 6.586020 4.512589 2.588241 2.256093 3.703530 42 H 8.827693 4.507116 2.584710 5.983615 6.025979 43 H 7.277492 2.555259 4.507296 5.756748 5.379093 44 H 4.107049 2.295201 6.117091 3.357881 2.080394 45 H 3.526687 3.831810 6.739163 2.716424 2.043910 46 H 4.207753 4.675076 5.557541 2.569199 5.122014 47 H 3.480758 4.404620 6.602555 3.911528 5.938933 48 H 4.616683 3.535907 4.887656 3.292827 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260232 0.000000 8 N 4.445150 6.412542 0.000000 9 N 9.187427 11.286233 7.630624 0.000000 10 C 1.319266 1.359559 5.729268 9.974946 0.000000 11 C 2.202692 1.318435 5.644457 11.343607 2.086657 12 C 2.429666 3.600909 3.344664 10.006722 3.469313 13 C 3.282589 4.356156 2.974273 10.028039 4.252067 14 C 4.606274 5.853759 2.479591 10.053837 5.702871 15 C 5.699467 6.843736 3.168259 10.355919 6.710111 16 C 4.722619 6.413070 1.300666 8.886850 5.981884 17 C 6.062955 8.056197 2.307917 7.753812 7.380558 18 C 5.262754 7.371961 1.381134 6.861521 6.567248 19 C 8.258037 10.411411 6.490061 1.157518 9.128684 20 C 5.646198 7.875374 2.466388 5.387253 6.872115 21 C 6.556788 8.807354 3.730866 4.830889 7.746950 22 C 7.279082 9.533201 4.876361 3.507832 8.363944 23 C 7.197702 9.411679 5.083730 2.596176 8.185983 24 C 6.375937 8.542430 4.250994 3.510536 7.358446 25 C 5.544929 7.731920 2.869670 4.834194 6.657194 26 C 3.988888 4.265085 4.440790 11.390537 4.584000 27 C 4.333677 4.299240 5.228585 11.614025 4.653592 28 C 5.404164 4.840007 6.577390 12.945497 5.479034 29 C 6.098788 5.321189 7.231387 14.002417 6.168804 30 C 5.859200 5.289520 6.687674 13.825594 6.115609 31 C 4.871768 4.781371 5.350100 12.581171 5.372552 32 H 2.098721 2.151035 6.354902 9.693769 1.080432 33 H 3.230821 2.148825 6.125882 12.279385 3.148068 34 H 3.145756 4.894237 2.016433 8.195095 4.254662 35 H 5.106460 6.114415 3.321553 10.946523 6.145305 36 H 6.938780 8.956959 3.349986 7.703600 8.245691 37 H 6.922203 9.127486 4.066648 5.637192 8.139914 38 H 8.110636 10.349091 5.836238 3.483979 9.167679 39 H 6.634502 8.688336 4.894491 3.489081 7.492821 40 H 5.128828 7.204320 2.519696 5.651248 6.210721 41 H 4.121975 4.353678 4.999509 10.842395 4.442577 42 H 7.036549 6.029460 8.306985 15.014319 6.979260 43 H 6.656178 5.978970 7.432220 14.713305 6.893939 44 H 3.259956 3.978599 4.038778 10.910637 4.128327 45 H 2.506886 4.192598 2.724933 9.139440 3.744310 46 H 5.565102 6.844480 2.972815 9.620274 6.558382 47 H 6.612048 7.847642 3.467747 10.532125 7.686547 48 H 6.028855 6.828320 4.173101 11.315471 6.889989 11 12 13 14 15 11 C 0.000000 12 C 2.527760 0.000000 13 C 3.332637 1.550277 0.000000 14 C 4.757844 2.549511 1.560283 0.000000 15 C 5.823321 3.914569 2.549920 1.534527 0.000000 16 C 5.431430 2.956386 2.519683 1.506435 2.483361 17 C 7.213042 4.762386 4.813707 3.913963 4.678827 18 C 6.666196 4.352941 4.273119 3.670946 4.347248 19 C 10.383364 8.933468 8.947545 8.927203 9.260020 20 C 7.384713 5.330376 5.292975 4.938426 5.479175 21 C 8.371021 6.360004 6.527515 6.144262 6.769292 22 C 9.254034 7.440841 7.598720 7.344155 7.883404 23 C 9.254850 7.635218 7.637358 7.540658 7.922980 24 C 8.372470 6.804434 6.617756 6.603140 6.862446 25 C 7.391690 5.607147 5.360153 5.240013 5.551670 26 C 3.205163 2.505048 1.524031 2.531404 3.009775 27 C 3.568174 3.563117 2.535887 3.625759 3.681617 28 C 4.203039 4.693194 3.806573 4.771998 4.693537 29 C 4.523690 5.048765 4.346821 5.122782 5.147429 30 C 4.237492 4.365213 3.842853 4.415303 4.688999 31 C 3.584145 3.090223 2.554048 3.111839 3.649199 32 H 3.129568 4.454428 5.178356 6.606809 7.553482 33 H 1.081597 2.861585 3.525870 4.817418 5.837192 34 H 4.281854 2.622224 1.931533 2.536912 3.106711 35 H 4.895385 2.768314 2.165948 1.093334 2.160867 36 H 8.138417 5.720323 5.871999 4.950009 5.679418 37 H 8.606602 6.502832 6.806545 6.303108 7.046344 38 H 10.092334 8.299555 8.558218 8.276055 8.865622 39 H 8.626713 7.271586 6.969384 7.084821 7.205592 40 H 6.838781 5.127732 4.648755 4.614741 4.772492 41 H 3.859472 3.810865 2.736482 3.877216 3.825184 42 H 5.346909 6.093339 5.429672 6.175239 6.117892 43 H 4.902175 5.042146 4.687621 5.084948 5.405951 44 H 2.748660 1.091606 2.187452 2.818657 4.240883 45 H 3.314488 1.091668 2.179276 2.761071 4.184079 46 H 5.981086 4.192750 2.765394 2.163005 1.091741 47 H 6.787349 4.713554 3.502545 2.171211 1.092239 48 H 5.787571 4.240501 2.809419 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610190 5.704017 0.000000 20 C 3.595350 2.535447 1.474387 4.229740 0.000000 21 C 4.715818 3.026317 2.502250 3.721980 1.400482 22 C 5.972772 4.403667 3.774442 2.455360 2.420821 23 C 6.316135 5.196862 4.265375 1.438659 2.791084 24 C 5.538795 4.937613 3.764481 2.456426 2.420364 25 C 4.154518 3.757124 2.486618 3.724069 1.399826 26 C 3.861387 6.237262 5.764052 10.336364 6.786032 27 C 4.890335 7.259059 6.597022 10.623142 7.434018 28 C 6.140719 8.543336 7.946922 11.972655 8.815744 29 C 6.575367 8.973365 8.566076 12.990141 9.583940 30 C 5.852804 8.173538 7.947326 12.764392 9.096524 31 C 4.503733 6.807723 6.584551 11.501038 7.754063 32 H 6.771836 7.995980 7.091465 8.940821 7.186867 33 H 5.693862 7.604651 7.196175 11.288524 8.065679 34 H 2.522469 4.278906 3.262416 7.142203 3.856186 35 H 2.120274 4.255643 4.327232 9.806265 5.702964 36 H 3.489926 1.079692 2.208382 6.599954 2.934400 37 H 4.817355 2.737935 2.724185 4.589582 2.159709 38 H 6.862701 5.071779 4.650708 2.671082 3.405947 39 H 6.184730 5.877932 4.636271 2.673105 3.405342 40 H 3.772834 4.023318 2.683258 4.600322 2.149140 41 H 4.929959 7.191072 6.352618 9.895158 7.004758 42 H 7.641059 10.040344 9.644634 14.016562 10.657956 43 H 6.484417 8.709539 8.627266 13.634130 9.850261 44 H 3.351599 5.078069 4.946097 9.821046 6.065605 45 H 2.564224 3.917427 3.498415 8.054364 4.423370 46 H 2.756045 4.794588 4.179170 8.561045 5.074675 47 H 2.696660 4.495641 4.398049 9.428229 5.583241 48 H 3.437404 5.712079 5.401915 10.235642 6.524925 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399560 0.000000 24 C 2.789410 2.426709 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043164 9.094189 9.062696 7.972201 6.755479 27 C 8.751696 9.673140 9.446134 8.242721 7.147621 28 C 10.133493 11.059479 10.815946 9.594857 8.519488 29 C 10.860036 11.885013 11.770833 10.608567 9.453303 30 C 10.304278 11.426038 11.472681 10.406441 9.166415 31 C 8.939920 10.082333 10.183448 9.165292 7.896544 32 H 7.977291 8.427409 8.140836 7.360497 6.849502 33 H 9.077012 10.046705 10.108169 9.211398 8.149072 34 H 5.175491 6.058434 5.889992 4.774827 3.598530 35 H 6.796193 8.068387 8.396186 7.547223 6.170880 36 H 2.926057 4.245388 5.259626 5.274995 4.279020 37 H 1.084881 2.136479 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154745 3.406645 3.874768 39 H 3.873529 3.406839 2.153875 1.084152 2.150989 40 H 3.395725 3.874526 3.393474 2.146625 1.083824 41 H 8.344011 9.150891 8.790035 7.531587 6.537544 42 H 11.939715 12.955286 12.815465 11.634121 10.498763 43 H 11.007183 12.180948 12.313831 11.297235 10.025341 44 H 7.008930 8.169863 8.492999 7.737059 6.502775 45 H 5.355605 6.449376 6.740586 6.029511 4.845811 46 H 6.432101 7.417460 7.287058 6.130032 4.898498 47 H 6.784351 7.936811 8.077362 7.109264 5.797330 48 H 7.829498 8.930509 8.921442 7.809912 6.527680 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403888 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720080 2.392787 1.384552 32 H 5.555766 5.486420 6.282370 7.062407 7.116592 33 H 3.026015 3.484122 3.852061 3.854832 3.435914 34 H 3.200845 3.615025 5.001343 5.883094 5.640078 35 H 2.739864 4.020295 4.968304 5.018287 4.062168 36 H 7.288099 8.332767 9.610351 10.006587 9.160140 37 H 8.325693 9.172519 10.535551 11.145373 10.466055 38 H 10.066711 10.690392 12.076590 12.870372 12.364815 39 H 8.213309 8.302480 9.607637 10.716256 10.653870 40 H 5.948245 6.225174 7.577996 8.564213 8.370361 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167262 1.083660 44 H 2.734895 3.973919 4.898681 4.949044 4.018691 45 H 3.456501 4.470857 5.686998 6.109061 5.412060 46 H 3.350399 3.701927 4.812329 5.528516 5.299706 47 H 4.010670 4.736862 5.666158 6.000057 5.444449 48 H 2.669739 3.181405 3.947205 4.292500 3.923321 31 32 33 34 35 31 C 0.000000 32 H 6.411537 0.000000 33 H 2.987869 4.162497 0.000000 34 H 4.436404 4.881031 4.865413 0.000000 35 H 2.792148 7.124610 4.746480 3.537601 0.000000 36 H 7.798876 8.815321 8.533797 5.318116 5.198804 37 H 9.084048 8.440389 9.244467 5.702656 6.800883 38 H 11.008039 9.191837 10.887758 7.081050 8.937811 39 H 9.484311 7.400078 9.494072 5.053195 8.091924 40 H 7.156039 6.464354 7.559796 2.810640 5.629111 41 H 3.371465 5.128743 4.055773 3.180198 4.515090 42 H 3.388367 7.825349 4.616164 6.935451 6.025881 43 H 2.133800 7.914543 3.969322 6.558044 4.529359 44 H 2.787705 5.163011 2.714192 3.617908 2.592941 45 H 4.094698 4.590174 3.807012 2.510090 3.091218 46 H 4.293683 7.291115 6.156107 2.657881 3.062331 47 H 4.447393 8.528198 6.766038 3.933971 2.517889 48 H 3.119820 7.773028 5.643913 3.751407 2.484806 36 37 38 39 40 36 H 0.000000 37 H 2.309968 0.000000 38 H 4.712104 2.466653 0.000000 39 H 6.289124 4.958115 4.298249 0.000000 40 H 4.746977 4.295628 4.958570 2.481847 0.000000 41 H 8.267790 8.877801 10.191163 7.486516 5.567719 42 H 11.068910 12.228509 13.944779 11.703280 9.590523 43 H 9.643803 11.082720 13.086153 11.599341 9.274035 44 H 5.965959 7.004330 8.971575 8.267329 6.075470 45 H 4.824945 5.459909 7.269948 6.604475 4.538294 46 H 5.807206 6.867830 8.445835 6.358051 4.011271 47 H 5.388619 6.974381 8.872133 7.525388 5.128620 48 H 6.710538 8.108399 9.923070 8.076501 5.683561 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957130 2.531499 0.000000 44 H 4.466634 5.945767 4.491579 0.000000 45 H 4.550926 7.164023 6.059303 1.779293 0.000000 46 H 3.530804 6.493102 6.136213 4.755735 4.369445 47 H 4.902377 6.922407 6.029082 4.927147 4.844575 48 H 3.520055 5.196630 4.635349 4.446888 4.747881 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367503 0.0722972 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1208118314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000067 0.000033 -0.000032 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1861. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1861. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2345 1313. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 5 cycles NFock= 5 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 -0.000000513 -0.000004336 -0.000002069 2 9 -0.000001093 -0.000001945 -0.000000426 3 9 0.000001800 0.000004357 0.000001705 4 8 0.000000582 0.000001509 0.000000598 5 7 -0.000001830 0.000000526 0.000001549 6 7 -0.000003584 0.000001825 0.000002269 7 7 -0.000004392 0.000003645 0.000002311 8 7 0.000000988 -0.000001211 -0.000000914 9 7 0.000001557 0.000001414 0.000000721 10 6 -0.000004411 0.000002848 0.000002662 11 6 -0.000002676 0.000002700 0.000001680 12 6 -0.000002390 0.000000272 0.000000722 13 6 0.000000809 -0.000000655 -0.000000198 14 6 -0.000000043 -0.000001567 -0.000001186 15 6 0.000002995 -0.000001301 -0.000001784 16 6 0.000001142 -0.000002005 -0.000001369 17 6 0.000000159 -0.000003879 -0.000002094 18 6 0.000000365 -0.000002278 -0.000001163 19 6 0.000000675 0.000001095 -0.000000258 20 6 0.000000447 -0.000001444 -0.000001082 21 6 -0.000000295 -0.000002133 -0.000000680 22 6 -0.000000420 -0.000001362 -0.000000327 23 6 0.000001113 0.000000046 -0.000000289 24 6 0.000002023 0.000000803 -0.000000333 25 6 0.000001555 0.000000110 -0.000000516 26 6 0.000000047 0.000000865 0.000000457 27 6 0.000000729 0.000002489 0.000000790 28 6 0.000001884 0.000002684 0.000000631 29 6 0.000000102 0.000001858 0.000001139 30 6 -0.000000277 0.000000411 -0.000000066 31 6 -0.000000140 -0.000000468 0.000000058 32 1 -0.000004173 0.000004142 0.000003310 33 1 -0.000003570 0.000001129 0.000001895 34 1 0.000000879 0.000000761 0.000000241 35 1 0.000000350 -0.000002627 -0.000001223 36 1 -0.000000290 -0.000004873 -0.000002310 37 1 -0.000000828 -0.000003535 -0.000001434 38 1 -0.000000636 -0.000002071 -0.000000842 39 1 0.000002371 0.000002182 0.000000267 40 1 0.000002097 0.000000756 -0.000000187 41 1 0.000001534 0.000002920 0.000001024 42 1 0.000000777 0.000002395 0.000000822 43 1 -0.000000656 -0.000000519 -0.000000048 44 1 -0.000002515 -0.000001394 0.000000414 45 1 -0.000002259 -0.000001010 0.000000048 46 1 0.000003414 -0.000000265 -0.000001091 47 1 0.000003571 -0.000002176 -0.000002196 48 1 0.000003026 -0.000000689 -0.000001230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004873 RMS 0.000001873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000798 RMS 0.000000172 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 126 129 DE= 1.82D-11 DEPred=-7.49D-11 R=-2.43D-01 Trust test=-2.43D-01 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.15916917D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616916D-03 Quartic linear search produced a step of -0.62371. Iteration 1 RMS(Cart)= 0.00004594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 -0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 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1.87388 0.00000 -0.00000 0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 -0.00000 0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 -0.00000 -0.00000 -0.00000 1.92699 A13 2.14271 -0.00000 -0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 -0.00000 0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93006 0.00000 0.00000 -0.00000 0.00000 1.93007 A19 1.91876 -0.00000 -0.00000 0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 3.13849 D100 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D101 -3.10764 -0.00000 -0.00000 0.00000 -0.00000 -3.10764 D102 0.02451 0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 -0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 -0.00000 0.00000 3.13154 D105 -0.02332 0.00000 -0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 0.00000 0.00000 -0.00000 0.00000 3.10529 D107 -3.12983 0.00000 -0.00000 0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D110 0.00205 0.00000 -0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 -0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D116 3.13847 -0.00000 -0.00000 0.00000 0.00000 3.13848 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.393345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963343 7.934004 6.651642 2 9 0 -2.033487 10.791880 2.892929 3 9 0 2.330448 9.570824 -0.073264 4 8 0 1.107542 8.410839 4.416129 5 7 0 1.139978 11.152634 5.064388 6 7 0 2.168737 10.875932 5.890115 7 7 0 2.738511 12.508559 4.434595 8 7 0 -0.478880 7.355813 6.488332 9 7 0 3.707003 4.241652 12.056709 10 6 0 3.100271 11.713544 5.476460 11 6 0 1.500059 12.121409 4.200881 12 6 0 -0.086705 10.387084 5.130328 13 6 0 -0.047049 9.169789 4.171171 14 6 0 -1.327769 8.298334 4.357738 15 6 0 -1.293603 7.068914 3.440059 16 6 0 -1.457884 7.852546 5.790808 17 6 0 -2.195268 7.250144 8.027594 18 6 0 -0.874472 7.014122 7.766724 19 6 0 2.936076 4.713975 11.333915 20 6 0 0.108864 6.431824 8.698280 21 6 0 -0.140698 6.388307 10.075661 22 6 0 0.780893 5.823554 10.942999 23 6 0 1.975857 5.299542 10.436792 24 6 0 2.241271 5.346950 9.064417 25 6 0 1.310555 5.910765 8.204368 26 6 0 0.048638 9.668729 2.734309 27 6 0 1.163744 9.371498 1.952158 28 6 0 1.248246 9.869674 0.660847 29 6 0 0.260983 10.664939 0.101222 30 6 0 -0.856143 10.968308 0.872957 31 6 0 -0.940070 10.468417 2.161386 32 1 0 4.072569 11.757396 5.945553 33 1 0 0.833747 12.504646 3.439954 34 1 0 1.010901 8.011564 5.298147 35 1 0 -2.196965 8.913808 4.110617 36 1 0 -2.752089 7.042109 8.928930 37 1 0 -1.053361 6.815318 10.477749 38 1 0 0.587757 5.792834 12.009297 39 1 0 3.170485 4.941011 8.680803 40 1 0 1.505579 5.945961 7.138816 41 1 0 1.961110 8.762114 2.357491 42 1 0 0.371495 11.034064 -0.911214 43 1 0 -1.661409 11.585853 0.492821 44 1 0 -0.929925 11.037471 4.890369 45 1 0 -0.180561 10.044677 6.162649 46 1 0 -0.400353 6.477148 3.649381 47 1 0 -2.176666 6.447443 3.604255 48 1 0 -1.273981 7.375088 2.391696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812485 0.000000 3 F 8.713655 5.416014 0.000000 4 O 4.668726 4.225584 4.795385 0.000000 5 N 5.451257 3.862157 5.505888 2.817575 0.000000 6 N 5.964320 5.162255 6.106664 3.061936 1.347864 7 N 7.638913 5.300537 5.396072 4.410409 2.188717 8 N 2.556078 5.210593 7.473496 2.814931 4.366253 9 N 9.345679 12.642530 13.320331 9.083930 10.160898 10 C 7.241091 5.820617 5.998609 4.000392 2.080186 11 C 6.592614 3.995540 5.046121 3.737476 1.346784 12 C 4.075174 2.993288 5.795367 2.416992 1.447469 13 C 4.023018 2.865488 4.881449 1.403242 2.477608 14 C 2.840746 2.976823 5.885199 2.438608 3.838770 15 C 3.721651 3.835004 5.633537 2.918727 5.023696 16 C 1.736111 4.167578 7.189665 2.963586 4.262294 17 C 1.717803 6.239780 9.565122 5.029756 5.927384 18 C 2.540270 6.274444 8.847240 4.135902 5.337406 19 C 8.191179 11.527694 12.412876 8.053949 9.164566 20 C 3.985440 7.569799 9.577513 4.821896 6.046025 21 C 4.698979 8.635145 10.919508 6.138325 7.032197 22 C 6.073635 9.869581 11.738876 7.028568 7.942676 23 C 6.757473 10.156303 11.350369 6.832461 7.988749 24 C 6.293039 9.274055 10.067089 5.681491 7.135759 25 C 4.977013 7.951055 9.107986 4.543384 6.112754 26 C 5.237061 2.371049 3.619214 2.352038 2.970229 27 C 6.417507 3.622820 2.345904 2.645218 3.585942 28 C 7.574558 4.074608 1.341414 4.031146 4.587905 29 C 7.795018 3.615845 2.347386 4.941260 5.063941 30 C 6.858608 2.344686 3.605920 4.790696 4.646134 31 C 5.538888 1.354749 4.061480 3.675623 3.636230 32 H 8.038716 6.894538 6.636433 4.725459 3.121263 33 H 6.754525 3.384352 4.815612 4.217480 2.135532 34 H 4.199117 4.773210 5.746700 0.972994 3.152400 35 H 2.829162 2.244247 6.199517 3.356499 4.130037 36 H 2.454820 7.142162 10.642653 6.093894 6.854143 37 H 4.420247 8.619930 11.417831 6.630115 7.275131 38 H 6.774908 10.722385 12.778828 8.048623 8.790004 39 H 7.120348 9.737222 9.938538 5.872214 7.468982 40 H 4.915376 7.350883 8.113824 3.694196 5.616614 41 H 6.586026 4.512588 2.588241 2.256094 3.703529 42 H 8.827701 4.507116 2.584710 5.983615 6.025980 43 H 7.277508 2.555260 4.507296 5.756748 5.379096 44 H 4.107113 2.295198 6.117086 3.357882 2.080395 45 H 3.526745 3.831803 6.739163 2.716426 2.043910 46 H 4.207722 4.675068 5.557535 2.569204 5.122014 47 H 3.480703 4.404613 6.602555 3.911532 5.938933 48 H 4.616652 3.535894 4.887658 3.292835 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445107 6.412506 0.000000 9 N 9.187317 11.286113 7.630625 0.000000 10 C 1.319266 1.359560 5.729226 9.974817 0.000000 11 C 2.202693 1.318435 5.644425 11.343509 2.086656 12 C 2.429665 3.600909 3.344635 10.006663 3.469312 13 C 3.282591 4.356159 2.974260 10.028018 4.252070 14 C 4.606273 5.853763 2.479594 10.053842 5.702872 15 C 5.699470 6.843740 3.168288 10.355970 6.710115 16 C 4.722616 6.413072 1.300666 8.886851 5.981881 17 C 6.062977 8.056224 2.307917 7.753811 7.380580 18 C 5.262733 7.371944 1.381134 6.861521 6.567226 19 C 8.257934 10.411301 6.490062 1.157518 9.128565 20 C 5.646146 7.875326 2.466388 5.387253 6.872060 21 C 6.556756 8.807323 3.730866 4.830888 7.746914 22 C 7.279029 9.533146 4.876362 3.507831 8.363883 23 C 7.197610 9.411585 5.083731 2.596176 8.185880 24 C 6.375821 8.542315 4.250996 3.510536 7.358318 25 C 5.544828 7.731826 2.869672 4.834194 6.657087 26 C 3.988894 4.265093 4.440782 11.390520 4.584008 27 C 4.333686 4.299248 5.228582 11.614019 4.653603 28 C 5.404174 4.840018 6.577388 12.945493 5.479049 29 C 6.098798 5.321203 7.231382 14.002405 6.168818 30 C 5.859207 5.289534 6.687666 13.825574 6.115622 31 C 4.871773 4.781382 5.350090 12.581148 5.372561 32 H 2.098721 2.151035 6.354859 9.693620 1.080432 33 H 3.230820 2.148826 6.125853 12.279297 3.148068 34 H 3.145730 4.894214 2.016431 8.195081 4.254636 35 H 5.106457 6.114419 3.321550 10.946518 6.145305 36 H 6.938812 8.956998 3.349986 7.703598 8.245725 37 H 6.922202 9.127486 4.066647 5.637191 8.139913 38 H 8.110596 10.349049 5.836238 3.483979 9.167633 39 H 6.634360 8.688192 4.894493 3.489082 7.492660 40 H 5.128707 7.204209 2.519700 5.651248 6.210595 41 H 4.121985 4.353683 4.999508 10.842395 4.442588 42 H 7.036559 6.029475 8.306981 15.014309 6.979276 43 H 6.656185 5.978985 7.432212 14.713281 6.893951 44 H 3.259953 3.978600 4.038754 10.910576 4.128325 45 H 2.506883 4.192597 2.724895 9.139376 3.744307 46 H 5.565107 6.844483 2.972854 9.620342 6.558387 47 H 6.612049 7.847646 3.467782 10.532191 7.686549 48 H 6.028860 6.828327 4.173126 11.315525 6.889997 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332640 1.550278 0.000000 14 C 4.757848 2.549512 1.560284 0.000000 15 C 5.823324 3.914570 2.549921 1.534528 0.000000 16 C 5.431435 2.956391 2.519684 1.506435 2.483362 17 C 7.213071 4.762413 4.813718 3.913962 4.678816 18 C 6.666184 4.352934 4.273117 3.670948 4.347264 19 C 10.383275 8.933413 8.947525 8.927208 9.260069 20 C 7.384673 5.330348 5.292965 4.938429 5.479205 21 C 8.370996 6.359988 6.527512 6.144264 6.769315 22 C 9.253990 7.440812 7.598712 7.344158 7.883436 23 C 9.254774 7.635169 7.637340 7.540663 7.923024 24 C 8.372376 6.804373 6.617731 6.603147 6.862499 25 C 7.391611 5.607093 5.360131 5.240019 5.551719 26 C 3.205167 2.505046 1.524031 2.531404 3.009773 27 C 3.568175 3.563117 2.535887 3.625760 3.681616 28 C 4.203041 4.693193 3.806573 4.771998 4.693535 29 C 4.523695 5.048762 4.346820 5.122781 5.147424 30 C 4.237500 4.365210 3.842853 4.415302 4.688993 31 C 3.584153 3.090220 2.554047 3.111837 3.649193 32 H 3.129568 4.454426 5.178358 6.606809 7.553487 33 H 1.081597 2.861584 3.525869 4.817420 5.837191 34 H 4.281833 2.622212 1.931532 2.536924 3.106737 35 H 4.895390 2.768311 2.165949 1.093334 2.160867 36 H 8.138458 5.720359 5.872013 4.950008 5.679401 37 H 8.606604 6.502834 6.806550 6.303108 7.046354 38 H 10.092300 8.299533 8.558213 8.276057 8.865649 39 H 8.626595 7.271512 6.969352 7.084829 7.205654 40 H 6.838687 5.127667 4.648724 4.614750 4.772552 41 H 3.859470 3.810865 2.736482 3.877216 3.825184 42 H 5.346914 6.093337 5.429672 6.175238 6.117887 43 H 4.902184 5.042143 4.687621 5.084947 5.405944 44 H 2.748662 1.091606 2.187454 2.818660 4.240885 45 H 3.314489 1.091668 2.179275 2.761069 4.184080 46 H 5.981087 4.192753 2.765394 2.163005 1.091741 47 H 6.787352 4.713555 3.502546 2.171211 1.092239 48 H 5.787574 4.240500 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026317 2.502250 3.721979 1.400482 22 C 5.972772 4.403667 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791083 24 C 5.538797 4.937613 3.764482 2.456426 2.420365 25 C 4.154520 3.757123 2.486618 3.724069 1.399826 26 C 3.861388 6.237270 5.764050 10.336349 6.786025 27 C 4.890335 7.259065 6.597024 10.623137 7.434018 28 C 6.140720 8.543342 7.946923 11.972651 8.815744 29 C 6.575367 8.973370 8.566075 12.990131 9.583936 30 C 5.852804 8.173544 7.947323 12.764374 9.096516 31 C 4.503733 6.807731 6.584547 11.501017 7.754053 32 H 6.771832 7.995999 7.091440 8.940684 7.186806 33 H 5.693867 7.604680 7.196165 11.288443 8.065644 34 H 2.522478 4.278920 3.262421 7.142190 3.856184 35 H 2.120273 4.255642 4.327229 9.806260 5.702959 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737935 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184732 5.877932 4.636271 2.673106 3.405342 40 H 3.772838 4.023318 2.683259 4.600322 2.149140 41 H 4.929959 7.191078 6.352621 9.895159 7.004761 42 H 7.641058 10.040349 9.644634 14.016553 10.657953 43 H 6.484418 8.709546 8.627263 13.634108 9.850251 44 H 3.351608 5.078101 4.946092 9.820990 6.065579 45 H 2.564226 3.917458 3.498404 8.054303 4.423336 46 H 2.756048 4.794580 4.179192 8.561110 5.074716 47 H 2.696660 4.495621 4.398066 9.428292 5.583278 48 H 3.437404 5.712068 5.401928 10.235691 6.524953 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043163 9.094183 9.062683 7.972182 6.755463 27 C 8.751702 9.673143 9.446130 8.242711 7.147612 28 C 10.133498 11.059482 10.815943 9.594849 8.519481 29 C 10.860035 11.885009 11.770824 10.608555 9.453293 30 C 10.304272 11.426028 11.472666 10.406424 9.166401 31 C 8.939912 10.082320 10.183430 9.165271 7.896527 32 H 7.977250 8.427341 8.140719 7.360352 6.849384 33 H 9.076990 10.046664 10.108100 9.211315 8.149003 34 H 5.175498 6.058435 5.889981 4.774806 3.598509 35 H 6.796185 8.068379 8.396181 7.547221 6.170880 36 H 2.926057 4.245387 5.259625 5.274994 4.279018 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153875 1.084152 2.150990 40 H 3.395726 3.874526 3.393474 2.146624 1.083824 41 H 8.344021 9.150901 8.790036 7.531580 6.537536 42 H 11.939715 12.955283 12.815458 11.634111 10.498755 43 H 11.007173 12.180934 12.313812 11.297216 10.025326 44 H 7.008912 8.169832 8.492950 7.737001 6.502726 45 H 5.355585 6.449343 6.740530 6.029442 4.845748 46 H 6.432137 7.417506 7.287117 6.130102 4.898561 47 H 6.784376 7.936848 8.077418 7.109334 5.797394 48 H 7.829520 8.930540 8.921486 7.809965 6.527727 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555775 5.486435 6.282388 7.062426 7.116607 33 H 3.026013 3.484114 3.852054 3.854830 3.435918 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020298 4.968307 5.018289 4.062169 36 H 7.288109 8.332775 9.610359 10.006594 9.160150 37 H 8.325697 9.172531 10.535561 11.145376 10.466052 38 H 10.066708 10.690399 12.076596 12.870371 12.364806 39 H 8.213285 8.302463 9.607623 10.716239 10.653849 40 H 5.948224 6.225157 7.577983 8.564200 8.370346 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973915 4.898677 4.949038 4.018685 45 H 3.456499 4.470857 5.686997 6.109058 5.412055 46 H 3.350394 3.701922 4.812322 5.528508 5.299697 47 H 4.010669 4.736862 5.666157 6.000054 5.444445 48 H 2.669737 3.181407 3.947205 4.292494 3.923313 31 32 33 34 35 31 C 0.000000 32 H 6.411547 0.000000 33 H 2.987874 4.162497 0.000000 34 H 4.436404 4.881005 4.865393 0.000000 35 H 2.792149 7.124608 4.746485 3.537609 0.000000 36 H 7.798887 8.815351 8.533837 5.318131 5.198803 37 H 9.084045 8.440385 9.244468 5.702671 6.800872 38 H 11.008028 9.191784 10.887725 7.081055 8.937801 39 H 9.484286 7.399896 9.493968 5.053164 8.091925 40 H 7.156020 6.464216 7.559714 2.810602 5.629115 41 H 3.371464 5.128758 4.055763 3.180201 4.515092 42 H 3.388367 7.825369 4.616162 6.935453 6.025883 43 H 2.133800 7.914558 3.969330 6.558044 4.529360 44 H 2.787701 5.163008 2.714194 3.617900 2.592942 45 H 4.094693 4.590169 3.807011 2.510079 3.091211 46 H 4.293676 7.291122 6.156102 2.657912 3.062330 47 H 4.447389 8.528201 6.766039 3.933996 2.517890 48 H 3.119811 7.773038 5.643910 3.751432 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309968 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289122 4.958116 4.298251 0.000000 40 H 4.746976 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877817 10.191176 7.486501 5.567701 42 H 11.068916 12.228512 13.944778 11.703266 9.590512 43 H 9.643813 11.082713 13.086139 11.599319 9.274020 44 H 5.966001 7.004329 8.971549 8.267260 6.075415 45 H 4.824985 5.459911 7.269922 6.604394 4.538220 46 H 5.807192 6.867852 8.445877 6.358130 4.011346 47 H 5.388590 6.974387 8.872163 7.525471 5.128698 48 H 6.710522 8.108408 9.923096 8.076564 5.683618 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466632 5.945761 4.491573 0.000000 45 H 4.550928 7.164020 6.059298 1.779292 0.000000 46 H 3.530801 6.493093 6.136204 4.755738 4.369450 47 H 4.902378 6.922403 6.029077 4.927150 4.844575 48 H 3.520061 5.196625 4.635339 4.446885 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1214588242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000008 0.000006 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000055 -0.000021 0.000018 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1107 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3132 815. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000031 -0.000004175 -0.000002071 2 9 -0.000001153 -0.000001845 -0.000000526 3 9 0.000001969 0.000004344 0.000001540 4 8 0.000000764 0.000001386 0.000000447 5 7 -0.000002752 0.000001091 0.000001532 6 7 -0.000003070 0.000001963 0.000001862 7 7 -0.000004051 0.000003368 0.000002859 8 7 0.000000799 -0.000001459 -0.000000877 9 7 0.000001239 0.000001545 0.000000425 10 6 -0.000003828 0.000003119 0.000002701 11 6 -0.000003469 0.000001795 0.000001941 12 6 -0.000002020 -0.000000301 0.000000445 13 6 0.000000046 -0.000000040 0.000000001 14 6 0.000000814 -0.000001523 -0.000001059 15 6 0.000002928 -0.000001189 -0.000001499 16 6 0.000000651 -0.000002186 -0.000001262 17 6 0.000000036 -0.000003941 -0.000001941 18 6 0.000000445 -0.000002212 -0.000001294 19 6 0.000001154 0.000000857 0.000000169 20 6 0.000000557 -0.000001448 -0.000000893 21 6 -0.000000194 -0.000002195 -0.000001039 22 6 -0.000000127 -0.000001433 -0.000000649 23 6 0.000000874 0.000000144 -0.000000247 24 6 0.000001702 0.000000925 -0.000000212 25 6 0.000001468 0.000000124 -0.000000414 26 6 0.000000212 0.000000675 0.000000254 27 6 0.000000993 0.000002280 0.000000808 28 6 0.000001254 0.000002805 0.000000977 29 6 0.000000544 0.000001868 0.000000771 30 6 -0.000000246 0.000000293 0.000000186 31 6 -0.000000349 -0.000000320 -0.000000024 32 1 -0.000004076 0.000004200 0.000003331 33 1 -0.000003530 0.000001339 0.000001747 34 1 0.000000658 0.000000784 0.000000192 35 1 0.000000288 -0.000002552 -0.000001335 36 1 -0.000000272 -0.000004884 -0.000002320 37 1 -0.000000880 -0.000003455 -0.000001426 38 1 -0.000000583 -0.000002082 -0.000000826 39 1 0.000002364 0.000002146 0.000000329 40 1 0.000002066 0.000000763 -0.000000243 41 1 0.000001514 0.000003030 0.000001019 42 1 0.000000737 0.000002367 0.000000912 43 1 -0.000000720 -0.000000536 -0.000000043 44 1 -0.000002621 -0.000001310 0.000000224 45 1 -0.000002192 -0.000000878 0.000000223 46 1 0.000003453 -0.000000215 -0.000001152 47 1 0.000003517 -0.000002264 -0.000002208 48 1 0.000003114 -0.000000769 -0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004884 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000040 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= -6.82D-12 DEPred=-3.39D-11 R= 2.01D-01 Trust test= 2.01D-01 RLast= 1.43D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.48410748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616925D-03 Quartic linear search produced a step of -0.51970. Iteration 1 RMS(Cart)= 0.00002590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 -0.00000 0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 0.00000 0.00000 -0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 0.00000 2.65174 R6 1.83869 0.00000 -0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 0.00000 2.54709 R8 2.54505 0.00000 -0.00000 0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 0.00000 -0.00000 2.60997 R15 2.18739 0.00000 -0.00000 0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R18 2.92960 0.00000 -0.00000 0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 0.00000 2.06295 R21 2.94851 0.00000 -0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84675 0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 0.00000 2.58296 R30 2.04032 0.00000 -0.00000 0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 -0.00000 0.00000 -0.00000 2.64653 R34 2.64529 0.00000 -0.00000 0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 -0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 -0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 0.00000 2.63567 R45 2.62039 0.00000 -0.00000 0.00000 -0.00000 2.62039 R46 2.04531 0.00000 -0.00000 0.00000 -0.00000 2.04531 R47 2.61870 0.00000 -0.00000 0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 0.00000 2.62908 R49 2.04710 0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61642 0.00000 -0.00000 0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 -0.00000 0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 0.00000 2.10639 A5 2.26040 0.00000 -0.00000 0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 -0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 -0.00000 0.00000 -0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 0.00000 2.14271 A14 2.21347 0.00000 -0.00000 0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 -0.00000 0.00000 1.94489 A16 1.90657 -0.00000 -0.00000 0.00000 0.00000 1.90657 A17 1.85650 0.00000 -0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 0.00000 -0.00000 0.00000 0.00000 1.93007 A19 1.91875 -0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 -0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 0.00000 -0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 -0.00000 0.00000 0.00000 1.86501 A24 1.92152 -0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 -0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 0.00000 -0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 -0.00000 0.00000 -0.00000 1.91106 A31 1.91085 -0.00000 0.00000 -0.00000 0.00000 1.91085 A32 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 -0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 0.00000 1.92814 A36 1.90103 -0.00000 -0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 -0.00000 0.00000 -0.00000 1.89784 A38 1.89472 0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 -0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 0.00000 -0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 0.00000 -0.00000 0.00000 -0.00000 1.92616 A43 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 -0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 0.00000 0.00000 -0.00000 0.00000 1.99403 A46 2.08461 0.00000 -0.00000 0.00000 -0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 0.00000 2.11160 A49 2.09050 0.00000 -0.00000 0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 0.00000 -0.00000 0.00000 0.00000 2.10562 A52 2.09693 -0.00000 -0.00000 0.00000 0.00000 2.09693 A53 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 -0.00000 0.00000 -0.00000 0.00000 2.08748 A55 2.10443 0.00000 -0.00000 0.00000 -0.00000 2.10443 A56 2.09123 0.00000 -0.00000 0.00000 -0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 0.00000 2.09061 A58 2.09327 -0.00000 -0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 0.00000 -0.00000 0.00000 -0.00000 2.09930 A60 2.08849 -0.00000 0.00000 -0.00000 0.00000 2.08849 A61 2.09112 0.00000 -0.00000 0.00000 -0.00000 2.09112 A62 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 0.00000 -0.00000 0.00000 0.00000 2.10432 A64 2.08205 0.00000 -0.00000 0.00000 -0.00000 2.08205 A65 2.09679 -0.00000 0.00000 -0.00000 0.00000 2.09679 A66 2.10525 0.00000 -0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 A69 2.08818 0.00000 -0.00000 0.00000 -0.00000 2.08818 A70 2.09347 -0.00000 0.00000 -0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 -0.00000 0.00000 -0.00000 2.07004 A73 2.07329 0.00000 -0.00000 0.00000 -0.00000 2.07329 A74 2.13985 -0.00000 0.00000 -0.00000 0.00000 2.13985 A75 2.06370 0.00000 -0.00000 0.00000 -0.00000 2.06370 A76 2.09474 -0.00000 0.00000 -0.00000 0.00000 2.09474 A77 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 -0.00000 0.00000 -0.00000 0.00000 2.07846 A79 2.12511 0.00000 0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 0.00000 -0.00000 0.00000 -0.00000 2.07961 A81 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 0.00000 -0.00000 0.00000 0.00000 2.05467 A83 2.14873 0.00000 -0.00000 0.00000 -0.00000 2.14873 A84 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D2 3.12151 0.00000 0.00000 0.00000 0.00000 3.12151 D3 0.00742 0.00000 0.00000 0.00000 0.00000 0.00742 D4 -3.11002 -0.00000 0.00000 -0.00000 0.00000 -3.11002 D5 1.18027 -0.00000 0.00001 0.00001 0.00002 1.18029 D6 -0.94345 0.00000 0.00001 0.00001 0.00002 -0.94343 D7 -3.03978 0.00000 0.00001 0.00001 0.00002 -3.03976 D8 0.00775 -0.00000 0.00000 -0.00000 0.00000 0.00775 D9 3.08010 -0.00000 -0.00000 -0.00000 -0.00000 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D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.402743D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963324 7.934058 6.651660 2 9 0 -2.033489 10.791872 2.892924 3 9 0 2.330453 9.570824 -0.073263 4 8 0 1.107552 8.410855 4.416136 5 7 0 1.139963 11.152654 5.064382 6 7 0 2.168729 10.875963 5.890106 7 7 0 2.738483 12.508591 4.434578 8 7 0 -0.478877 7.355803 6.488332 9 7 0 3.706982 4.241595 12.056700 10 6 0 3.100254 11.713582 5.476444 11 6 0 1.500034 12.121429 4.200870 12 6 0 -0.086712 10.387091 5.130326 13 6 0 -0.047044 9.169795 4.171172 14 6 0 -1.327757 8.298329 4.357739 15 6 0 -1.293571 7.068901 3.440073 16 6 0 -1.457875 7.852554 5.790812 17 6 0 -2.195254 7.250190 8.027610 18 6 0 -0.874466 7.014133 7.766730 19 6 0 2.936059 4.713929 11.333908 20 6 0 0.108864 6.431820 8.698283 21 6 0 -0.140693 6.388310 10.075665 22 6 0 0.780893 5.823542 10.943000 23 6 0 1.975846 5.299510 10.436789 24 6 0 2.241254 5.346911 9.064413 25 6 0 1.310543 5.910739 8.204366 26 6 0 0.048642 9.668731 2.734309 27 6 0 1.163750 9.371501 1.952160 28 6 0 1.248249 9.869672 0.660847 29 6 0 0.260982 10.664931 0.101218 30 6 0 -0.856145 10.968297 0.872952 31 6 0 -0.940070 10.468411 2.161382 32 1 0 4.072554 11.757443 5.945533 33 1 0 0.833715 12.504659 3.439945 34 1 0 1.010904 8.011567 5.298148 35 1 0 -2.196958 8.913791 4.110606 36 1 0 -2.752072 7.042177 8.928952 37 1 0 -1.053346 6.815336 10.477757 38 1 0 0.587761 5.792828 12.009299 39 1 0 3.170460 4.940956 8.680795 40 1 0 1.505563 5.945931 7.138814 41 1 0 1.961118 8.762123 2.357495 42 1 0 0.371493 11.034051 -0.911219 43 1 0 -1.661414 11.585837 0.492812 44 1 0 -0.929939 11.037469 4.890369 45 1 0 -0.180561 10.044686 6.162649 46 1 0 -0.400319 6.477143 3.649410 47 1 0 -2.176632 6.447425 3.604265 48 1 0 -1.273941 7.375065 2.391707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812462 0.000000 3 F 8.713648 5.416014 0.000000 4 O 4.668718 4.225584 4.795386 0.000000 5 N 5.451218 3.862149 5.505892 2.817577 0.000000 6 N 5.964288 5.162248 6.106661 3.061934 1.347864 7 N 7.638874 5.300523 5.396072 4.410410 2.188717 8 N 2.556078 5.210600 7.473499 2.814940 4.366275 9 N 9.345680 12.642544 13.320342 9.083940 10.160946 10 C 7.241058 5.820606 5.998605 4.000391 2.080187 11 C 6.592572 3.995526 5.046127 3.737478 1.346784 12 C 4.075135 2.993286 5.795370 2.416991 1.447469 13 C 4.023003 2.865488 4.881450 1.403242 2.477608 14 C 2.840747 2.976827 5.885196 2.438607 3.838771 15 C 3.721675 3.835018 5.633534 2.918721 5.023695 16 C 1.736110 4.167575 7.189664 2.963587 4.262291 17 C 1.717803 6.239766 9.565119 5.029753 5.927362 18 C 2.540270 6.274443 8.847241 4.135905 5.337412 19 C 8.191179 11.527707 12.412886 8.053960 9.164612 20 C 3.985440 7.569804 9.577517 4.821902 6.046047 21 C 4.698978 8.635149 10.919510 6.138328 7.032213 22 C 6.073635 9.869588 11.738880 7.028573 7.942702 23 C 6.757474 10.156314 11.350377 6.832471 7.988789 24 C 6.293040 9.274066 10.067101 5.681506 7.135807 25 C 4.977013 7.951065 9.107996 4.543398 6.112796 26 C 5.237047 2.371049 3.619214 2.352039 2.970228 27 C 6.417498 3.622820 2.345904 2.645218 3.585945 28 C 7.574549 4.074608 1.341414 4.031147 4.587907 29 C 7.795005 3.615845 2.347386 4.941261 5.063939 30 C 6.858591 2.344686 3.605920 4.790697 4.646130 31 C 5.538871 1.354749 4.061480 3.675623 3.636225 32 H 8.038685 6.894528 6.636424 4.725457 3.121263 33 H 6.754480 3.384336 4.815625 4.217484 2.135533 34 H 4.199106 4.773210 5.746699 0.972994 3.152417 35 H 2.829160 2.244250 6.199509 3.356498 4.130041 36 H 2.454820 7.142143 10.642650 6.093889 6.854113 37 H 4.420246 8.619931 11.417830 6.630114 7.275134 38 H 6.774908 10.722392 12.778832 8.048625 8.790025 39 H 7.120349 9.737236 9.938553 5.872232 7.469040 40 H 4.915377 7.350892 8.113837 3.694217 5.616663 41 H 6.586021 4.512588 2.588241 2.256096 3.703535 42 H 8.827690 4.507116 2.584710 5.983616 6.025979 43 H 7.277490 2.555260 4.507296 5.756749 5.379090 44 H 4.107062 2.295197 6.117095 3.357882 2.080395 45 H 3.526705 3.831805 6.739164 2.716421 2.043910 46 H 4.207743 4.675083 5.557542 2.569200 5.122014 47 H 3.480744 4.404624 6.602548 3.911528 5.938933 48 H 4.616675 3.535916 4.887647 3.292823 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445134 6.412529 0.000000 9 N 9.187379 11.286183 7.630624 0.000000 10 C 1.319266 1.359559 5.729253 9.974892 0.000000 11 C 2.202693 1.318435 5.644445 11.343565 2.086656 12 C 2.429665 3.600909 3.344650 10.006692 3.469312 13 C 3.282589 4.356157 2.974269 10.028031 4.252067 14 C 4.606274 5.853761 2.479592 10.053839 5.702871 15 C 5.699466 6.843737 3.168268 10.355938 6.710110 16 C 4.722617 6.413070 1.300666 8.886851 5.981882 17 C 6.062961 8.056203 2.307917 7.753812 7.380564 18 C 5.262745 7.371954 1.381134 6.861521 6.567239 19 C 8.257993 10.411366 6.490061 1.157518 9.128636 20 C 5.646177 7.875356 2.466388 5.387253 6.872094 21 C 6.556780 8.807346 3.730867 4.830889 7.746941 22 C 7.279064 9.533183 4.876362 3.507831 8.363924 23 C 7.197664 9.411641 5.083730 2.596176 8.185941 24 C 6.375884 8.542380 4.250994 3.510536 7.358390 25 C 5.544883 7.731879 2.869670 4.834194 6.657147 26 C 3.988889 4.265087 4.440788 11.390532 4.584001 27 C 4.333683 4.299246 5.228587 11.614030 4.653598 28 C 5.404170 4.840014 6.577392 12.945504 5.479042 29 C 6.098792 5.321194 7.231386 14.002418 6.168809 30 C 5.859200 5.289522 6.687671 13.825587 6.115610 31 C 4.871766 4.781371 5.350095 12.581162 5.372551 32 H 2.098721 2.151035 6.354887 9.693707 1.080432 33 H 3.230820 2.148826 6.125870 12.279346 3.148068 34 H 3.145749 4.894232 2.016435 8.195093 4.254655 35 H 5.106463 6.114419 3.321552 10.946521 6.145307 36 H 6.938788 8.956968 3.349986 7.703600 8.245700 37 H 6.922211 9.127493 4.066649 5.637191 8.139923 38 H 8.110625 10.349080 5.836239 3.483979 9.167668 39 H 6.634435 8.688271 4.894491 3.489082 7.492747 40 H 5.128770 7.204268 2.519696 5.651248 6.210661 41 H 4.121985 4.353687 4.999512 10.842406 4.442588 42 H 7.036553 6.029466 8.306985 15.014322 6.979265 43 H 6.656177 5.978970 7.432216 14.713295 6.893939 44 H 3.259954 3.978601 4.038763 10.910602 4.128326 45 H 2.506883 4.192597 2.724914 9.139403 3.744308 46 H 5.565101 6.844482 2.972826 9.620298 6.558381 47 H 6.612048 7.847643 3.467760 10.532153 7.686546 48 H 6.028852 6.828320 4.173108 11.315490 6.889987 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757846 2.549512 1.560284 0.000000 15 C 5.823323 3.914570 2.549920 1.534528 0.000000 16 C 5.431430 2.956385 2.519683 1.506434 2.483362 17 C 7.213048 4.762389 4.813709 3.913962 4.678824 18 C 6.666189 4.352933 4.273118 3.670947 4.347254 19 C 10.383326 8.933440 8.947537 8.927205 9.260038 20 C 7.384696 5.330361 5.292972 4.938427 5.479186 21 C 8.371013 6.359995 6.527515 6.144263 6.769299 22 C 9.254018 7.440826 7.598719 7.344156 7.883415 23 C 9.254818 7.635193 7.637351 7.540660 7.922996 24 C 8.372428 6.804402 6.617745 6.603142 6.862466 25 C 7.391654 5.607118 5.360143 5.240015 5.551688 26 C 3.205163 2.505048 1.524031 2.531403 3.009777 27 C 3.568177 3.563119 2.535887 3.625758 3.681614 28 C 4.203043 4.693196 3.806573 4.771996 4.693535 29 C 4.523692 5.048764 4.346820 5.122780 5.147429 30 C 4.237491 4.365211 3.842853 4.415302 4.689003 31 C 3.584144 3.090220 2.554047 3.111839 3.649203 32 H 3.129568 4.454426 5.178356 6.606809 7.553480 33 H 1.081597 2.861584 3.525869 4.817418 5.837192 34 H 4.281849 2.622221 1.931533 2.536915 3.106714 35 H 4.895389 2.768318 2.165950 1.093334 2.160867 36 H 8.138425 5.720329 5.872002 4.950008 5.679413 37 H 8.606607 6.502833 6.806550 6.303109 7.046347 38 H 10.092323 8.299544 8.558219 8.276057 8.865631 39 H 8.626659 7.271547 6.969369 7.084824 7.205616 40 H 6.838737 5.127696 4.648740 4.614744 4.772515 41 H 3.859478 3.810869 2.736482 3.877213 3.825177 42 H 5.346911 6.093339 5.429672 6.175237 6.117892 43 H 4.902173 5.042144 4.687620 5.084948 5.405957 44 H 2.748663 1.091606 2.187454 2.818659 4.240887 45 H 3.314489 1.091668 2.179275 2.761072 4.184078 46 H 5.981088 4.192751 2.765395 2.163005 1.091741 47 H 6.787350 4.713555 3.502545 2.171211 1.092239 48 H 5.787571 4.240501 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610190 5.704017 0.000000 20 C 3.595350 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721980 1.400482 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538796 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757125 2.486618 3.724069 1.399826 26 C 3.861386 6.237263 5.764051 10.336361 6.786031 27 C 4.890334 7.259061 6.597025 10.623148 7.434023 28 C 6.140718 8.543337 7.946924 11.972662 8.815748 29 C 6.575365 8.973363 8.566076 12.990142 9.583940 30 C 5.852802 8.173535 7.947322 12.764386 9.096521 31 C 4.503731 6.807720 6.584547 11.501029 7.754057 32 H 6.771834 7.995985 7.091456 8.940766 7.186845 33 H 5.693860 7.604654 7.196167 11.288489 8.065662 34 H 2.522473 4.278914 3.262421 7.142201 3.856190 35 H 2.120274 4.255642 4.327231 9.806264 5.702962 36 H 3.489925 1.079692 2.208382 6.599954 2.934399 37 H 4.817356 2.737932 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877934 4.636271 2.673106 3.405342 40 H 3.772835 4.023320 2.683259 4.600322 2.149140 41 H 4.929959 7.191076 6.352624 9.895169 7.004766 42 H 7.641056 10.040342 9.644634 14.016565 10.657957 43 H 6.484415 8.709535 8.627262 13.634120 9.850256 44 H 3.351596 5.078069 4.946085 9.821013 6.065585 45 H 2.564222 3.917432 3.498404 8.054329 4.423348 46 H 2.756045 4.794583 4.179175 8.561067 5.074687 47 H 2.696662 4.495638 4.398057 9.428255 5.583257 48 H 3.437404 5.712076 5.401919 10.235659 6.524934 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043166 9.094189 9.062693 7.972195 6.755474 27 C 8.751705 9.673148 9.446139 8.242723 7.147623 28 C 10.133501 11.059487 10.815952 9.594861 8.519491 29 C 10.860038 11.885015 11.770834 10.608566 9.453303 30 C 10.304275 11.426035 11.472676 10.406435 9.166410 31 C 8.939916 10.082327 10.183440 9.165283 7.896536 32 H 7.977282 8.427389 8.140790 7.360434 6.849450 33 H 9.077002 10.046688 10.108138 9.211360 8.149040 34 H 5.175500 6.058441 5.889991 4.774820 3.598522 35 H 6.796191 8.068385 8.396184 7.547222 6.170880 36 H 2.926055 4.245386 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150990 40 H 3.395725 3.874526 3.393474 2.146624 1.083824 41 H 8.344024 9.150905 8.790045 7.531593 6.537548 42 H 11.939718 12.955289 12.815467 11.634122 10.498764 43 H 11.007177 12.180941 12.313823 11.297228 10.025334 44 H 7.008914 8.169842 8.492969 7.737025 6.502745 45 H 5.355592 6.449357 6.740553 6.029470 4.845773 46 H 6.432111 7.417473 7.287077 6.130056 4.898520 47 H 6.784361 7.936826 8.077386 7.109294 5.797357 48 H 7.829505 8.930519 8.921456 7.809930 6.527696 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720080 2.392786 1.384552 32 H 5.555767 5.486428 6.282379 7.062414 7.116594 33 H 3.026013 3.484122 3.852062 3.854831 3.435912 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739863 4.020292 4.968300 5.018283 4.062165 36 H 7.288099 8.332769 9.610352 10.006585 9.160137 37 H 8.325697 9.172530 10.535561 11.145376 10.466053 38 H 10.066713 10.690403 12.076600 12.870376 12.364812 39 H 8.213300 8.302479 9.607638 10.716254 10.653864 40 H 5.948237 6.225171 7.577996 8.564211 8.370356 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734897 3.973922 4.898685 4.949046 4.018691 45 H 3.456500 4.470857 5.686999 6.109060 5.412058 46 H 3.350404 3.701929 4.812332 5.528522 5.299713 47 H 4.010670 4.736857 5.666154 6.000055 5.444451 48 H 2.669738 3.181398 3.947200 4.292499 3.923326 31 32 33 34 35 31 C 0.000000 32 H 6.411536 0.000000 33 H 2.987866 4.162497 0.000000 34 H 4.436404 4.881024 4.865407 0.000000 35 H 2.792147 7.124612 4.746483 3.537604 0.000000 36 H 7.798874 8.815330 8.533802 5.318124 5.198803 37 H 9.084045 8.440398 9.244468 5.702670 6.800880 38 H 11.008033 9.191826 10.887745 7.081059 8.937808 39 H 9.484301 7.399995 9.494024 5.053181 8.091924 40 H 7.156030 6.464289 7.559757 2.810621 5.629112 41 H 3.371465 5.128754 4.055775 3.180201 4.515086 42 H 3.388367 7.825356 4.616164 6.935453 6.025876 43 H 2.133800 7.914543 3.969319 6.558044 4.529356 44 H 2.787705 5.163010 2.714195 3.617905 2.592947 45 H 4.094695 4.590170 3.807012 2.510084 3.091223 46 H 4.293690 7.291114 6.156108 2.657884 3.062331 47 H 4.447395 8.528197 6.766038 3.933975 2.517887 48 H 3.119825 7.773025 5.643913 3.751406 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309962 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746979 4.295629 4.958571 2.481847 0.000000 41 H 8.267794 8.877816 10.191179 7.486517 5.567717 42 H 11.068907 12.228512 13.944783 11.703280 9.590522 43 H 9.643798 11.082714 13.086146 11.599333 9.274030 44 H 5.965960 7.004323 8.971557 8.267289 6.075437 45 H 4.824952 5.459910 7.269933 6.604427 4.538249 46 H 5.807200 6.867834 8.445847 6.358080 4.011299 47 H 5.388613 6.974383 8.872145 7.525423 5.128654 48 H 6.710534 8.108401 9.923078 8.076523 5.683581 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466639 5.945769 4.491578 0.000000 45 H 4.550928 7.164022 6.059300 1.779292 0.000000 46 H 3.530802 6.493108 6.136222 4.755739 4.369442 47 H 4.902370 6.922404 6.029085 4.927150 4.844575 48 H 3.520044 5.196630 4.635357 4.446893 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367505 0.0722973 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1212618747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000044 0.000013 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2511. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2511. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000230 -0.000004460 -0.000002103 2 9 -0.000001175 -0.000001868 -0.000000485 3 9 0.000001875 0.000004357 0.000001601 4 8 0.000000687 0.000001234 0.000000461 5 7 -0.000002625 0.000000846 0.000001533 6 7 -0.000003170 0.000002016 0.000001916 7 7 -0.000004103 0.000003268 0.000002736 8 7 0.000000923 -0.000001094 -0.000000810 9 7 0.000001301 0.000001550 0.000000461 10 6 -0.000003917 0.000003132 0.000002751 11 6 -0.000003291 0.000002054 0.000001926 12 6 -0.000002022 -0.000000138 0.000000524 13 6 0.000000220 -0.000000154 0.000000013 14 6 0.000000717 -0.000001542 -0.000001126 15 6 0.000002869 -0.000001220 -0.000001543 16 6 0.000000739 -0.000002263 -0.000001261 17 6 0.000000025 -0.000003960 -0.000002000 18 6 0.000000375 -0.000002228 -0.000001286 19 6 0.000000748 0.000001104 -0.000000172 20 6 0.000000534 -0.000001429 -0.000000942 21 6 -0.000000176 -0.000002291 -0.000000892 22 6 0.000000063 -0.000001507 -0.000000718 23 6 0.000001064 0.000000043 -0.000000183 24 6 0.000001702 0.000000917 0.000000109 25 6 0.000001593 0.000000132 -0.000000395 26 6 0.000000158 0.000000702 0.000000326 27 6 0.000001012 0.000002261 0.000000752 28 6 0.000001392 0.000002797 0.000000865 29 6 0.000000455 0.000001872 0.000000856 30 6 -0.000000187 0.000000308 0.000000135 31 6 -0.000000379 -0.000000297 -0.000000076 32 1 -0.000004102 0.000004196 0.000003318 33 1 -0.000003545 0.000001299 0.000001732 34 1 0.000000785 0.000000902 0.000000221 35 1 0.000000316 -0.000002448 -0.000001286 36 1 -0.000000271 -0.000004912 -0.000002357 37 1 -0.000000893 -0.000003505 -0.000001429 38 1 -0.000000612 -0.000002089 -0.000000889 39 1 0.000002322 0.000002207 0.000000316 40 1 0.000002062 0.000000766 -0.000000257 41 1 0.000001520 0.000002991 0.000001039 42 1 0.000000752 0.000002370 0.000000929 43 1 -0.000000695 -0.000000524 -0.000000023 44 1 -0.000002622 -0.000001285 0.000000203 45 1 -0.000002237 -0.000000921 0.000000213 46 1 0.000003434 -0.000000207 -0.000001158 47 1 0.000003510 -0.000002247 -0.000002194 48 1 0.000003099 -0.000000734 -0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004912 RMS 0.000001856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000544 RMS 0.000000099 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= 0.00D+00 DEPred=-5.40D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.28932772D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616923D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-9.394775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.933930 6.651611 2 9 0 -2.033477 10.791910 2.892959 3 9 0 2.330413 9.570818 -0.073287 4 8 0 1.107532 8.410813 4.416110 5 7 0 1.140008 11.152595 5.064398 6 7 0 2.168764 10.875867 5.890120 7 7 0 2.738564 12.508499 4.434614 8 7 0 -0.478885 7.355821 6.488327 9 7 0 3.707031 4.241768 12.056739 10 6 0 3.100312 11.713466 5.476470 11 6 0 1.500105 12.121372 4.200899 12 6 0 -0.086688 10.387066 5.130335 13 6 0 -0.047052 9.169778 4.171166 14 6 0 -1.327782 8.298336 4.357731 15 6 0 -1.293634 7.068926 3.440037 16 6 0 -1.457895 7.852532 5.790797 17 6 0 -2.195292 7.250075 8.027564 18 6 0 -0.874484 7.014101 7.766710 19 6 0 2.936097 4.714066 11.333937 20 6 0 0.108859 6.431828 8.698275 21 6 0 -0.140726 6.388284 10.075651 22 6 0 0.780874 5.823558 10.942998 23 6 0 1.975868 5.299602 10.436805 24 6 0 2.241304 5.347038 9.064435 25 6 0 1.310579 5.910825 8.204377 26 6 0 0.048631 9.668732 2.734309 27 6 0 1.163725 9.371492 1.952145 28 6 0 1.248223 9.869679 0.660838 29 6 0 0.260966 10.664965 0.101230 30 6 0 -0.856147 10.968343 0.872978 31 6 0 -0.940070 10.468440 2.161403 32 1 0 4.072612 11.757295 5.945560 33 1 0 0.833796 12.504628 3.439979 34 1 0 1.010897 8.011544 5.298132 35 1 0 -2.196973 8.913821 4.110622 36 1 0 -2.752118 7.042011 8.928889 37 1 0 -1.053413 6.815250 10.477729 38 1 0 0.587720 5.792816 12.009292 39 1 0 3.170542 4.941142 8.680832 40 1 0 1.505622 5.946042 7.138829 41 1 0 1.961085 8.762091 2.357464 42 1 0 0.371475 11.034097 -0.911203 43 1 0 -1.661408 11.585905 0.492856 44 1 0 -0.929898 11.037468 4.890387 45 1 0 -0.180546 10.044649 6.162653 46 1 0 -0.400390 6.477147 3.649348 47 1 0 -2.176704 6.447465 3.604230 48 1 0 -1.274014 7.375113 2.391678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812507 0.000000 3 F 8.713656 5.416015 0.000000 4 O 4.668739 4.225582 4.795387 0.000000 5 N 5.451309 3.862156 5.505896 2.817570 0.000000 6 N 5.964366 5.162253 6.106677 3.061929 1.347863 7 N 7.638966 5.300542 5.396084 4.410401 2.188717 8 N 2.556079 5.210580 7.473496 2.814926 4.366221 9 N 9.345680 12.642494 13.320337 9.083917 10.160806 10 C 7.241139 5.820617 5.998624 4.000382 2.080186 11 C 6.592668 3.995544 5.046128 3.737469 1.346785 12 C 4.075225 2.993282 5.795370 2.416992 1.447469 13 C 4.023039 2.865486 4.881450 1.403242 2.477607 14 C 2.840744 2.976823 5.885195 2.438608 3.838771 15 C 3.721621 3.835006 5.633527 2.918728 5.023695 16 C 1.736112 4.167577 7.189663 2.963588 4.262296 17 C 1.717803 6.239787 9.565125 5.029766 5.927414 18 C 2.540271 6.274436 8.847243 4.135905 5.337396 19 C 8.191179 11.527661 12.412882 8.053938 9.164481 20 C 3.985440 7.569783 9.577518 4.821894 6.045988 21 C 4.698978 8.635131 10.919523 6.138336 7.032183 22 C 6.073634 9.869560 11.738891 7.028574 7.942641 23 C 6.757474 10.156274 11.350375 6.832452 7.988676 24 C 6.293041 9.274023 10.067086 5.681469 7.135660 25 C 4.977015 7.951029 9.107982 4.543362 6.112669 26 C 5.237075 2.371049 3.619214 2.352039 2.970230 27 C 6.417514 3.622820 2.345904 2.645219 3.585947 28 C 7.574563 4.074608 1.341414 4.031148 4.587911 29 C 7.795024 3.615845 2.347386 4.941262 5.063945 30 C 6.858619 2.344687 3.605920 4.790697 4.646137 31 C 5.538904 1.354749 4.061480 3.675623 3.636231 32 H 8.038761 6.894539 6.636449 4.725448 3.121262 33 H 6.754579 3.384359 4.815614 4.217474 2.135532 34 H 4.199134 4.773207 5.746703 0.972994 3.152381 35 H 2.829166 2.244249 6.199513 3.356500 4.130041 36 H 2.454820 7.142173 10.642657 6.093906 6.854184 37 H 4.420244 8.619924 11.417853 6.630138 7.275150 38 H 6.774906 10.722366 12.778849 8.048635 8.789983 39 H 7.120351 9.737185 9.938527 5.872179 7.468856 40 H 4.915381 7.350855 8.113809 3.694154 5.616506 41 H 6.586031 4.512588 2.588242 2.256097 3.703535 42 H 8.827706 4.507116 2.584710 5.983617 6.025985 43 H 7.277520 2.555261 4.507296 5.756749 5.379097 44 H 4.107173 2.295191 6.117086 3.357882 2.080396 45 H 3.526801 3.831794 6.739167 2.716427 2.043911 46 H 4.207692 4.675070 5.557526 2.569206 5.122013 47 H 3.480655 4.404615 6.602542 3.911533 5.938933 48 H 4.616625 3.535897 4.887644 3.292835 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445067 6.412473 0.000000 9 N 9.187204 11.285990 7.630624 0.000000 10 C 1.319265 1.359560 5.729187 9.974684 0.000000 11 C 2.202693 1.318434 5.644396 11.343408 2.086656 12 C 2.429663 3.600910 3.344609 10.006601 3.469311 13 C 3.282587 4.356158 2.974249 10.027995 4.252066 14 C 4.606269 5.853763 2.479597 10.053845 5.702868 15 C 5.699465 6.843738 3.168311 10.356014 6.710110 16 C 4.722613 6.413074 1.300666 8.886851 5.981878 17 C 6.063003 8.056254 2.307917 7.753811 7.380607 18 C 5.262716 7.371932 1.381135 6.861521 6.567209 19 C 8.257828 10.411189 6.490062 1.157518 9.128444 20 C 5.646098 7.875283 2.466389 5.387253 6.872010 21 C 6.556738 8.807306 3.730867 4.830888 7.746894 22 C 7.278986 9.533103 4.876362 3.507831 8.363835 23 C 7.197519 9.411492 5.083731 2.596175 8.185777 24 C 6.375695 8.542191 4.250996 3.510536 7.358179 25 C 5.544719 7.731724 2.869673 4.834194 6.656971 26 C 3.988895 4.265096 4.440776 11.390502 4.584009 27 C 4.333693 4.299254 5.228580 11.614013 4.653610 28 C 5.404184 4.840028 6.577387 12.945489 5.479060 29 C 6.098805 5.321215 7.231378 14.002394 6.168829 30 C 5.859211 5.289544 6.687659 13.825553 6.115629 31 C 4.871774 4.781389 5.350081 12.581124 5.372565 32 H 2.098720 2.151035 6.354817 9.693467 1.080432 33 H 3.230820 2.148826 6.125829 12.279206 3.148068 34 H 3.145704 4.894191 2.016429 8.195067 4.254608 35 H 5.106456 6.114425 3.321547 10.946512 6.145306 36 H 6.938851 8.957041 3.349986 7.703598 8.245765 37 H 6.922224 9.127508 4.066648 5.637190 8.139935 38 H 8.110571 10.349022 5.836238 3.483978 9.167605 39 H 6.634198 8.688030 4.894493 3.489082 7.492479 40 H 5.128568 7.204080 2.519701 5.651247 6.210448 41 H 4.121994 4.353688 4.999508 10.842397 4.442595 42 H 7.036568 6.029488 8.306978 15.014300 6.979288 43 H 6.656188 5.978995 7.432204 14.713256 6.893958 44 H 3.259953 3.978602 4.038732 10.910512 4.128325 45 H 2.506882 4.192597 2.724861 9.139308 3.744306 46 H 5.565101 6.844478 2.972883 9.620398 6.558379 47 H 6.612044 7.847645 3.467812 10.532253 7.686544 48 H 6.028855 6.828325 4.173145 11.315568 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332640 1.550279 0.000000 14 C 4.757851 2.549514 1.560284 0.000000 15 C 5.823324 3.914572 2.549921 1.534528 0.000000 16 C 5.431439 2.956396 2.519686 1.506435 2.483362 17 C 7.213103 4.762442 4.813730 3.913961 4.678803 18 C 6.666176 4.352928 4.273116 3.670950 4.347273 19 C 10.383183 8.933355 8.947504 8.927211 9.260110 20 C 7.384637 5.330322 5.292957 4.938432 5.479228 21 C 8.370982 6.359978 6.527513 6.144266 6.769330 22 C 9.253953 7.440787 7.598707 7.344160 7.883460 23 C 9.254697 7.635119 7.637322 7.540666 7.923062 24 C 8.372274 6.804306 6.617703 6.603151 6.862546 25 C 7.391526 5.607033 5.360105 5.240023 5.551762 26 C 3.205169 2.505046 1.524031 2.531403 3.009771 27 C 3.568178 3.563119 2.535888 3.625757 3.681609 28 C 4.203047 4.693195 3.806574 4.771995 4.693528 29 C 4.523702 5.048761 4.346820 5.122778 5.147418 30 C 4.237506 4.365207 3.842853 4.415301 4.688991 31 C 3.584158 3.090217 2.554047 3.111837 3.649193 32 H 3.129567 4.454425 5.178354 6.606803 7.553479 33 H 1.081597 2.861584 3.525869 4.817424 5.837192 34 H 4.281814 2.622204 1.931531 2.536931 3.106751 35 H 4.895398 2.768315 2.165950 1.093334 2.160866 36 H 8.138501 5.720395 5.872027 4.950007 5.679383 37 H 8.606624 6.502849 6.806563 6.303110 7.046358 38 H 10.092277 8.299518 8.558213 8.276059 8.865668 39 H 8.626463 7.271428 6.969315 7.084834 7.205710 40 H 6.838580 5.127591 4.648687 4.614755 4.772605 41 H 3.859473 3.810870 2.736483 3.877213 3.825175 42 H 5.346921 6.093336 5.429671 6.175235 6.117881 43 H 4.902191 5.042140 4.687620 5.084946 5.405944 44 H 2.748664 1.091605 2.187455 2.818666 4.240889 45 H 3.314490 1.091668 2.179275 2.761069 4.184080 46 H 5.981085 4.192755 2.765394 2.163005 1.091741 47 H 6.787353 4.713557 3.502546 2.171211 1.092239 48 H 5.787572 4.240500 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229739 0.000000 21 C 4.715817 3.026316 2.502250 3.721979 1.400483 22 C 5.972771 4.403666 3.774442 2.455359 2.420822 23 C 6.316136 5.196861 4.265375 1.438658 2.791083 24 C 5.538798 4.937615 3.764483 2.456426 2.420365 25 C 4.154521 3.757125 2.486619 3.724068 1.399826 26 C 3.861388 6.237278 5.764050 10.336333 6.786020 27 C 4.890335 7.259071 6.597026 10.623132 7.434019 28 C 6.140719 8.543346 7.946926 11.972648 8.815745 29 C 6.575365 8.973374 8.566075 12.990121 9.583933 30 C 5.852804 8.173549 7.947320 12.764355 9.096509 31 C 4.503733 6.807737 6.584544 11.500994 7.754043 32 H 6.771826 7.996023 7.091420 8.940545 7.186750 33 H 5.693872 7.604711 7.196159 11.288361 8.065613 34 H 2.522486 4.278934 3.262427 7.142178 3.856183 35 H 2.120273 4.255641 4.327227 9.806254 5.702956 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737932 2.724185 4.589581 2.159709 38 H 6.862700 5.071777 4.650708 2.671082 3.405947 39 H 6.184733 5.877934 4.636272 2.673106 3.405342 40 H 3.772841 4.023321 2.683261 4.600321 2.149141 41 H 4.929958 7.191084 6.352626 9.895161 7.004766 42 H 7.641057 10.040352 9.644634 14.016545 10.657951 43 H 6.484417 8.709551 8.627259 13.634085 9.850241 44 H 3.351617 5.078134 4.946088 9.820930 6.065554 45 H 2.564230 3.917491 3.498395 8.054239 4.423303 46 H 2.756049 4.794566 4.179205 8.561163 5.074747 47 H 2.696660 4.495599 4.398078 9.428349 5.583309 48 H 3.437404 5.712057 5.401937 10.235732 6.524974 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407411 1.399561 0.000000 24 C 2.789412 2.426711 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043165 9.094181 9.062670 7.972162 6.755444 27 C 8.751712 9.673151 9.446127 8.242699 7.147600 28 C 10.133509 11.059490 10.815942 9.594839 8.519472 29 C 10.860038 11.885010 11.770816 10.608541 9.453281 30 C 10.304268 11.426020 11.472651 10.406404 9.166384 31 C 8.939907 10.082310 10.183411 9.165247 7.896506 32 H 7.977227 8.427287 8.140602 7.360195 6.849255 33 H 9.076976 10.046631 10.108031 9.211226 8.148929 34 H 5.175509 6.058441 5.889971 4.774781 3.598484 35 H 6.796180 8.068374 8.396176 7.547219 6.170878 36 H 2.926054 4.245386 5.259625 5.274996 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150391 1.084084 2.154746 3.406647 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150989 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344038 9.150916 8.790039 7.531571 6.537527 42 H 11.939719 12.955285 12.815451 11.634099 10.498745 43 H 11.007166 12.180922 12.313793 11.297194 10.025308 44 H 7.008900 8.169804 8.492899 7.736938 6.502672 45 H 5.355572 6.449313 6.740472 6.029366 4.845678 46 H 6.432160 7.417539 7.287166 6.130160 4.898615 47 H 6.784393 7.936878 8.077470 7.109401 5.797455 48 H 7.829534 8.930563 8.921522 7.810009 6.527766 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555777 5.486442 6.282401 7.062438 7.116615 33 H 3.026014 3.484114 3.852056 3.854834 3.435924 34 H 3.200846 3.615030 5.001348 5.883097 5.640080 35 H 2.739866 4.020296 4.968305 5.018286 4.062168 36 H 7.288119 8.332783 9.610365 10.006600 9.160157 37 H 8.325708 9.172549 10.535579 11.145386 10.466056 38 H 10.066710 10.690412 12.076609 12.870375 12.364801 39 H 8.213256 8.302442 9.607606 10.716219 10.653824 40 H 5.948197 6.225134 7.577965 8.564182 8.370326 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734891 3.973915 4.898676 4.949034 4.018680 45 H 3.456498 4.470859 5.687000 6.109057 5.412052 46 H 3.350393 3.701917 4.812317 5.528504 5.299697 47 H 4.010666 4.736854 5.666148 6.000046 5.444442 48 H 2.669733 3.181398 3.947195 4.292487 3.923310 31 32 33 34 35 31 C 0.000000 32 H 6.411551 0.000000 33 H 2.987879 4.162497 0.000000 34 H 4.436404 4.880975 4.865378 0.000000 35 H 2.792149 7.124608 4.746495 3.537614 0.000000 36 H 7.798897 8.815390 8.533879 5.318146 5.198803 37 H 9.084048 8.440408 9.244485 5.702694 6.800866 38 H 11.008020 9.191753 10.887704 7.081066 8.937795 39 H 9.484256 7.399688 9.493853 5.053127 8.091923 40 H 7.155995 6.464054 7.559623 2.810555 5.629117 41 H 3.371464 5.128765 4.055762 3.180205 4.515089 42 H 3.388367 7.825384 4.616166 6.935455 6.025879 43 H 2.133801 7.914566 3.969336 6.558044 4.529359 44 H 2.787696 5.163008 2.714195 3.617894 2.592949 45 H 4.094689 4.590168 3.807012 2.510070 3.091210 46 H 4.293676 7.291111 6.156101 2.657930 3.062330 47 H 4.447387 8.528193 6.766041 3.934011 2.517888 48 H 3.119810 7.773031 5.643910 3.751444 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309962 0.000000 38 H 4.712101 2.466652 0.000000 39 H 6.289125 4.958117 4.298252 0.000000 40 H 4.746979 4.295629 4.958571 2.481845 0.000000 41 H 8.267804 8.877842 10.191197 7.486482 5.567677 42 H 11.068920 12.228522 13.944783 11.703248 9.590496 43 H 9.643821 11.082712 13.086128 11.599292 9.274001 44 H 5.966042 7.004340 8.971530 8.267181 6.075350 45 H 4.825027 5.459927 7.269904 6.604302 4.538134 46 H 5.807172 6.867863 8.445906 6.358199 4.011413 47 H 5.388560 6.974385 8.872185 7.525552 5.128776 48 H 6.710505 8.108411 9.923115 8.076618 5.683667 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945757 4.491566 0.000000 45 H 4.550934 7.164019 6.059292 1.779292 0.000000 46 H 3.530793 6.493089 6.136206 4.755742 4.369451 47 H 4.902368 6.922395 6.029075 4.927155 4.844575 48 H 3.520049 5.196617 4.635339 4.446887 4.747878 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367494 0.0722982 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1223344188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000081 -0.000034 0.000031 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1456. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1107 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000324 -0.000004323 -0.000002194 2 9 -0.000001194 -0.000001792 -0.000000650 3 9 0.000002105 0.000004360 0.000001415 4 8 0.000000793 0.000001191 0.000000254 5 7 -0.000003284 0.000001343 0.000001329 6 7 -0.000002758 0.000002116 0.000001767 7 7 -0.000003865 0.000002898 0.000003052 8 7 0.000000605 -0.000001427 -0.000000872 9 7 0.000001037 0.000001660 0.000000230 10 6 -0.000003442 0.000003474 0.000002854 11 6 -0.000004017 0.000001436 0.000002200 12 6 -0.000001835 -0.000000768 0.000000293 13 6 -0.000000472 0.000000379 0.000000082 14 6 0.000001386 -0.000001582 -0.000000969 15 6 0.000002813 -0.000001078 -0.000001290 16 6 0.000000337 -0.000002229 -0.000001306 17 6 -0.000000043 -0.000003857 -0.000001803 18 6 0.000000505 -0.000002325 -0.000001267 19 6 0.000001468 0.000000664 0.000000469 20 6 0.000000652 -0.000001474 -0.000000778 21 6 -0.000000111 -0.000002219 -0.000001311 22 6 0.000000105 -0.000001530 -0.000000882 23 6 0.000000742 0.000000193 -0.000000220 24 6 0.000001504 0.000000991 -0.000000028 25 6 0.000001338 0.000000177 -0.000000363 26 6 0.000000325 0.000000541 0.000000108 27 6 0.000001178 0.000002135 0.000000792 28 6 0.000000802 0.000002870 0.000001307 29 6 0.000000845 0.000001870 0.000000496 30 6 -0.000000207 0.000000195 0.000000358 31 6 -0.000000502 -0.000000204 -0.000000011 32 1 -0.000004026 0.000004255 0.000003350 33 1 -0.000003473 0.000001409 0.000001646 34 1 0.000000564 0.000000884 0.000000200 35 1 0.000000346 -0.000002393 -0.000001373 36 1 -0.000000246 -0.000004876 -0.000002306 37 1 -0.000000932 -0.000003411 -0.000001429 38 1 -0.000000542 -0.000002100 -0.000000820 39 1 0.000002353 0.000002145 0.000000374 40 1 0.000002042 0.000000794 -0.000000294 41 1 0.000001494 0.000003109 0.000001023 42 1 0.000000713 0.000002350 0.000000977 43 1 -0.000000760 -0.000000540 -0.000000046 44 1 -0.000002672 -0.000001211 0.000000072 45 1 -0.000002129 -0.000000763 0.000000374 46 1 0.000003484 -0.000000184 -0.000001214 47 1 0.000003486 -0.000002330 -0.000002217 48 1 0.000003166 -0.000000824 -0.000001379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004876 RMS 0.000001856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000101 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= -2.73D-12 DEPred=-9.39D-11 R= 2.90D-02 Trust test= 2.90D-02 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-9.18265839D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70217 0.29783 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 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0.00000 -0.00031 D98 -3.13493 0.00000 -0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 -0.00000 0.00000 0.00000 0.00000 3.13849 D100 0.00387 0.00000 -0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 0.00000 0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 -0.00000 0.00000 -0.00000 0.02451 D103 -0.00061 0.00000 -0.00000 0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 0.00000 -0.00000 0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.817072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963357 7.933970 6.651628 2 9 0 -2.033481 10.791898 2.892945 3 9 0 2.330427 9.570817 -0.073278 4 8 0 1.107536 8.410827 4.416120 5 7 0 1.139993 11.152615 5.064394 6 7 0 2.168750 10.875899 5.890119 7 7 0 2.738541 12.508525 4.434603 8 7 0 -0.478883 7.355817 6.488330 9 7 0 3.707018 4.241712 12.056724 10 6 0 3.100293 11.713503 5.476465 11 6 0 1.500085 12.121389 4.200889 12 6 0 -0.086697 10.387076 5.130331 13 6 0 -0.047051 9.169785 4.171169 14 6 0 -1.327775 8.298336 4.357735 15 6 0 -1.293617 7.068920 3.440050 16 6 0 -1.457889 7.852541 5.790803 17 6 0 -2.195280 7.250111 8.027579 18 6 0 -0.874479 7.014112 7.766717 19 6 0 2.936087 4.714022 11.333926 20 6 0 0.108861 6.431826 8.698278 21 6 0 -0.140716 6.388288 10.075655 22 6 0 0.780880 5.823549 10.942997 23 6 0 1.975862 5.299572 10.436798 24 6 0 2.241291 5.347001 9.064427 25 6 0 1.310570 5.910801 8.204373 26 6 0 0.048634 9.668731 2.734308 27 6 0 1.163733 9.371493 1.952150 28 6 0 1.248233 9.869674 0.660841 29 6 0 0.260973 10.664951 0.101225 30 6 0 -0.856145 10.968326 0.872968 31 6 0 -0.940070 10.468430 2.161395 32 1 0 4.072592 11.757342 5.945557 33 1 0 0.833775 12.504635 3.439965 34 1 0 1.010897 8.011553 5.298139 35 1 0 -2.196969 8.913815 4.110619 36 1 0 -2.752104 7.042062 8.928910 37 1 0 -1.053393 6.815271 10.477738 38 1 0 0.587732 5.792813 12.009293 39 1 0 3.170520 4.941090 8.680819 40 1 0 1.505606 5.946013 7.138824 41 1 0 1.961095 8.762100 2.357476 42 1 0 0.371483 11.034079 -0.911209 43 1 0 -1.661408 11.585881 0.492838 44 1 0 -0.929912 11.037471 4.890378 45 1 0 -0.180554 10.044664 6.162651 46 1 0 -0.400370 6.477148 3.649368 47 1 0 -2.176683 6.447454 3.604244 48 1 0 -1.273996 7.375099 2.391689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812496 0.000000 3 F 8.713654 5.416015 0.000000 4 O 4.668732 4.225583 4.795386 0.000000 5 N 5.451281 3.862156 5.505895 2.817572 0.000000 6 N 5.964341 5.162253 6.106675 3.061932 1.347863 7 N 7.638939 5.300539 5.396080 4.410402 2.188717 8 N 2.556079 5.210588 7.473496 2.814929 4.366238 9 N 9.345680 12.642512 13.320334 9.083923 10.160850 10 C 7.241114 5.820616 5.998620 4.000384 2.080186 11 C 6.592640 3.995541 5.046126 3.737470 1.346784 12 C 4.075199 2.993284 5.795370 2.416992 1.447469 13 C 4.023028 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885195 2.438607 3.838770 15 C 3.721636 3.835009 5.633529 2.918727 5.023695 16 C 1.736111 4.167578 7.189663 2.963587 4.262294 17 C 1.717803 6.239784 9.565123 5.029761 5.927399 18 C 2.540270 6.274441 8.847241 4.135904 5.337402 19 C 8.191179 11.527677 12.412879 8.053943 9.164522 20 C 3.985440 7.569792 9.577515 4.821895 6.046007 21 C 4.698978 8.635141 10.919517 6.138333 7.032195 22 C 6.073635 9.869573 11.738885 7.028573 7.942663 23 C 6.757474 10.156289 11.350372 6.832457 7.988712 24 C 6.293041 9.274038 10.067085 5.681478 7.135704 25 C 4.977015 7.951041 9.107981 4.543370 6.112706 26 C 5.237067 2.371049 3.619214 2.352039 2.970231 27 C 6.417510 3.622820 2.345904 2.645219 3.585947 28 C 7.574560 4.074608 1.341414 4.031147 4.587911 29 C 7.795020 3.615845 2.347386 4.941261 5.063945 30 C 6.858613 2.344686 3.605920 4.790697 4.646136 31 C 5.538896 1.354749 4.061480 3.675623 3.636231 32 H 8.038736 6.894538 6.636445 4.725452 3.121263 33 H 6.754552 3.384355 4.815613 4.217474 2.135532 34 H 4.199124 4.773208 5.746702 0.972994 3.152392 35 H 2.829164 2.244250 6.199513 3.356499 4.130040 36 H 2.454820 7.142168 10.642655 6.093900 6.854163 37 H 4.420245 8.619932 11.417846 6.630130 7.275149 38 H 6.774907 10.722379 12.778842 8.048631 8.790000 39 H 7.120350 9.737201 9.938528 5.872192 7.468910 40 H 4.915380 7.350866 8.113812 3.694169 5.616550 41 H 6.586028 4.512588 2.588242 2.256096 3.703535 42 H 8.827703 4.507116 2.584710 5.983616 6.025985 43 H 7.277514 2.555261 4.507296 5.756749 5.379097 44 H 4.107142 2.295193 6.117087 3.357882 2.080396 45 H 3.526772 3.831798 6.739166 2.716426 2.043910 46 H 4.207707 4.675072 5.557529 2.569204 5.122013 47 H 3.480680 4.404617 6.602545 3.911531 5.938933 48 H 4.616640 3.535900 4.887647 3.292833 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445087 6.412489 0.000000 9 N 9.187259 11.286048 7.630625 0.000000 10 C 1.319265 1.359560 5.729206 9.974747 0.000000 11 C 2.202693 1.318435 5.644411 11.343456 2.086656 12 C 2.429664 3.600910 3.344623 10.006632 3.469312 13 C 3.282589 4.356157 2.974255 10.028006 4.252067 14 C 4.606270 5.853762 2.479595 10.053844 5.702869 15 C 5.699466 6.843737 3.168298 10.355990 6.710111 16 C 4.722613 6.413072 1.300666 8.886851 5.981878 17 C 6.062989 8.056239 2.307917 7.753812 7.380592 18 C 5.262724 7.371938 1.381134 6.861521 6.567217 19 C 8.257879 10.411242 6.490062 1.157518 9.128502 20 C 5.646122 7.875304 2.466388 5.387253 6.872034 21 C 6.556752 8.807320 3.730867 4.830888 7.746909 22 C 7.279011 9.533128 4.876362 3.507831 8.363863 23 C 7.197563 9.411537 5.083731 2.596176 8.185826 24 C 6.375752 8.542245 4.250995 3.510536 7.358240 25 C 5.544767 7.731767 2.869672 4.834194 6.657021 26 C 3.988896 4.265094 4.440779 11.390511 4.584009 27 C 4.333693 4.299251 5.228581 11.614016 4.653608 28 C 5.404183 4.840024 6.577388 12.945491 5.479057 29 C 6.098804 5.321210 7.231381 14.002399 6.168826 30 C 5.859210 5.289539 6.687663 13.825563 6.115626 31 C 4.871774 4.781385 5.350086 12.581136 5.372563 32 H 2.098721 2.151035 6.354837 9.693539 1.080432 33 H 3.230820 2.148826 6.125841 12.279249 3.148068 34 H 3.145719 4.894201 2.016429 8.195075 4.254622 35 H 5.106457 6.114423 3.321549 10.946515 6.145306 36 H 6.938830 8.957019 3.349986 7.703599 8.245743 37 H 6.922222 9.127507 4.066648 5.637191 8.139933 38 H 8.110590 10.349043 5.836239 3.483979 9.167626 39 H 6.634268 8.688097 4.894492 3.489082 7.492556 40 H 5.128626 7.204131 2.519699 5.651248 6.210507 41 H 4.121994 4.353686 4.999507 10.842396 4.442594 42 H 7.036566 6.029483 8.306980 15.014304 6.979284 43 H 6.656187 5.978991 7.432208 14.713268 6.893956 44 H 3.259953 3.978602 4.038744 10.910544 4.128325 45 H 2.506882 4.192597 2.724879 9.139342 3.744307 46 H 5.565102 6.844477 2.972866 9.620367 6.558380 47 H 6.612046 7.847643 3.467795 10.532220 7.686545 48 H 6.028857 6.828324 4.173134 11.315544 6.889992 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823322 3.914571 2.549920 1.534528 0.000000 16 C 5.431436 2.956393 2.519685 1.506435 2.483362 17 C 7.213087 4.762428 4.813724 3.913962 4.678809 18 C 6.666180 4.352932 4.273117 3.670949 4.347267 19 C 10.383227 8.933384 8.947515 8.927209 9.260087 20 C 7.384655 5.330336 5.292961 4.938430 5.479214 21 C 8.370994 6.359988 6.527515 6.144265 6.769320 22 C 9.253976 7.440803 7.598712 7.344159 7.883445 23 C 9.254734 7.635145 7.637332 7.540664 7.923041 24 C 8.372318 6.804336 6.617715 6.603148 6.862521 25 C 7.391562 5.607060 5.360116 5.240020 5.551738 26 C 3.205167 2.505047 1.524031 2.531403 3.009772 27 C 3.568176 3.563119 2.535887 3.625757 3.681611 28 C 4.203045 4.693195 3.806574 4.771996 4.693530 29 C 4.523699 5.048762 4.346820 5.122779 5.147421 30 C 4.237503 4.365209 3.842853 4.415301 4.688994 31 C 3.584155 3.090218 2.554047 3.111838 3.649195 32 H 3.129567 4.454425 5.178355 6.606805 7.553480 33 H 1.081597 2.861584 3.525868 4.817422 5.837191 34 H 4.281823 2.622209 1.931531 2.536925 3.106740 35 H 4.895395 2.768314 2.165950 1.093334 2.160867 36 H 8.138479 5.720377 5.872020 4.950007 5.679391 37 H 8.606623 6.502849 6.806561 6.303110 7.046353 38 H 10.092295 8.299531 8.558217 8.276059 8.865655 39 H 8.626518 7.271464 6.969330 7.084830 7.205681 40 H 6.838622 5.127622 4.648701 4.614751 4.772578 41 H 3.859472 3.810869 2.736482 3.877213 3.825176 42 H 5.346918 6.093337 5.429672 6.175237 6.117884 43 H 4.902188 5.042141 4.687620 5.084947 5.405947 44 H 2.748664 1.091605 2.187455 2.818664 4.240888 45 H 3.314489 1.091668 2.179275 2.761069 4.184079 46 H 5.981083 4.192754 2.765394 2.163005 1.091741 47 H 6.787352 4.713556 3.502545 2.171211 1.092239 48 H 5.787572 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438658 2.791084 24 C 5.538798 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237274 5.764050 10.336341 6.786023 27 C 4.890335 7.259068 6.597025 10.623134 7.434018 28 C 6.140719 8.543344 7.946924 11.972650 8.815745 29 C 6.575366 8.973372 8.566075 12.990126 9.583935 30 C 5.852804 8.173547 7.947322 12.764364 9.096513 31 C 4.503733 6.807734 6.584546 11.501006 7.754048 32 H 6.771827 7.996009 7.091429 8.940611 7.186777 33 H 5.693869 7.604696 7.196163 11.288401 8.065629 34 H 2.522480 4.278926 3.262423 7.142184 3.856183 35 H 2.120273 4.255642 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737931 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772839 4.023321 2.683260 4.600321 2.149140 41 H 4.929958 7.191080 6.352623 9.895160 7.004763 42 H 7.641057 10.040350 9.644634 14.016549 10.657952 43 H 6.484418 8.709549 8.627261 13.634096 9.850247 44 H 3.351612 5.078118 4.946091 9.820960 6.065568 45 H 2.564227 3.917474 3.498401 8.054271 4.423321 46 H 2.756048 4.794571 4.179196 8.561133 5.074728 47 H 2.696660 4.495609 4.398070 9.428318 5.583291 48 H 3.437404 5.712062 5.401931 10.235709 6.524961 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043166 9.094184 9.062677 7.972170 6.755452 27 C 8.751709 9.673149 9.446128 8.242702 7.147604 28 C 10.133506 11.059488 10.815943 9.594842 8.519474 29 C 10.860039 11.885012 11.770820 10.608546 9.453285 30 C 10.304273 11.426026 11.472659 10.406412 9.166391 31 C 8.939912 10.082318 10.183421 9.165258 7.896515 32 H 7.977243 8.427317 8.140658 7.360264 6.849310 33 H 9.076988 10.046652 10.108065 9.211265 8.148961 34 H 5.175505 6.058440 5.889976 4.774791 3.598494 35 H 6.796184 8.068378 8.396179 7.547220 6.170879 36 H 2.926054 4.245386 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344032 9.150910 8.790037 7.531573 6.537529 42 H 11.939720 12.955286 12.815455 11.634103 10.498748 43 H 11.007172 12.180930 12.313803 11.297204 10.025315 44 H 7.008910 8.169822 8.492925 7.736967 6.502696 45 H 5.355583 6.449332 6.740502 6.029401 4.845709 46 H 6.432144 7.417518 7.287138 6.130128 4.898585 47 H 6.784381 7.936859 8.077442 7.109366 5.797423 48 H 7.829525 8.930549 8.921501 7.809985 6.527745 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555776 5.486441 6.282398 7.062434 7.116612 33 H 3.026012 3.484113 3.852054 3.854831 3.435920 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739866 4.020295 4.968304 5.018287 4.062168 36 H 7.288114 8.332779 9.610361 10.006597 9.160153 37 H 8.325707 9.172544 10.535574 11.145385 10.466059 38 H 10.066713 10.690409 12.076606 12.870376 12.364807 39 H 8.213267 8.302448 9.607610 10.716225 10.653833 40 H 5.948206 6.225140 7.577969 8.564186 8.370332 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734892 3.973916 4.898678 4.949037 4.018682 45 H 3.456499 4.470859 5.686999 6.109058 5.412054 46 H 3.350395 3.701918 4.812319 5.528507 5.299699 47 H 4.010667 4.736856 5.666150 6.000050 5.444445 48 H 2.669735 3.181399 3.947198 4.292491 3.923314 31 32 33 34 35 31 C 0.000000 32 H 6.411549 0.000000 33 H 2.987876 4.162497 0.000000 34 H 4.436404 4.880990 4.865385 0.000000 35 H 2.792149 7.124609 4.746491 3.537610 0.000000 36 H 7.798892 8.815369 8.533859 5.318137 5.198804 37 H 9.084051 8.440406 9.244486 5.702686 6.800872 38 H 11.008028 9.191776 10.887722 7.081064 8.937800 39 H 9.484268 7.399776 9.493901 5.053142 8.091923 40 H 7.156004 6.464120 7.559659 2.810572 5.629115 41 H 3.371464 5.128764 4.055762 3.180203 4.515089 42 H 3.388367 7.825379 4.616163 6.935454 6.025880 43 H 2.133801 7.914562 3.969332 6.558044 4.529360 44 H 2.787698 5.163009 2.714196 3.617898 2.592947 45 H 4.094691 4.590168 3.807012 2.510075 3.091211 46 H 4.293678 7.291113 6.156100 2.657916 3.062331 47 H 4.447390 8.528195 6.766040 3.933999 2.517889 48 H 3.119813 7.773032 5.643910 3.751434 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267800 8.877834 10.191190 7.486487 5.567684 42 H 11.068918 12.228521 13.944784 11.703253 9.590500 43 H 9.643817 11.082717 13.086137 11.599302 9.274007 44 H 5.966022 7.004342 8.971545 8.267215 6.075376 45 H 4.825005 5.459927 7.269919 6.604342 4.538170 46 H 5.807181 6.867853 8.445887 6.358162 4.011378 47 H 5.388574 6.974381 8.872170 7.525512 5.128738 48 H 6.710513 8.108407 9.923103 8.076588 5.683640 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945760 4.491569 0.000000 45 H 4.550932 7.164020 6.059295 1.779292 0.000000 46 H 3.530794 6.493092 6.136208 4.755741 4.369449 47 H 4.902370 6.922399 6.029078 4.927153 4.844574 48 H 3.520050 5.196621 4.635343 4.446887 4.747878 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367496 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219498666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000027 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 4.37D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000125 -0.000004337 -0.000002159 2 9 -0.000001155 -0.000001838 -0.000000588 3 9 0.000002008 0.000004350 0.000001487 4 8 0.000000766 0.000001260 0.000000324 5 7 -0.000002958 0.000001154 0.000001416 6 7 -0.000002927 0.000001979 0.000001855 7 7 -0.000004024 0.000003108 0.000002917 8 7 0.000000789 -0.000001249 -0.000000908 9 7 0.000001190 0.000001614 0.000000373 10 6 -0.000003694 0.000003321 0.000002762 11 6 -0.000003633 0.000001750 0.000002023 12 6 -0.000001955 -0.000000434 0.000000414 13 6 -0.000000124 0.000000104 0.000000007 14 6 0.000000996 -0.000001551 -0.000000996 15 6 0.000002836 -0.000001143 -0.000001408 16 6 0.000000443 -0.000002275 -0.000001314 17 6 -0.000000088 -0.000003940 -0.000001939 18 6 0.000000453 -0.000002272 -0.000001205 19 6 0.000000979 0.000000932 0.000000025 20 6 0.000000601 -0.000001443 -0.000000858 21 6 -0.000000157 -0.000002288 -0.000001032 22 6 0.000000166 -0.000001544 -0.000000810 23 6 0.000000937 0.000000115 -0.000000195 24 6 0.000001607 0.000000941 0.000000132 25 6 0.000001539 0.000000136 -0.000000374 26 6 0.000000270 0.000000666 0.000000205 27 6 0.000001048 0.000002215 0.000000808 28 6 0.000001126 0.000002806 0.000001113 29 6 0.000000627 0.000001885 0.000000666 30 6 -0.000000224 0.000000264 0.000000265 31 6 -0.000000421 -0.000000269 0.000000001 32 1 -0.000004073 0.000004212 0.000003331 33 1 -0.000003508 0.000001344 0.000001716 34 1 0.000000672 0.000000857 0.000000220 35 1 0.000000347 -0.000002472 -0.000001329 36 1 -0.000000264 -0.000004901 -0.000002312 37 1 -0.000000922 -0.000003460 -0.000001433 38 1 -0.000000591 -0.000002096 -0.000000875 39 1 0.000002319 0.000002195 0.000000340 40 1 0.000002048 0.000000784 -0.000000293 41 1 0.000001505 0.000003042 0.000001020 42 1 0.000000736 0.000002366 0.000000936 43 1 -0.000000721 -0.000000526 -0.000000040 44 1 -0.000002630 -0.000001260 0.000000155 45 1 -0.000002184 -0.000000835 0.000000304 46 1 0.000003465 -0.000000203 -0.000001181 47 1 0.000003520 -0.000002280 -0.000002214 48 1 0.000003133 -0.000000782 -0.000001354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004901 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000052 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -5.28D-11 DEPred=-1.82D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-4.50785361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 0.00000 0.00000 2.00829 A10 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90657 0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85650 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 -0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 -0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 -0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 -0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 0.00000 0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 0.00000 0.00000 2.10562 A52 2.09693 -0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 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A77 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 -0.00000 0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A81 2.07971 0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A83 2.14873 -0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D2 3.12150 -0.00000 0.00000 -0.00000 -0.00000 3.12150 D3 0.00742 0.00000 0.00000 0.00000 0.00000 0.00743 D4 -3.11002 -0.00000 0.00000 -0.00000 -0.00000 -3.11002 D5 1.18027 0.00000 0.00000 -0.00001 -0.00001 1.18026 D6 -0.94345 -0.00000 0.00000 -0.00001 -0.00001 -0.94346 D7 -3.03979 0.00000 0.00000 -0.00001 -0.00001 -3.03980 D8 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D9 3.08010 -0.00000 0.00000 0.00000 0.00000 3.08010 D10 -0.00969 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.173740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.933931 6.651613 2 9 0 -2.033474 10.791914 2.892960 3 9 0 2.330413 9.570813 -0.073286 4 8 0 1.107532 8.410813 4.416111 5 7 0 1.140009 11.152598 5.064395 6 7 0 2.168770 10.875871 5.890112 7 7 0 2.738560 12.508504 4.434604 8 7 0 -0.478885 7.355822 6.488330 9 7 0 3.707030 4.241765 12.056740 10 6 0 3.100315 11.713472 5.476458 11 6 0 1.500100 12.121376 4.200895 12 6 0 -0.086685 10.387066 5.130336 13 6 0 -0.047051 9.169779 4.171168 14 6 0 -1.327781 8.298338 4.357734 15 6 0 -1.293635 7.068928 3.440041 16 6 0 -1.457895 7.852534 5.790799 17 6 0 -2.195293 7.250074 8.027565 18 6 0 -0.874485 7.014100 7.766712 19 6 0 2.936095 4.714063 11.333938 20 6 0 0.108858 6.431827 8.698276 21 6 0 -0.140731 6.388273 10.075651 22 6 0 0.780869 5.823547 10.942998 23 6 0 1.975867 5.299599 10.436806 24 6 0 2.241307 5.347043 9.064437 25 6 0 1.310582 5.910831 8.204379 26 6 0 0.048632 9.668732 2.734310 27 6 0 1.163726 9.371489 1.952146 28 6 0 1.248224 9.869675 0.660839 29 6 0 0.260969 10.664963 0.101230 30 6 0 -0.856144 10.968343 0.872979 31 6 0 -0.940068 10.468441 2.161404 32 1 0 4.072617 11.757302 5.945544 33 1 0 0.833788 12.504631 3.439977 34 1 0 1.010895 8.011543 5.298132 35 1 0 -2.196972 8.913825 4.110625 36 1 0 -2.752120 7.042009 8.928890 37 1 0 -1.053421 6.815234 10.477729 38 1 0 0.587712 5.792799 12.009291 39 1 0 3.170548 4.941154 8.680835 40 1 0 1.505627 5.946054 7.138832 41 1 0 1.961084 8.762087 2.357466 42 1 0 0.371478 11.034095 -0.911203 43 1 0 -1.661404 11.585906 0.492856 44 1 0 -0.929897 11.037468 4.890390 45 1 0 -0.180540 10.044650 6.162654 46 1 0 -0.400391 6.477148 3.649350 47 1 0 -2.176705 6.447466 3.604235 48 1 0 -1.274017 7.375114 2.391681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812510 0.000000 3 F 8.713656 5.416015 0.000000 4 O 4.668740 4.225583 4.795386 0.000000 5 N 5.451312 3.862152 5.505895 2.817572 0.000000 6 N 5.964374 5.162250 6.106670 3.061930 1.347863 7 N 7.638970 5.300533 5.396081 4.410405 2.188717 8 N 2.556079 5.210581 7.473496 2.814927 4.366225 9 N 9.345680 12.642496 13.320336 9.083918 10.160812 10 C 7.241146 5.820612 5.998616 4.000385 2.080186 11 C 6.592669 3.995536 5.046128 3.737473 1.346785 12 C 4.075227 2.993283 5.795370 2.416992 1.447469 13 C 4.023040 2.865487 4.881450 1.403242 2.477608 14 C 2.840744 2.976825 5.885195 2.438608 3.838771 15 C 3.721618 3.835008 5.633527 2.918728 5.023696 16 C 1.736112 4.167579 7.189663 2.963588 4.262298 17 C 1.717803 6.239791 9.565126 5.029768 5.927420 18 C 2.540271 6.274439 8.847243 4.135906 5.337402 19 C 8.191179 11.527663 12.412881 8.053939 9.164488 20 C 3.985440 7.569785 9.577518 4.821895 6.045995 21 C 4.698977 8.635136 10.919525 6.138340 7.032195 22 C 6.073634 9.869565 11.738892 7.028577 7.942653 23 C 6.757474 10.156276 11.350374 6.832453 7.988683 24 C 6.293042 9.274023 10.067083 5.681467 7.135661 25 C 4.977016 7.951029 9.107978 4.543359 6.112669 26 C 5.237076 2.371049 3.619214 2.352039 2.970229 27 C 6.417514 3.622820 2.345904 2.645219 3.585946 28 C 7.574564 4.074608 1.341414 4.031147 4.587909 29 C 7.795025 3.615845 2.347386 4.941261 5.063942 30 C 6.858621 2.344686 3.605920 4.790697 4.646133 31 C 5.538906 1.354749 4.061481 3.675623 3.636228 32 H 8.038770 6.894533 6.636439 4.725451 3.121262 33 H 6.754577 3.384349 4.815620 4.217478 2.135532 34 H 4.199134 4.773207 5.746702 0.972994 3.152386 35 H 2.829166 2.244250 6.199512 3.356499 4.130039 36 H 2.454820 7.142177 10.642658 6.093907 6.854191 37 H 4.420244 8.619931 11.417857 6.630143 7.275166 38 H 6.774906 10.722372 12.778852 8.048639 8.789998 39 H 7.120352 9.737183 9.938521 5.872174 7.468853 40 H 4.915382 7.350852 8.113803 3.694147 5.616499 41 H 6.586031 4.512588 2.588242 2.256096 3.703536 42 H 8.827707 4.507116 2.584710 5.983616 6.025982 43 H 7.277523 2.555261 4.507296 5.756749 5.379093 44 H 4.107172 2.295192 6.117089 3.357882 2.080395 45 H 3.526807 3.831798 6.739166 2.716425 2.043911 46 H 4.207691 4.675071 5.557524 2.569205 5.122013 47 H 3.480651 4.404617 6.602543 3.911532 5.938933 48 H 4.616624 3.535899 4.887645 3.292835 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445074 6.412478 0.000000 9 N 9.187214 11.286003 7.630625 0.000000 10 C 1.319265 1.359560 5.729194 9.974699 0.000000 11 C 2.202693 1.318435 5.644399 11.343417 2.086656 12 C 2.429664 3.600910 3.344609 10.006602 3.469311 13 C 3.282588 4.356158 2.974249 10.027996 4.252066 14 C 4.606270 5.853762 2.479597 10.053846 5.702869 15 C 5.699466 6.843738 3.168311 10.356013 6.710111 16 C 4.722618 6.413076 1.300666 8.886851 5.981883 17 C 6.063015 8.056262 2.307917 7.753812 7.380618 18 C 5.262727 7.371940 1.381135 6.861521 6.567221 19 C 8.257839 10.411203 6.490062 1.157518 9.128459 20 C 5.646110 7.875293 2.466389 5.387253 6.872024 21 C 6.556757 8.807324 3.730868 4.830888 7.746915 22 C 7.279004 9.533121 4.876363 3.507830 8.363857 23 C 7.197530 9.411506 5.083731 2.596175 8.185792 24 C 6.375699 8.542197 4.250996 3.510536 7.358186 25 C 5.544722 7.731728 2.869672 4.834194 6.656977 26 C 3.988892 4.265093 4.440776 11.390503 4.584005 27 C 4.333689 4.299252 5.228580 11.614013 4.653605 28 C 5.404178 4.840023 6.577387 12.945489 5.479052 29 C 6.098798 5.321206 7.231379 14.002394 6.168819 30 C 5.859205 5.289534 6.687660 13.825554 6.115620 31 C 4.871770 4.781381 5.350082 12.581125 5.372558 32 H 2.098720 2.151035 6.354826 9.693486 1.080432 33 H 3.230820 2.148826 6.125830 12.279213 3.148068 34 H 3.145710 4.894197 2.016429 8.195068 4.254616 35 H 5.106457 6.114422 3.321547 10.946512 6.145305 36 H 6.938863 8.957050 3.349986 7.703599 8.245778 37 H 6.922248 9.127530 4.066649 5.637190 8.139961 38 H 8.110593 10.349045 5.836239 3.483978 9.167631 39 H 6.634196 8.688031 4.894493 3.489083 7.492480 40 H 5.128562 7.204077 2.519700 5.651247 6.210445 41 H 4.121991 4.353690 4.999507 10.842397 4.442593 42 H 7.036560 6.029478 8.306979 15.014300 6.979277 43 H 6.656182 5.978983 7.432205 14.713257 6.893948 44 H 3.259953 3.978601 4.038730 10.910511 4.128325 45 H 2.506883 4.192597 2.724862 9.139307 3.744307 46 H 5.565102 6.844479 2.972883 9.620398 6.558380 47 H 6.612046 7.847644 3.467810 10.532251 7.686545 48 H 6.028856 6.828324 4.173145 11.315568 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332639 1.550279 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823323 3.914572 2.549921 1.534528 0.000000 16 C 5.431440 2.956396 2.519686 1.506435 2.483362 17 C 7.213107 4.762445 4.813731 3.913961 4.678801 18 C 6.666181 4.352930 4.273117 3.670950 4.347272 19 C 10.383192 8.933356 8.947505 8.927211 9.260109 20 C 7.384644 5.330324 5.292958 4.938432 5.479227 21 C 8.370995 6.359985 6.527516 6.144267 6.769328 22 C 9.253967 7.440793 7.598711 7.344161 7.883458 23 C 9.254706 7.635121 7.637323 7.540666 7.923061 24 C 8.372276 6.804303 6.617702 6.603150 6.862546 25 C 7.391527 5.607030 5.360103 5.240022 5.551762 26 C 3.205167 2.505046 1.524031 2.531402 3.009771 27 C 3.568179 3.563119 2.535887 3.625757 3.681609 28 C 4.203046 4.693196 3.806574 4.771995 4.693528 29 C 4.523697 5.048762 4.346820 5.122779 5.147419 30 C 4.237499 4.365208 3.842853 4.415301 4.688992 31 C 3.584151 3.090217 2.554047 3.111838 3.649194 32 H 3.129567 4.454425 5.178354 6.606805 7.553480 33 H 1.081597 2.861584 3.525870 4.817422 5.837191 34 H 4.281820 2.622204 1.931531 2.536929 3.106749 35 H 4.895393 2.768314 2.165950 1.093334 2.160867 36 H 8.138506 5.720399 5.872029 4.950007 5.679381 37 H 8.606640 6.502859 6.806569 6.303111 7.046355 38 H 10.092294 8.299526 8.558218 8.276060 8.865666 39 H 8.626462 7.271421 6.969312 7.084832 7.205711 40 H 6.838575 5.127583 4.648682 4.614754 4.772607 41 H 3.859476 3.810870 2.736482 3.877212 3.825174 42 H 5.346916 6.093337 5.429671 6.175236 6.117882 43 H 4.902182 5.042140 4.687620 5.084947 5.405946 44 H 2.748663 1.091605 2.187455 2.818663 4.240887 45 H 3.314489 1.091668 2.179275 2.761070 4.184081 46 H 5.981085 4.192755 2.765394 2.163005 1.091741 47 H 6.787352 4.713557 3.502545 2.171211 1.092239 48 H 5.787572 4.240501 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403665 3.774442 2.455359 2.420822 23 C 6.316136 5.196861 4.265375 1.438658 2.791084 24 C 5.538798 4.937615 3.764483 2.456426 2.420365 25 C 4.154521 3.757126 2.486619 3.724068 1.399826 26 C 3.861389 6.237280 5.764051 10.336334 6.786021 27 C 4.890335 7.259072 6.597026 10.623132 7.434019 28 C 6.140719 8.543347 7.946926 11.972648 8.815745 29 C 6.575366 8.973376 8.566076 12.990121 9.583934 30 C 5.852805 8.173552 7.947322 12.764356 9.096510 31 C 4.503734 6.807740 6.584546 11.500996 7.754045 32 H 6.771833 7.996037 7.091434 8.940565 7.186767 33 H 5.693872 7.604713 7.196162 11.288369 8.065618 34 H 2.522485 4.278934 3.262427 7.142179 3.856184 35 H 2.120273 4.255642 4.327227 9.806255 5.702957 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817355 2.737930 2.724185 4.589581 2.159709 38 H 6.862701 5.071776 4.650707 2.671082 3.405947 39 H 6.184733 5.877935 4.636272 2.673106 3.405342 40 H 3.772840 4.023322 2.683261 4.600321 2.149141 41 H 4.929958 7.191083 6.352626 9.895160 7.004765 42 H 7.641058 10.040353 9.644635 14.016545 10.657952 43 H 6.484419 8.709554 8.627261 13.634086 9.850243 44 H 3.351614 5.078134 4.946087 9.820930 6.065554 45 H 2.564232 3.917497 3.498399 8.054238 4.423305 46 H 2.756049 4.794564 4.179204 8.561162 5.074746 47 H 2.696659 4.495595 4.398075 9.428347 5.583306 48 H 3.437404 5.712055 5.401936 10.235731 6.524973 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407411 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043169 9.094184 9.062671 7.972160 6.755442 27 C 8.751715 9.673153 9.446127 8.242696 7.147597 28 C 10.133511 11.059492 10.815942 9.594836 8.519469 29 C 10.860042 11.885013 11.770817 10.608539 9.453279 30 C 10.304273 11.426024 11.472652 10.406402 9.166382 31 C 8.939912 10.082314 10.183412 9.165246 7.896505 32 H 7.977252 8.427313 8.140622 7.360205 6.849263 33 H 9.076986 10.046641 10.108038 9.211228 8.148930 34 H 5.175512 6.058444 5.889972 4.774780 3.598482 35 H 6.796181 8.068375 8.396176 7.547219 6.170878 36 H 2.926053 4.245385 5.259626 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150989 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344040 9.150917 8.790039 7.531568 6.537524 42 H 11.939723 12.955288 12.815452 11.634097 10.498742 43 H 11.007170 12.180926 12.313795 11.297193 10.025307 44 H 7.008903 8.169807 8.492899 7.736933 6.502667 45 H 5.355578 6.449318 6.740473 6.029361 4.845673 46 H 6.432158 7.417537 7.287165 6.130161 4.898615 47 H 6.784388 7.936873 8.077468 7.109400 5.797454 48 H 7.829533 8.930562 8.921521 7.810009 6.527767 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555772 5.486436 6.282391 7.062427 7.116604 33 H 3.026014 3.484119 3.852059 3.854832 3.435918 34 H 3.200846 3.615029 5.001348 5.883096 5.640079 35 H 2.739866 4.020295 4.968304 5.018287 4.062169 36 H 7.288121 8.332783 9.610365 10.006602 9.160160 37 H 8.325714 9.172554 10.535583 11.145392 10.466062 38 H 10.066715 10.690416 12.076613 12.870379 12.364806 39 H 8.213252 8.302437 9.607600 10.716214 10.653820 40 H 5.948192 6.225128 7.577959 8.564177 8.370321 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973917 4.898679 4.949037 4.018682 45 H 3.456498 4.470859 5.686999 6.109057 5.412053 46 H 3.350392 3.701915 4.812315 5.528503 5.299697 47 H 4.010667 4.736854 5.666148 6.000048 5.444444 48 H 2.669734 3.181398 3.947196 4.292488 3.923312 31 32 33 34 35 31 C 0.000000 32 H 6.411544 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.880983 4.865383 0.000000 35 H 2.792150 7.124608 4.746489 3.537612 0.000000 36 H 7.798900 8.815406 8.533882 5.318146 5.198804 37 H 9.084054 8.440438 9.244498 5.702699 6.800868 38 H 11.008026 9.191784 10.887717 7.081070 8.937796 39 H 9.484252 7.399691 9.493852 5.053124 8.091922 40 H 7.155991 6.464052 7.559618 2.810547 5.629116 41 H 3.371464 5.128761 4.055770 3.180204 4.515088 42 H 3.388367 7.825371 4.616165 6.935454 6.025880 43 H 2.133801 7.914555 3.969327 6.558044 4.529360 44 H 2.787698 5.163009 2.714194 3.617893 2.592946 45 H 4.094690 4.590169 3.807011 2.510068 3.091212 46 H 4.293676 7.291113 6.156102 2.657928 3.062330 47 H 4.447389 8.528195 6.766040 3.934008 2.517889 48 H 3.119811 7.773031 5.643910 3.751443 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309959 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481845 0.000000 41 H 8.267804 8.877846 10.191200 7.486476 5.567670 42 H 11.068922 12.228528 13.944788 11.703243 9.590491 43 H 9.643824 11.082719 13.086134 11.599288 9.273997 44 H 5.966043 7.004347 8.971535 8.267174 6.075340 45 H 4.825033 5.459938 7.269912 6.604293 4.538124 46 H 5.807170 6.867860 8.445904 6.358201 4.011415 47 H 5.388556 6.974378 8.872179 7.525554 5.128778 48 H 6.710502 8.108409 9.923113 8.076619 5.683668 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945760 4.491569 0.000000 45 H 4.550932 7.164020 6.059294 1.779292 0.000000 46 H 3.530790 6.493088 6.136206 4.755741 4.369451 47 H 4.902367 6.922397 6.029078 4.927153 4.844576 48 H 3.520050 5.196618 4.635340 4.446886 4.747879 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367494 0.0722982 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1221586916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000021 -0.000012 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2396. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3587 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2396. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3081 756. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000143 -0.000004338 -0.000002169 2 9 -0.000001241 -0.000001799 -0.000000571 3 9 0.000002031 0.000004368 0.000001490 4 8 0.000000702 0.000001194 0.000000402 5 7 -0.000003122 0.000001259 0.000001235 6 7 -0.000002852 0.000002030 0.000001929 7 7 -0.000004060 0.000002989 0.000002830 8 7 0.000000636 -0.000001429 -0.000000931 9 7 0.000001130 0.000001574 0.000000304 10 6 -0.000003543 0.000003397 0.000002869 11 6 -0.000003755 0.000001707 0.000002149 12 6 -0.000001966 -0.000000662 0.000000353 13 6 -0.000000245 0.000000295 0.000000072 14 6 0.000001175 -0.000001540 -0.000000982 15 6 0.000002887 -0.000001132 -0.000001385 16 6 0.000000525 -0.000002228 -0.000001240 17 6 0.000000037 -0.000003836 -0.000001833 18 6 0.000000474 -0.000002307 -0.000001262 19 6 0.000001320 0.000000793 0.000000356 20 6 0.000000636 -0.000001459 -0.000000881 21 6 -0.000000129 -0.000002237 -0.000001227 22 6 0.000000017 -0.000001466 -0.000000778 23 6 0.000000804 0.000000153 -0.000000221 24 6 0.000001542 0.000000964 -0.000000120 25 6 0.000001362 0.000000201 -0.000000366 26 6 0.000000297 0.000000552 0.000000225 27 6 0.000001112 0.000002214 0.000000757 28 6 0.000000930 0.000002885 0.000001154 29 6 0.000000749 0.000001838 0.000000636 30 6 -0.000000178 0.000000229 0.000000220 31 6 -0.000000382 -0.000000296 -0.000000030 32 1 -0.000004038 0.000004237 0.000003360 33 1 -0.000003443 0.000001335 0.000001734 34 1 0.000000664 0.000000893 0.000000148 35 1 0.000000311 -0.000002452 -0.000001358 36 1 -0.000000252 -0.000004864 -0.000002324 37 1 -0.000000905 -0.000003424 -0.000001417 38 1 -0.000000553 -0.000002091 -0.000000829 39 1 0.000002368 0.000002125 0.000000354 40 1 0.000002042 0.000000766 -0.000000254 41 1 0.000001506 0.000003086 0.000001026 42 1 0.000000717 0.000002347 0.000000984 43 1 -0.000000756 -0.000000541 -0.000000043 44 1 -0.000002609 -0.000001244 0.000000126 45 1 -0.000002161 -0.000000791 0.000000283 46 1 0.000003449 -0.000000183 -0.000001197 47 1 0.000003479 -0.000002315 -0.000002209 48 1 0.000003147 -0.000000797 -0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004864 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000070 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= 5.00D-12 DEPred=-1.17D-11 R=-4.26D-01 Trust test=-4.26D-01 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-7.56067179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -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 0.000156 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.058558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963351 7.933988 6.651636 2 9 0 -2.033483 10.791894 2.892938 3 9 0 2.330435 9.570814 -0.073272 4 8 0 1.107538 8.410835 4.416126 5 7 0 1.139987 11.152626 5.064390 6 7 0 2.168745 10.875916 5.890116 7 7 0 2.738530 12.508538 4.434594 8 7 0 -0.478882 7.355817 6.488332 9 7 0 3.707012 4.241685 12.056716 10 6 0 3.100286 11.713521 5.476459 11 6 0 1.500075 12.121397 4.200882 12 6 0 -0.086700 10.387082 5.130330 13 6 0 -0.047050 9.169789 4.171171 14 6 0 -1.327773 8.298337 4.357738 15 6 0 -1.293610 7.068919 3.440057 16 6 0 -1.457887 7.852546 5.790807 17 6 0 -2.195275 7.250126 8.027587 18 6 0 -0.874477 7.014117 7.766721 19 6 0 2.936082 4.714000 11.333920 20 6 0 0.108861 6.431824 8.698279 21 6 0 -0.140713 6.388286 10.075656 22 6 0 0.780881 5.823539 10.942996 23 6 0 1.975860 5.299558 10.436795 24 6 0 2.241286 5.346987 9.064423 25 6 0 1.310567 5.910795 8.204372 26 6 0 0.048635 9.668731 2.734309 27 6 0 1.163737 9.371493 1.952154 28 6 0 1.248238 9.869670 0.660844 29 6 0 0.260977 10.664943 0.101222 30 6 0 -0.856143 10.968317 0.872962 31 6 0 -0.940070 10.468425 2.161391 32 1 0 4.072585 11.757365 5.945550 33 1 0 0.833764 12.504640 3.439956 34 1 0 1.010896 8.011558 5.298144 35 1 0 -2.196968 8.913813 4.110619 36 1 0 -2.752098 7.042083 8.928920 37 1 0 -1.053388 6.815273 10.477742 38 1 0 0.587735 5.792803 12.009292 39 1 0 3.170512 4.941072 8.680813 40 1 0 1.505601 5.946007 7.138823 41 1 0 1.961100 8.762103 2.357484 42 1 0 0.371489 11.034068 -0.911213 43 1 0 -1.661407 11.585869 0.492829 44 1 0 -0.929917 11.037474 4.890374 45 1 0 -0.180557 10.044674 6.162651 46 1 0 -0.400362 6.477150 3.649378 47 1 0 -2.176675 6.447450 3.604253 48 1 0 -1.273988 7.375094 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812494 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668729 4.225584 4.795385 0.000000 5 N 5.451272 3.862155 5.505894 2.817573 0.000000 6 N 5.964333 5.162254 6.106672 3.061934 1.347864 7 N 7.638929 5.300535 5.396075 4.410402 2.188717 8 N 2.556078 5.210592 7.473494 2.814930 4.366246 9 N 9.345680 12.642522 13.320330 9.083925 10.160873 10 C 7.241105 5.820615 5.998615 4.000386 2.080187 11 C 6.592630 3.995538 5.046124 3.737471 1.346784 12 C 4.075189 2.993285 5.795369 2.416991 1.447469 13 C 4.023024 2.865488 4.881450 1.403242 2.477608 14 C 2.840746 2.976826 5.885196 2.438607 3.838770 15 C 3.721642 3.835009 5.633530 2.918726 5.023696 16 C 1.736111 4.167580 7.189663 2.963586 4.262295 17 C 1.717803 6.239785 9.565122 5.029759 5.927395 18 C 2.540270 6.274445 8.847239 4.135903 5.337407 19 C 8.191179 11.527686 12.412875 8.053945 9.164544 20 C 3.985440 7.569798 9.577513 4.821895 6.046018 21 C 4.698978 8.635149 10.919515 6.138332 7.032206 22 C 6.073635 9.869581 11.738882 7.028573 7.942678 23 C 6.757474 10.156297 11.350368 6.832458 7.988731 24 C 6.293040 9.274044 10.067081 5.681480 7.135724 25 C 4.977014 7.951046 9.107978 4.543372 6.112723 26 C 5.237065 2.371049 3.619213 2.352039 2.970231 27 C 6.417508 3.622820 2.345904 2.645218 3.585947 28 C 7.574559 4.074608 1.341414 4.031146 4.587910 29 C 7.795020 3.615845 2.347386 4.941261 5.063944 30 C 6.858612 2.344686 3.605920 4.790696 4.646135 31 C 5.538894 1.354749 4.061480 3.675623 3.636231 32 H 8.038729 6.894537 6.636438 4.725453 3.121263 33 H 6.754541 3.384351 4.815613 4.217475 2.135532 34 H 4.199119 4.773209 5.746700 0.972994 3.152398 35 H 2.829164 2.244251 6.199513 3.356498 4.130040 36 H 2.454820 7.142168 10.642653 6.093897 6.854157 37 H 4.420245 8.619940 11.417844 6.630129 7.275156 38 H 6.774907 10.722389 12.778839 8.048631 8.790014 39 H 7.120350 9.737206 9.938523 5.872195 7.468933 40 H 4.915379 7.350869 8.113808 3.694172 5.616567 41 H 6.586026 4.512588 2.588241 2.256095 3.703535 42 H 8.827703 4.507116 2.584710 5.983616 6.025983 43 H 7.277513 2.555261 4.507296 5.756748 5.379096 44 H 4.107131 2.295195 6.117088 3.357882 2.080395 45 H 3.526762 3.831801 6.739165 2.716425 2.043910 46 H 4.207713 4.675072 5.557529 2.569202 5.122012 47 H 3.480690 4.404618 6.602547 3.911530 5.938933 48 H 4.616645 3.535901 4.887649 3.292833 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445098 6.412497 0.000000 9 N 9.187287 11.286079 7.630625 0.000000 10 C 1.319266 1.359559 5.729216 9.974780 0.000000 11 C 2.202693 1.318435 5.644418 11.343481 2.086656 12 C 2.429665 3.600909 3.344630 10.006647 3.469312 13 C 3.282590 4.356156 2.974258 10.028012 4.252067 14 C 4.606271 5.853761 2.479595 10.053842 5.702869 15 C 5.699467 6.843735 3.168291 10.355978 6.710111 16 C 4.722615 6.413072 1.300666 8.886851 5.981880 17 C 6.062987 8.056235 2.307917 7.753812 7.380590 18 C 5.262731 7.371943 1.381134 6.861521 6.567224 19 C 8.257906 10.411271 6.490062 1.157518 9.128533 20 C 5.646136 7.875317 2.466388 5.387253 6.872050 21 C 6.556765 8.807333 3.730867 4.830888 7.746924 22 C 7.279030 9.533147 4.876363 3.507831 8.363884 23 C 7.197588 9.411561 5.083731 2.596176 8.185854 24 C 6.375778 8.542270 4.250995 3.510536 7.358269 25 C 5.544789 7.731787 2.869671 4.834194 6.657044 26 C 3.988895 4.265092 4.440781 11.390515 4.584008 27 C 4.333691 4.299248 5.228581 11.614015 4.653605 28 C 5.404180 4.840019 6.577387 12.945490 5.479053 29 C 6.098802 5.321204 7.231381 14.002401 6.168821 30 C 5.859209 5.289535 6.687665 13.825568 6.115623 31 C 4.871774 4.781382 5.350088 12.581142 5.372561 32 H 2.098721 2.151035 6.354848 9.693578 1.080432 33 H 3.230820 2.148826 6.125848 12.279272 3.148068 34 H 3.145726 4.894207 2.016429 8.195077 4.254630 35 H 5.106458 6.114421 3.321550 10.946517 6.145305 36 H 6.938826 8.957013 3.349986 7.703600 8.245739 37 H 6.922231 9.127516 4.066649 5.637191 8.139943 38 H 8.110607 10.349062 5.836239 3.483979 9.167646 39 H 6.634298 8.688126 4.894491 3.489082 7.492589 40 H 5.128648 7.204150 2.519697 5.651248 6.210530 41 H 4.121992 4.353683 4.999506 10.842394 4.442591 42 H 7.036563 6.029477 8.306980 15.014305 6.979279 43 H 6.656186 5.978986 7.432211 14.713274 6.893952 44 H 3.259954 3.978601 4.038750 10.910560 4.128326 45 H 2.506883 4.192597 2.724889 9.139359 3.744307 46 H 5.565103 6.844476 2.972858 9.620351 6.558380 47 H 6.612047 7.847642 3.467786 10.532204 7.686545 48 H 6.028858 6.828322 4.173128 11.315532 6.889992 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757847 2.549512 1.560284 0.000000 15 C 5.823321 3.914570 2.549920 1.534528 0.000000 16 C 5.431435 2.956393 2.519685 1.506435 2.483361 17 C 7.213083 4.762424 4.813722 3.913962 4.678810 18 C 6.666184 4.352935 4.273118 3.670949 4.347263 19 C 10.383250 8.933399 8.947520 8.927208 9.260076 20 C 7.384666 5.330344 5.292964 4.938429 5.479207 21 C 8.371005 6.359996 6.527517 6.144265 6.769314 22 C 9.253991 7.440814 7.598716 7.344159 7.883437 23 C 9.254754 7.635158 7.637336 7.540663 7.923030 24 C 8.372339 6.804349 6.617720 6.603145 6.862509 25 C 7.391578 5.607071 5.360119 5.240018 5.551728 26 C 3.205166 2.505047 1.524031 2.531403 3.009772 27 C 3.568175 3.563119 2.535887 3.625757 3.681611 28 C 4.203043 4.693195 3.806573 4.771996 4.693530 29 C 4.523697 5.048763 4.346820 5.122780 5.147422 30 C 4.237500 4.365210 3.842853 4.415302 4.688994 31 C 3.584152 3.090219 2.554047 3.111838 3.649195 32 H 3.129568 4.454426 5.178356 6.606806 7.553481 33 H 1.081597 2.861585 3.525867 4.817421 5.837190 34 H 4.281828 2.622211 1.931532 2.536922 3.106735 35 H 4.895392 2.768313 2.165949 1.093334 2.160867 36 H 8.138473 5.720371 5.872017 4.950008 5.679394 37 H 8.606631 6.502855 6.806563 6.303111 7.046350 38 H 10.092311 8.299542 8.558220 8.276059 8.865648 39 H 8.626542 7.271478 6.969335 7.084827 7.205667 40 H 6.838638 5.127632 4.648704 4.614747 4.772565 41 H 3.859471 3.810868 2.736482 3.877213 3.825177 42 H 5.346915 6.093338 5.429672 6.175237 6.117885 43 H 4.902184 5.042142 4.687620 5.084948 5.405947 44 H 2.748663 1.091606 2.187454 2.818662 4.240887 45 H 3.314489 1.091668 2.179275 2.761069 4.184079 46 H 5.981082 4.192753 2.765393 2.163005 1.091741 47 H 6.787351 4.713555 3.502545 2.171211 1.092239 48 H 5.787571 4.240501 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400482 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237273 5.764051 10.336344 6.786025 27 C 4.890334 7.259066 6.597024 10.623134 7.434017 28 C 6.140719 8.543342 7.946924 11.972649 8.815743 29 C 6.575366 8.973372 8.566076 12.990127 9.583935 30 C 5.852805 8.173547 7.947323 12.764368 9.096515 31 C 4.503734 6.807734 6.584548 11.501011 7.754051 32 H 6.771830 7.996008 7.091437 8.940647 7.186794 33 H 5.693868 7.604692 7.196167 11.288422 8.065639 34 H 2.522478 4.278922 3.262421 7.142187 3.856183 35 H 2.120274 4.255643 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934400 37 H 4.817356 2.737931 2.724185 4.589582 2.159709 38 H 6.862702 5.071776 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772837 4.023321 2.683260 4.600322 2.149140 41 H 4.929957 7.191078 6.352621 9.895157 7.004761 42 H 7.641058 10.040350 9.644634 14.016550 10.657953 43 H 6.484419 8.709549 8.627264 13.634102 9.850250 44 H 3.351611 5.078113 4.946094 9.820976 6.065576 45 H 2.564228 3.917470 3.498406 8.054288 4.423331 46 H 2.756047 4.794573 4.179191 8.561118 5.074719 47 H 2.696659 4.495611 4.398065 9.428303 5.583281 48 H 3.437403 5.712063 5.401928 10.235698 6.524955 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094187 9.062680 7.972172 6.755453 27 C 8.751709 9.673148 9.446128 8.242701 7.147602 28 C 10.133505 11.059487 10.815941 9.594840 8.519472 29 C 10.860041 11.885014 11.770822 10.608546 9.453285 30 C 10.304276 11.426031 11.472662 10.406414 9.166392 31 C 8.939917 10.082323 10.183425 9.165261 7.896517 32 H 7.977260 8.427341 8.140689 7.360297 6.849336 33 H 9.076999 10.046666 10.108083 9.211283 8.148975 34 H 5.175505 6.058440 5.889978 4.774794 3.598496 35 H 6.796186 8.068380 8.396180 7.547219 6.170878 36 H 2.926054 4.245386 5.259627 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344029 9.150907 8.790035 7.531571 6.537527 42 H 11.939721 12.955288 12.815455 11.634102 10.498747 43 H 11.007177 12.180936 12.313808 11.297206 10.025317 44 H 7.008919 8.169834 8.492939 7.736980 6.502706 45 H 5.355593 6.449344 6.740517 6.029416 4.845723 46 H 6.432136 7.417507 7.287125 6.130113 4.898572 47 H 6.784372 7.936848 8.077428 7.109350 5.797409 48 H 7.829519 8.930541 8.921491 7.809973 6.527734 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555775 5.486437 6.282392 7.062429 7.116608 33 H 3.026011 3.484114 3.852054 3.854830 3.435918 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020296 4.968305 5.018287 4.062169 36 H 7.288113 8.332777 9.610360 10.006596 9.160153 37 H 8.325709 9.172543 10.535574 11.145388 10.466063 38 H 10.066716 10.690408 12.076605 12.870379 12.364812 39 H 8.213269 8.302447 9.607608 10.716224 10.653834 40 H 5.948206 6.225139 7.577967 8.564185 8.370331 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973917 4.898678 4.949038 4.018684 45 H 3.456499 4.470859 5.686999 6.109059 5.412055 46 H 3.350394 3.701918 4.812319 5.528507 5.299699 47 H 4.010668 4.736856 5.666151 6.000051 5.444446 48 H 2.669735 3.181400 3.947199 4.292492 3.923314 31 32 33 34 35 31 C 0.000000 32 H 6.411547 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.880998 4.865389 0.000000 35 H 2.792150 7.124609 4.746489 3.537608 0.000000 36 H 7.798892 8.815366 8.533853 5.318133 5.198804 37 H 9.084055 8.440417 9.244494 5.702684 6.800875 38 H 11.008033 9.191798 10.887736 7.081063 8.937803 39 H 9.484271 7.399815 9.493921 5.053146 8.091921 40 H 7.156004 6.464146 7.559671 2.810575 5.629112 41 H 3.371464 5.128760 4.055763 3.180202 4.515089 42 H 3.388367 7.825373 4.616162 6.935453 6.025881 43 H 2.133800 7.914558 3.969329 6.558044 4.529361 44 H 2.787700 5.163009 2.714196 3.617899 2.592946 45 H 4.094692 4.590170 3.807012 2.510077 3.091212 46 H 4.293678 7.291113 6.156099 2.657910 3.062330 47 H 4.447390 8.528195 6.766039 3.933994 2.517889 48 H 3.119814 7.773032 5.643909 3.751430 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309959 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877831 10.191187 7.486485 5.567682 42 H 11.068918 12.228524 13.944787 11.703251 9.590497 43 H 9.643817 11.082723 13.086144 11.599304 9.274007 44 H 5.966015 7.004349 8.971557 8.267229 6.075385 45 H 4.824999 5.459934 7.269931 6.604359 4.538183 46 H 5.807183 6.867847 8.445877 6.358146 4.011363 47 H 5.388579 6.974376 8.872160 7.525493 5.128722 48 H 6.710515 8.108404 9.923096 8.076575 5.683628 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945761 4.491571 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530794 6.493092 6.136208 4.755739 4.369449 47 H 4.902370 6.922400 6.029080 4.927152 4.844575 48 H 3.520052 5.196622 4.635343 4.446887 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217395738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000035 0.000016 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 85. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 85. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2923 2749. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000219 -0.000004280 -0.000002029 2 9 -0.000001115 -0.000001887 -0.000000538 3 9 0.000001920 0.000004339 0.000001563 4 8 0.000000795 0.000001316 0.000000361 5 7 -0.000002557 0.000000860 0.000001748 6 7 -0.000003150 0.000002008 0.000001704 7 7 -0.000003932 0.000003422 0.000002875 8 7 0.000000955 -0.000001288 -0.000000612 9 7 0.000001254 0.000001600 0.000000437 10 6 -0.000004026 0.000003029 0.000002744 11 6 -0.000003444 0.000001847 0.000001885 12 6 -0.000001946 -0.000000084 0.000000523 13 6 0.000000192 -0.000000183 0.000000067 14 6 0.000000745 -0.000001575 -0.000001192 15 6 0.000002874 -0.000001199 -0.000001512 16 6 0.000000661 -0.000002287 -0.000001246 17 6 0.000000043 -0.000004051 -0.000002025 18 6 0.000000415 -0.000002148 -0.000001398 19 6 0.000001103 0.000000845 0.000000135 20 6 0.000000499 -0.000001427 -0.000000847 21 6 -0.000000220 -0.000002255 -0.000001026 22 6 -0.000000181 -0.000001410 -0.000000659 23 6 0.000000941 0.000000139 -0.000000314 24 6 0.000001755 0.000000936 -0.000000150 25 6 0.000001518 0.000000159 -0.000000412 26 6 0.000000145 0.000000757 0.000000306 27 6 0.000001084 0.000002219 0.000000760 28 6 0.000001402 0.000002774 0.000000899 29 6 0.000000422 0.000001906 0.000000817 30 6 -0.000000212 0.000000297 0.000000210 31 6 -0.000000495 -0.000000175 -0.000000093 32 1 -0.000004093 0.000004204 0.000003305 33 1 -0.000003614 0.000001365 0.000001653 34 1 0.000000680 0.000000852 0.000000226 35 1 0.000000287 -0.000002460 -0.000001314 36 1 -0.000000263 -0.000004904 -0.000002373 37 1 -0.000000861 -0.000003523 -0.000001432 38 1 -0.000000594 -0.000002115 -0.000000815 39 1 0.000002372 0.000002192 0.000000337 40 1 0.000002080 0.000000772 -0.000000237 41 1 0.000001524 0.000002980 0.000001043 42 1 0.000000756 0.000002374 0.000000905 43 1 -0.000000680 -0.000000534 -0.000000021 44 1 -0.000002671 -0.000001290 0.000000190 45 1 -0.000002237 -0.000000918 0.000000253 46 1 0.000003468 -0.000000216 -0.000001142 47 1 0.000003516 -0.000002245 -0.000002197 48 1 0.000003104 -0.000000739 -0.000001360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004904 RMS 0.000001856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000473 RMS 0.000000103 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 1.05D-11 DEPred=-2.06D-11 R=-5.08D-01 Trust test=-5.08D-01 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.28093092D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616926D-03 Quartic linear search produced a step of -0.57024. Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 0.00000 -0.00000 2.53490 R5 2.65174 0.00000 -0.00000 0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 -0.00000 0.00000 -0.00000 2.49148 R13 2.45790 0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 0.00000 2.92960 R19 2.06284 0.00000 -0.00000 0.00000 -0.00000 2.06284 R20 2.06295 0.00000 -0.00000 0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 0.00000 2.94851 R22 2.88000 0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 0.00000 -0.00000 2.06403 R28 2.06421 0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71867 0.00000 -0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 -0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 -0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 -0.00000 0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 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0.00000 0.00387 D101 -3.10764 -0.00000 -0.00000 -0.00000 -0.00000 -3.10764 D102 0.02451 0.00000 0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 -0.00000 0.00000 -0.00000 -0.02332 D106 3.10529 -0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.12983 0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 -0.00000 0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 -0.00000 -0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 -0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.587601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963361 7.933959 6.651624 2 9 0 -2.033478 10.791907 2.892951 3 9 0 2.330420 9.570811 -0.073282 4 8 0 1.107535 8.410823 4.416117 5 7 0 1.140000 11.152611 5.064393 6 7 0 2.168759 10.875890 5.890114 7 7 0 2.738548 12.508517 4.434599 8 7 0 -0.478884 7.355819 6.488331 9 7 0 3.707022 4.241730 12.056730 10 6 0 3.100303 11.713492 5.476458 11 6 0 1.500090 12.121385 4.200889 12 6 0 -0.086692 10.387074 5.130333 13 6 0 -0.047051 9.169784 4.171169 14 6 0 -1.327777 8.298338 4.357736 15 6 0 -1.293623 7.068923 3.440049 16 6 0 -1.457891 7.852540 5.790803 17 6 0 -2.195285 7.250099 8.027575 18 6 0 -0.874481 7.014108 7.766716 19 6 0 2.936090 4.714035 11.333930 20 6 0 0.108859 6.431826 8.698278 21 6 0 -0.140725 6.388274 10.075653 22 6 0 0.780872 5.823539 10.942997 23 6 0 1.975863 5.299581 10.436801 24 6 0 2.241300 5.347023 9.064432 25 6 0 1.310577 5.910819 8.204377 26 6 0 0.048633 9.668732 2.734309 27 6 0 1.163729 9.371490 1.952148 28 6 0 1.248228 9.869672 0.660840 29 6 0 0.260971 10.664954 0.101226 30 6 0 -0.856145 10.968332 0.872971 31 6 0 -0.940069 10.468435 2.161398 32 1 0 4.072604 11.757328 5.945546 33 1 0 0.833779 12.504635 3.439968 34 1 0 1.010895 8.011549 5.298137 35 1 0 -2.196970 8.913819 4.110621 36 1 0 -2.752110 7.042044 8.928903 37 1 0 -1.053411 6.815243 10.477734 38 1 0 0.587718 5.792792 12.009291 39 1 0 3.170536 4.941126 8.680826 40 1 0 1.505619 5.946041 7.138829 41 1 0 1.961090 8.762093 2.357472 42 1 0 0.371481 11.034082 -0.911208 43 1 0 -1.661406 11.585891 0.492844 44 1 0 -0.929906 11.037471 4.890383 45 1 0 -0.180547 10.044661 6.162653 46 1 0 -0.400377 6.477149 3.649365 47 1 0 -2.176690 6.447459 3.604243 48 1 0 -1.274002 7.375104 2.391688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812502 0.000000 3 F 8.713654 5.416015 0.000000 4 O 4.668735 4.225583 4.795386 0.000000 5 N 5.451293 3.862153 5.505896 2.817572 0.000000 6 N 5.964354 5.162251 6.106673 3.061931 1.347863 7 N 7.638950 5.300534 5.396080 4.410402 2.188717 8 N 2.556078 5.210587 7.473496 2.814929 4.366235 9 N 9.345680 12.642508 13.320335 9.083922 10.160839 10 C 7.241126 5.820613 5.998618 4.000384 2.080186 11 C 6.592650 3.995537 5.046128 3.737471 1.346784 12 C 4.075209 2.993283 5.795371 2.416992 1.447469 13 C 4.023032 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976826 5.885194 2.438607 3.838770 15 C 3.721630 3.835011 5.633527 2.918726 5.023695 16 C 1.736111 4.167580 7.189662 2.963587 4.262296 17 C 1.717803 6.239788 9.565124 5.029764 5.927408 18 C 2.540270 6.274442 8.847242 4.135905 5.337404 19 C 8.191179 11.527674 12.412880 8.053943 9.164513 20 C 3.985440 7.569791 9.577516 4.821896 6.046005 21 C 4.698977 8.635143 10.919523 6.138339 7.032203 22 C 6.073634 9.869574 11.738890 7.028577 7.942667 23 C 6.757474 10.156286 11.350373 6.832456 7.988704 24 C 6.293041 9.274031 10.067082 5.681472 7.135686 25 C 4.977015 7.951035 9.107977 4.543364 6.112689 26 C 5.237070 2.371049 3.619214 2.352039 2.970231 27 C 6.417511 3.622820 2.345904 2.645219 3.585948 28 C 7.574561 4.074608 1.341414 4.031147 4.587911 29 C 7.795022 3.615845 2.347386 4.941261 5.063944 30 C 6.858616 2.344686 3.605920 4.790697 4.646135 31 C 5.538900 1.354749 4.061481 3.675624 3.636229 32 H 8.038750 6.894535 6.636441 4.725450 3.121263 33 H 6.754561 3.384350 4.815618 4.217476 2.135532 34 H 4.199126 4.773208 5.746702 0.972994 3.152391 35 H 2.829166 2.244251 6.199512 3.356499 4.130040 36 H 2.454820 7.142172 10.642655 6.093903 6.854175 37 H 4.420244 8.619938 11.417854 6.630140 7.275168 38 H 6.774906 10.722382 12.778850 8.048638 8.790010 39 H 7.120351 9.737192 9.938520 5.872181 7.468883 40 H 4.915381 7.350857 8.113803 3.694155 5.616523 41 H 6.586028 4.512588 2.588242 2.256096 3.703537 42 H 8.827705 4.507116 2.584710 5.983616 6.025984 43 H 7.277518 2.555261 4.507296 5.756749 5.379095 44 H 4.107153 2.295192 6.117089 3.357882 2.080395 45 H 3.526785 3.831798 6.739167 2.716425 2.043910 46 H 4.207701 4.675074 5.557526 2.569203 5.122012 47 H 3.480670 4.404620 6.602542 3.911531 5.938933 48 H 4.616634 3.535903 4.887644 3.292833 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445085 6.412486 0.000000 9 N 9.187246 11.286036 7.630625 0.000000 10 C 1.319265 1.359560 5.729204 9.974734 0.000000 11 C 2.202693 1.318435 5.644408 11.343445 2.086656 12 C 2.429664 3.600910 3.344619 10.006623 3.469312 13 C 3.282588 4.356156 2.974254 10.028003 4.252066 14 C 4.606270 5.853761 2.479596 10.053844 5.702868 15 C 5.699465 6.843736 3.168301 10.355996 6.710109 16 C 4.722616 6.413074 1.300666 8.886851 5.981881 17 C 6.063001 8.056249 2.307917 7.753812 7.380605 18 C 5.262728 7.371941 1.381134 6.861522 6.567222 19 C 8.257869 10.411232 6.490062 1.157518 9.128491 20 C 5.646121 7.875304 2.466388 5.387254 6.872035 21 C 6.556764 8.807331 3.730868 4.830888 7.746922 22 C 7.279019 9.533136 4.876363 3.507831 8.363872 23 C 7.197555 9.411530 5.083731 2.596176 8.185819 24 C 6.375730 8.542225 4.250995 3.510536 7.358218 25 C 5.544747 7.731749 2.869671 4.834194 6.657002 26 C 3.988894 4.265092 4.440779 11.390509 4.584007 27 C 4.333691 4.299251 5.228581 11.614015 4.653606 28 C 5.404180 4.840023 6.577387 12.945490 5.479054 29 C 6.098801 5.321206 7.231380 14.002398 6.168822 30 C 5.859207 5.289535 6.687663 13.825561 6.115622 31 C 4.871772 4.781381 5.350085 12.581133 5.372560 32 H 2.098721 2.151035 6.354835 9.693525 1.080432 33 H 3.230820 2.148826 6.125839 12.279239 3.148068 34 H 3.145717 4.894201 2.016429 8.195073 4.254622 35 H 5.106458 6.114422 3.321549 10.946515 6.145305 36 H 6.938845 8.957032 3.349986 7.703600 8.245759 37 H 6.922246 9.127530 4.066650 5.637191 8.139960 38 H 8.110604 10.349058 5.836240 3.483979 9.167643 39 H 6.634234 8.688065 4.894492 3.489083 7.492520 40 H 5.128592 7.204101 2.519698 5.651248 6.210474 41 H 4.121993 4.353687 4.999507 10.842397 4.442593 42 H 7.036563 6.029479 8.306980 15.014303 6.979280 43 H 6.656184 5.978985 7.432208 14.713265 6.893951 44 H 3.259953 3.978601 4.038740 10.910533 4.128325 45 H 2.506883 4.192598 2.724874 9.139330 3.744307 46 H 5.565101 6.844476 2.972870 9.620375 6.558378 47 H 6.612045 7.847642 3.467798 10.532229 7.686544 48 H 6.028856 6.828322 4.173136 11.315550 6.889990 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823322 3.914571 2.549920 1.534528 0.000000 16 C 5.431437 2.956394 2.519686 1.506435 2.483361 17 C 7.213096 4.762435 4.813727 3.913962 4.678805 18 C 6.666182 4.352933 4.273118 3.670949 4.347267 19 C 10.383218 8.933376 8.947512 8.927210 9.260093 20 C 7.384654 5.330334 5.292961 4.938430 5.479217 21 C 8.371003 6.359993 6.527519 6.144266 6.769320 22 C 9.253981 7.440805 7.598715 7.344160 7.883447 23 C 9.254727 7.635138 7.637330 7.540665 7.923046 24 C 8.372300 6.804321 6.617709 6.603147 6.862528 25 C 7.391546 5.607046 5.360109 5.240020 5.551746 26 C 3.205166 2.505047 1.524031 2.531402 3.009771 27 C 3.568178 3.563120 2.535887 3.625756 3.681608 28 C 4.203046 4.693196 3.806574 4.771995 4.693528 29 C 4.523698 5.048763 4.346820 5.122779 5.147420 30 C 4.237500 4.365209 3.842853 4.415302 4.688994 31 C 3.584152 3.090218 2.554047 3.111838 3.649195 32 H 3.129567 4.454426 5.178354 6.606804 7.553479 33 H 1.081597 2.861584 3.525868 4.817422 5.837191 34 H 4.281823 2.622208 1.931531 2.536925 3.106740 35 H 4.895393 2.768314 2.165949 1.093334 2.160867 36 H 8.138491 5.720386 5.872024 4.950007 5.679386 37 H 8.606642 6.502862 6.806569 6.303112 7.046351 38 H 10.092306 8.299537 8.558222 8.276060 8.865656 39 H 8.626491 7.271443 6.969320 7.084829 7.205691 40 H 6.838595 5.127600 4.648689 4.614750 4.772588 41 H 3.859475 3.810870 2.736482 3.877212 3.825173 42 H 5.346917 6.093338 5.429672 6.175236 6.117883 43 H 4.902184 5.042141 4.687621 5.084948 5.405948 44 H 2.748663 1.091605 2.187455 2.818664 4.240888 45 H 3.314489 1.091668 2.179275 2.761069 4.184080 46 H 5.981083 4.192753 2.765394 2.163005 1.091741 47 H 6.787351 4.713556 3.502545 2.171211 1.092239 48 H 5.787571 4.240501 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026314 2.502250 3.721979 1.400483 22 C 5.972772 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937616 3.764483 2.456426 2.420365 25 C 4.154520 3.757126 2.486619 3.724069 1.399826 26 C 3.861389 6.237277 5.764051 10.336340 6.786023 27 C 4.890334 7.259069 6.597026 10.623134 7.434019 28 C 6.140719 8.543345 7.946925 11.972649 8.815745 29 C 6.575366 8.973374 8.566076 12.990125 9.583935 30 C 5.852805 8.173549 7.947323 12.764362 9.096513 31 C 4.503734 6.807737 6.584547 11.501003 7.754048 32 H 6.771830 7.996023 7.091434 8.940600 7.186778 33 H 5.693870 7.604703 7.196165 11.288392 8.065627 34 H 2.522481 4.278929 3.262425 7.142183 3.856184 35 H 2.120274 4.255643 4.327228 9.806257 5.702958 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737929 2.724185 4.589582 2.159709 38 H 6.862701 5.071775 4.650708 2.671082 3.405947 39 H 6.184732 5.877935 4.636272 2.673106 3.405342 40 H 3.772838 4.023323 2.683260 4.600321 2.149141 41 H 4.929957 7.191081 6.352624 9.895160 7.004764 42 H 7.641058 10.040352 9.644635 14.016548 10.657953 43 H 6.484419 8.709551 8.627262 13.634094 9.850247 44 H 3.351613 5.078125 4.946091 9.820951 6.065564 45 H 2.564230 3.917484 3.498402 8.054261 4.423317 46 H 2.756047 4.794567 4.179196 8.561141 5.074731 47 H 2.696659 4.495602 4.398069 9.428326 5.583293 48 H 3.437404 5.712058 5.401931 10.235715 6.524964 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043170 9.094187 9.062675 7.972165 6.755446 27 C 8.751714 9.673153 9.446128 8.242698 7.147599 28 C 10.133510 11.059492 10.815943 9.594838 8.519469 29 C 10.860043 11.885015 11.770820 10.608541 9.453281 30 C 10.304276 11.426029 11.472657 10.406407 9.166386 31 C 8.939916 10.082320 10.183419 9.165252 7.896510 32 H 7.977259 8.427328 8.140650 7.360240 6.849290 33 H 9.076995 10.046655 10.108058 9.211249 8.148947 34 H 5.175511 6.058444 5.889976 4.774785 3.598487 35 H 6.796184 8.068378 8.396178 7.547219 6.170877 36 H 2.926052 4.245384 5.259626 5.274998 4.279023 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344037 9.150915 8.790038 7.531569 6.537524 42 H 11.939724 12.955290 12.815454 11.634099 10.498743 43 H 11.007175 12.180932 12.313801 11.297198 10.025310 44 H 7.008913 8.169822 8.492917 7.736952 6.502683 45 H 5.355588 6.449333 6.740493 6.029384 4.845693 46 H 6.432146 7.417521 7.287145 6.130138 4.898594 47 H 6.784379 7.936860 8.077448 7.109378 5.797434 48 H 7.829525 8.930551 8.921506 7.809992 6.527751 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555773 5.486438 6.282393 7.062429 7.116607 33 H 3.026013 3.484117 3.852058 3.854832 3.435918 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739865 4.020294 4.968303 5.018286 4.062169 36 H 7.288117 8.332780 9.610362 10.006599 9.160156 37 H 8.325715 9.172552 10.535582 11.145393 10.466066 38 H 10.066718 10.690415 12.076612 12.870382 12.364812 39 H 8.213258 8.302440 9.607602 10.716217 10.653824 40 H 5.948196 6.225130 7.577960 8.564178 8.370323 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973918 4.898679 4.949038 4.018683 45 H 3.456499 4.470859 5.687000 6.109058 5.412054 46 H 3.350394 3.701916 4.812317 5.528506 5.299699 47 H 4.010667 4.736853 5.666148 6.000049 5.444445 48 H 2.669734 3.181397 3.947196 4.292490 3.923314 31 32 33 34 35 31 C 0.000000 32 H 6.411545 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.880989 4.865386 0.000000 35 H 2.792150 7.124608 4.746490 3.537609 0.000000 36 H 7.798896 8.815386 8.533868 5.318140 5.198804 37 H 9.084058 8.440435 9.244502 5.702695 6.800873 38 H 11.008032 9.191796 10.887730 7.081070 8.937800 39 H 9.484259 7.399736 9.493877 5.053132 8.091921 40 H 7.155995 6.464084 7.559636 2.810556 5.629113 41 H 3.371464 5.128762 4.055767 3.180203 4.515087 42 H 3.388367 7.825374 4.616164 6.935454 6.025880 43 H 2.133801 7.914557 3.969329 6.558044 4.529360 44 H 2.787699 5.163009 2.714195 3.617896 2.592947 45 H 4.094691 4.590169 3.807012 2.510073 3.091213 46 H 4.293679 7.291111 6.156100 2.657917 3.062330 47 H 4.447391 8.528193 6.766039 3.933999 2.517889 48 H 3.119814 7.773030 5.643910 3.751434 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309956 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289128 4.958116 4.298251 0.000000 40 H 4.746983 4.295629 4.958571 2.481846 0.000000 41 H 8.267801 8.877843 10.191197 7.486478 5.567672 42 H 11.068920 12.228529 13.944790 11.703245 9.590492 43 H 9.643820 11.082723 13.086141 11.599293 9.273999 44 H 5.966030 7.004353 8.971549 8.267195 6.075356 45 H 4.825017 5.459941 7.269924 6.604319 4.538145 46 H 5.807176 6.867852 8.445889 6.358175 4.011391 47 H 5.388566 6.974374 8.872168 7.525527 5.128754 48 H 6.710508 8.108406 9.923104 8.076598 5.683649 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945761 4.491570 0.000000 45 H 4.550933 7.164021 6.059295 1.779292 0.000000 46 H 3.530790 6.493091 6.136209 4.755740 4.369449 47 H 4.902366 6.922398 6.029080 4.927153 4.844575 48 H 3.520047 5.196620 4.635344 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219793433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= 0.000001 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000013 -0.000009 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2280 2083. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2756. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2201 1155. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000224 -0.000004271 -0.000002184 2 9 -0.000001187 -0.000001857 -0.000000594 3 9 0.000002035 0.000004377 0.000001498 4 8 0.000000694 0.000001270 0.000000414 5 7 -0.000002931 0.000001187 0.000001270 6 7 -0.000002990 0.000001919 0.000001916 7 7 -0.000004176 0.000003155 0.000002852 8 7 0.000000623 -0.000001324 -0.000001216 9 7 0.000001158 0.000001524 0.000000337 10 6 -0.000003649 0.000003378 0.000002787 11 6 -0.000003518 0.000001793 0.000002053 12 6 -0.000002012 -0.000000463 0.000000422 13 6 -0.000000102 0.000000098 -0.000000087 14 6 0.000000867 -0.000001583 -0.000000924 15 6 0.000002849 -0.000001160 -0.000001464 16 6 0.000000520 -0.000002225 -0.000001356 17 6 -0.000000128 -0.000003795 -0.000001875 18 6 0.000000481 -0.000002324 -0.000001077 19 6 0.000001176 0.000000909 0.000000218 20 6 0.000000646 -0.000001451 -0.000000883 21 6 -0.000000126 -0.000002211 -0.000001006 22 6 0.000000044 -0.000001432 -0.000000726 23 6 0.000000834 0.000000130 -0.000000266 24 6 0.000001594 0.000000863 -0.000000057 25 6 0.000001518 0.000000105 -0.000000389 26 6 0.000000316 0.000000671 0.000000175 27 6 0.000000920 0.000002304 0.000000885 28 6 0.000001162 0.000002780 0.000001143 29 6 0.000000625 0.000001873 0.000000653 30 6 -0.000000295 0.000000259 0.000000252 31 6 -0.000000250 -0.000000413 0.000000099 32 1 -0.000004077 0.000004221 0.000003353 33 1 -0.000003455 0.000001293 0.000001785 34 1 0.000000751 0.000000871 0.000000196 35 1 0.000000389 -0.000002518 -0.000001298 36 1 -0.000000271 -0.000004873 -0.000002262 37 1 -0.000000889 -0.000003388 -0.000001410 38 1 -0.000000551 -0.000002047 -0.000000844 39 1 0.000002321 0.000002093 0.000000334 40 1 0.000002031 0.000000727 -0.000000294 41 1 0.000001512 0.000003082 0.000001010 42 1 0.000000733 0.000002368 0.000000911 43 1 -0.000000755 -0.000000537 -0.000000065 44 1 -0.000002578 -0.000001290 0.000000187 45 1 -0.000002183 -0.000000812 0.000000270 46 1 0.000003432 -0.000000199 -0.000001192 47 1 0.000003537 -0.000002273 -0.000002221 48 1 0.000003129 -0.000000801 -0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004873 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000618 RMS 0.000000117 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= 3.18D-12 DEPred=-3.59D-11 R=-8.87D-02 Trust test=-8.87D-02 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-3.24173333D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48343 0.51657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 -0.00000 0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 -0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 -0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 -0.00000 0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 0.00000 -0.00000 2.64299 R40 2.62107 0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 -0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61642 0.00000 -0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 0.00000 0.00000 1.91388 A4 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 -0.00000 0.00000 1.95550 A9 2.00828 -0.00000 -0.00000 0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 -0.00000 -0.00000 -0.00000 1.90657 A17 1.85650 -0.00000 -0.00000 0.00000 0.00000 1.85650 A18 1.93007 -0.00000 -0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 -0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 -0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 -0.00000 0.00000 -0.00000 1.92153 A25 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 0.00000 0.00000 -0.00000 0.00000 1.93659 A28 1.92829 -0.00000 -0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 -0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 -0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 0.00000 -0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 -0.00000 0.00000 1.92814 A36 1.90103 -0.00000 -0.00000 0.00000 0.00000 1.90103 A37 1.89784 -0.00000 -0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 -0.00000 0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 0.00000 0.00000 -0.00000 0.00000 2.13259 A41 2.16297 -0.00000 -0.00000 0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 -0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 -0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 -0.00000 0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 0.00000 0.00000 -0.00000 0.00000 2.11160 A49 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10563 -0.00000 -0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 -0.00000 -0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13042 0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 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=-3.264674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963357 7.933969 6.651628 2 9 0 -2.033480 10.791899 2.892946 3 9 0 2.330430 9.570820 -0.073275 4 8 0 1.107537 8.410824 4.416119 5 7 0 1.139994 11.152615 5.064391 6 7 0 2.168759 10.875896 5.890106 7 7 0 2.738531 12.508535 4.434597 8 7 0 -0.478883 7.355815 6.488330 9 7 0 3.707016 4.241713 12.056727 10 6 0 3.100295 11.713506 5.476450 11 6 0 1.500075 12.121396 4.200890 12 6 0 -0.086694 10.387073 5.130333 13 6 0 -0.047050 9.169783 4.171169 14 6 0 -1.327774 8.298335 4.357735 15 6 0 -1.293616 7.068919 3.440050 16 6 0 -1.457890 7.852539 5.790803 17 6 0 -2.195281 7.250109 8.027579 18 6 0 -0.874480 7.014110 7.766717 19 6 0 2.936085 4.714021 11.333928 20 6 0 0.108859 6.431824 8.698278 21 6 0 -0.140716 6.388290 10.075656 22 6 0 0.780880 5.823551 10.942999 23 6 0 1.975861 5.299571 10.436800 24 6 0 2.241288 5.346996 9.064429 25 6 0 1.310567 5.910797 8.204374 26 6 0 0.048635 9.668731 2.734310 27 6 0 1.163735 9.371494 1.952152 28 6 0 1.248235 9.869676 0.660843 29 6 0 0.260976 10.664954 0.101227 30 6 0 -0.856143 10.968329 0.872970 31 6 0 -0.940068 10.468431 2.161396 32 1 0 4.072598 11.757345 5.945534 33 1 0 0.833757 12.504646 3.439974 34 1 0 1.010898 8.011550 5.298138 35 1 0 -2.196968 8.913814 4.110619 36 1 0 -2.752105 7.042061 8.928910 37 1 0 -1.053392 6.815276 10.477739 38 1 0 0.587733 5.792818 12.009295 39 1 0 3.170516 4.941082 8.680821 40 1 0 1.505602 5.946006 7.138825 41 1 0 1.961097 8.762100 2.357478 42 1 0 0.371487 11.034083 -0.911207 43 1 0 -1.661405 11.585884 0.492841 44 1 0 -0.929911 11.037467 4.890383 45 1 0 -0.180547 10.044661 6.162653 46 1 0 -0.400369 6.477147 3.649367 47 1 0 -2.176683 6.447453 3.604244 48 1 0 -1.273995 7.375098 2.391689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812496 0.000000 3 F 8.713655 5.416015 0.000000 4 O 4.668733 4.225584 4.795385 0.000000 5 N 5.451283 3.862152 5.505890 2.817575 0.000000 6 N 5.964349 5.162250 6.106658 3.061929 1.347863 7 N 7.638940 5.300529 5.396075 4.410410 2.188717 8 N 2.556078 5.210588 7.473497 2.814931 4.366241 9 N 9.345680 12.642512 13.320335 9.083925 10.160854 10 C 7.241120 5.820610 5.998604 4.000387 2.080186 11 C 6.592638 3.995533 5.046129 3.737480 1.346784 12 C 4.075198 2.993286 5.795369 2.416992 1.447469 13 C 4.023028 2.865488 4.881450 1.403242 2.477608 14 C 2.840745 2.976826 5.885196 2.438607 3.838771 15 C 3.721636 3.835010 5.633532 2.918725 5.023695 16 C 1.736111 4.167579 7.189664 2.963588 4.262297 17 C 1.717803 6.239784 9.565124 5.029763 5.927402 18 C 2.540270 6.274441 8.847242 4.135905 5.337405 19 C 8.191179 11.527678 12.412881 8.053945 9.164526 20 C 3.985440 7.569792 9.577517 4.821897 6.046011 21 C 4.698978 8.635140 10.919517 6.138334 7.032196 22 C 6.073635 9.869572 11.738885 7.028574 7.942664 23 C 6.757474 10.156289 11.350373 6.832458 7.988716 24 C 6.293041 9.274039 10.067088 5.681480 7.135710 25 C 4.977014 7.951042 9.107984 4.543373 6.112712 26 C 5.237067 2.371049 3.619214 2.352038 2.970228 27 C 6.417510 3.622820 2.345904 2.645218 3.585943 28 C 7.574560 4.074608 1.341414 4.031146 4.587906 29 C 7.795021 3.615845 2.347386 4.941261 5.063939 30 C 6.858613 2.344686 3.605920 4.790696 4.646131 31 C 5.538896 1.354749 4.061481 3.675623 3.636227 32 H 8.038746 6.894532 6.636423 4.725453 3.121263 33 H 6.754545 3.384345 4.815629 4.217487 2.135532 34 H 4.199125 4.773209 5.746700 0.972994 3.152395 35 H 2.829165 2.244250 6.199513 3.356499 4.130039 36 H 2.454820 7.142168 10.642656 6.093901 6.854166 37 H 4.420245 8.619929 11.417845 6.630130 7.275149 38 H 6.774907 10.722377 12.778841 8.048632 8.790000 39 H 7.120350 9.737202 9.938531 5.872195 7.468917 40 H 4.915379 7.350868 8.113816 3.694173 5.616558 41 H 6.586028 4.512588 2.588242 2.256094 3.703532 42 H 8.827704 4.507116 2.584710 5.983615 6.025979 43 H 7.277514 2.555261 4.507296 5.756748 5.379091 44 H 4.107138 2.295195 6.117089 3.357882 2.080395 45 H 3.526775 3.831802 6.739164 2.716425 2.043911 46 H 4.207708 4.675073 5.557531 2.569202 5.122013 47 H 3.480680 4.404619 6.602548 3.911530 5.938933 48 H 4.616639 3.535902 4.887650 3.292832 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445094 6.412496 0.000000 9 N 9.187266 11.286061 7.630625 0.000000 10 C 1.319266 1.359560 5.729214 9.974761 0.000000 11 C 2.202693 1.318435 5.644415 11.343464 2.086656 12 C 2.429665 3.600909 3.344622 10.006629 3.469312 13 C 3.282586 4.356159 2.974255 10.028006 4.252066 14 C 4.606271 5.853762 2.479595 10.053844 5.702870 15 C 5.699464 6.843739 3.168298 10.355991 6.710110 16 C 4.722619 6.413076 1.300666 8.886851 5.981884 17 C 6.063000 8.056244 2.307917 7.753812 7.380603 18 C 5.262734 7.371945 1.381134 6.861522 6.567228 19 C 8.257887 10.411256 6.490062 1.157518 9.128516 20 C 5.646131 7.875314 2.466389 5.387253 6.872047 21 C 6.556761 8.807327 3.730867 4.830888 7.746920 22 C 7.279020 9.533137 4.876362 3.507831 8.363875 23 C 7.197572 9.411549 5.083731 2.596176 8.185840 24 C 6.375760 8.542261 4.250996 3.510536 7.358256 25 C 5.544777 7.731782 2.869672 4.834194 6.657036 26 C 3.988887 4.265091 4.440780 11.390512 4.584001 27 C 4.333680 4.299249 5.228582 11.614016 4.653597 28 C 5.404167 4.840018 6.577389 12.945492 5.479042 29 C 6.098790 5.321199 7.231382 14.002400 6.168810 30 C 5.859200 5.289527 6.687664 13.825564 6.115613 31 C 4.871766 4.781376 5.350087 12.581136 5.372554 32 H 2.098721 2.151035 6.354847 9.693558 1.080432 33 H 3.230820 2.148826 6.125844 12.279256 3.148068 34 H 3.145719 4.894210 2.016431 8.195076 4.254628 35 H 5.106458 6.114420 3.321549 10.946515 6.145305 36 H 6.938842 8.957024 3.349986 7.703599 8.245755 37 H 6.922230 9.127510 4.066648 5.637191 8.139943 38 H 8.110598 10.349050 5.836238 3.483979 9.167637 39 H 6.634276 8.688116 4.894493 3.489083 7.492573 40 H 5.128635 7.204148 2.519700 5.651248 6.210523 41 H 4.121980 4.353688 4.999508 10.842397 4.442585 42 H 7.036551 6.029471 8.306981 15.014305 6.979267 43 H 6.656178 5.978977 7.432209 14.713268 6.893942 44 H 3.259955 3.978599 4.038740 10.910539 4.128325 45 H 2.506885 4.192597 2.724879 9.139336 3.744309 46 H 5.565099 6.844481 2.972866 9.620368 6.558380 47 H 6.612045 7.847645 3.467794 10.532221 7.686545 48 H 6.028853 6.828324 4.173134 11.315545 6.889989 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332641 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823325 3.914571 2.549920 1.534528 0.000000 16 C 5.431438 2.956393 2.519685 1.506435 2.483362 17 C 7.213088 4.762427 4.813724 3.913962 4.678809 18 C 6.666183 4.352931 4.273117 3.670949 4.347267 19 C 10.383235 8.933381 8.947515 8.927210 9.260088 20 C 7.384660 5.330335 5.292962 4.938430 5.479215 21 C 8.370995 6.359984 6.527514 6.144265 6.769320 22 C 9.253978 7.440799 7.598711 7.344159 7.883446 23 C 9.254741 7.635142 7.637332 7.540664 7.923041 24 C 8.372329 6.804335 6.617716 6.603148 6.862521 25 C 7.391572 5.607059 5.360117 5.240020 5.551739 26 C 3.205168 2.505047 1.524031 2.531403 3.009773 27 C 3.568180 3.563118 2.535887 3.625758 3.681612 28 C 4.203046 4.693195 3.806573 4.771996 4.693532 29 C 4.523696 5.048762 4.346820 5.122780 5.147423 30 C 4.237497 4.365209 3.842853 4.415302 4.688996 31 C 3.584150 3.090219 2.554047 3.111838 3.649196 32 H 3.129567 4.454426 5.178354 6.606806 7.553479 33 H 1.081597 2.861584 3.525873 4.817423 5.837195 34 H 4.281832 2.622208 1.931531 2.536925 3.106739 35 H 4.895391 2.768315 2.165949 1.093334 2.160867 36 H 8.138479 5.720376 5.872020 4.950008 5.679392 37 H 8.606621 6.502844 6.806559 6.303110 7.046354 38 H 10.092296 8.299526 8.558215 8.276058 8.865656 39 H 8.626532 7.271464 6.969332 7.084831 7.205681 40 H 6.838635 5.127623 4.648703 4.614752 4.772577 41 H 3.859479 3.810868 2.736482 3.877213 3.825178 42 H 5.346914 6.093337 5.429672 6.175238 6.117886 43 H 4.902179 5.042142 4.687621 5.084948 5.405949 44 H 2.748660 1.091606 2.187454 2.818662 4.240886 45 H 3.314488 1.091668 2.179275 2.761071 4.184080 46 H 5.981088 4.192753 2.765394 2.163005 1.091741 47 H 6.787353 4.713556 3.502545 2.171211 1.092239 48 H 5.787574 4.240501 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721980 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538798 4.937615 3.764482 2.456426 2.420365 25 C 4.154521 3.757125 2.486619 3.724069 1.399826 26 C 3.861389 6.237275 5.764051 10.336342 6.786024 27 C 4.890335 7.259068 6.597026 10.623135 7.434019 28 C 6.140720 8.543344 7.946925 11.972651 8.815745 29 C 6.575367 8.973373 8.566076 12.990127 9.583936 30 C 5.852805 8.173547 7.947322 12.764365 9.096513 31 C 4.503734 6.807735 6.584547 11.501006 7.754049 32 H 6.771835 7.996024 7.091443 8.940630 7.186793 33 H 5.693869 7.604693 7.196163 11.288407 8.065631 34 H 2.522482 4.278928 3.262425 7.142185 3.856185 35 H 2.120273 4.255642 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817354 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184733 5.877934 4.636272 2.673106 3.405342 40 H 3.772839 4.023320 2.683260 4.600322 2.149140 41 H 4.929959 7.191081 6.352624 9.895161 7.004764 42 H 7.641058 10.040351 9.644635 14.016550 10.657953 43 H 6.484418 8.709549 8.627262 13.634097 9.850247 44 H 3.351609 5.078113 4.946087 9.820956 6.065563 45 H 2.564230 3.917476 3.498400 8.054266 4.423318 46 H 2.756048 4.794572 4.179196 8.561134 5.074729 47 H 2.696659 4.495609 4.398070 9.428319 5.583291 48 H 3.437404 5.712062 5.401931 10.235710 6.524962 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043166 9.094183 9.062677 7.972172 6.755453 27 C 8.751709 9.673149 9.446129 8.242704 7.147606 28 C 10.133505 11.059488 10.815943 9.594844 8.519476 29 C 10.860039 11.885011 11.770821 10.608548 9.453288 30 C 10.304272 11.426026 11.472659 10.406414 9.166392 31 C 8.939911 10.082317 10.183421 9.165259 7.896516 32 H 7.977260 8.427335 8.140677 7.360283 6.849328 33 H 9.076986 10.046652 10.108070 9.211275 8.148970 34 H 5.175506 6.058441 5.889978 4.774793 3.598496 35 H 6.796183 8.068378 8.396179 7.547220 6.170879 36 H 2.926055 4.245386 5.259626 5.274996 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344032 9.150910 8.790039 7.531576 6.537532 42 H 11.939719 12.955286 12.815456 11.634105 10.498750 43 H 11.007171 12.180929 12.313803 11.297205 10.025317 44 H 7.008903 8.169815 8.492920 7.736964 6.502694 45 H 5.355579 6.449327 6.740497 6.029398 4.845707 46 H 6.432146 7.417520 7.287139 6.130129 4.898586 47 H 6.784381 7.936860 8.077442 7.109366 5.797423 48 H 7.829525 8.930550 8.921502 7.809985 6.527745 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555767 5.486426 6.282378 7.062415 7.116596 33 H 3.026019 3.484127 3.852068 3.854838 3.435920 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968305 5.018287 4.062169 36 H 7.288115 8.332779 9.610362 10.006597 9.160154 37 H 8.325705 9.172542 10.535572 11.145384 10.466056 38 H 10.066711 10.690408 12.076605 12.870375 12.364805 39 H 8.213269 8.302451 9.607613 10.716228 10.653835 40 H 5.948209 6.225144 7.577973 8.564190 8.370335 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973917 4.898679 4.949039 4.018685 45 H 3.456499 4.470858 5.686998 6.109058 5.412055 46 H 3.350395 3.701919 4.812320 5.528509 5.299701 47 H 4.010669 4.736857 5.666153 6.000052 5.444447 48 H 2.669736 3.181401 3.947200 4.292494 3.923316 31 32 33 34 35 31 C 0.000000 32 H 6.411538 0.000000 33 H 2.987874 4.162497 0.000000 34 H 4.436404 4.880995 4.865395 0.000000 35 H 2.792150 7.124608 4.746487 3.537610 0.000000 36 H 7.798893 8.815385 8.533854 5.318139 5.198804 37 H 9.084048 8.440421 9.244480 5.702686 6.800871 38 H 11.008026 9.191793 10.887719 7.081064 8.937799 39 H 9.484270 7.399796 9.493914 5.053144 8.091923 40 H 7.156006 6.464137 7.559671 2.810575 5.629116 41 H 3.371464 5.128750 4.055779 3.180202 4.515089 42 H 3.388367 7.825358 4.616170 6.935453 6.025881 43 H 2.133800 7.914547 3.969327 6.558044 4.529360 44 H 2.787700 5.163009 2.714190 3.617896 2.592946 45 H 4.094693 4.590171 3.807010 2.510073 3.091215 46 H 4.293679 7.291112 6.156108 2.657915 3.062330 47 H 4.447391 8.528195 6.766042 3.933998 2.517889 48 H 3.119815 7.773028 5.643916 3.751433 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309963 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289125 4.958116 4.298251 0.000000 40 H 4.746979 4.295629 4.958571 2.481846 0.000000 41 H 8.267801 8.877833 10.191189 7.486490 5.567687 42 H 11.068919 12.228520 13.944783 11.703256 9.590503 43 H 9.643817 11.082715 13.086135 11.599304 9.274010 44 H 5.966017 7.004334 8.971538 8.267213 6.075375 45 H 4.825007 5.459922 7.269913 6.604340 4.538169 46 H 5.807182 6.867855 8.445889 6.358163 4.011378 47 H 5.388574 6.974382 8.872171 7.525511 5.128736 48 H 6.710513 8.108408 9.923104 8.076589 5.683641 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945762 4.491572 0.000000 45 H 4.550930 7.164020 6.059297 1.779292 0.000000 46 H 3.530795 6.493094 6.136209 4.755739 4.369449 47 H 4.902371 6.922402 6.029081 4.927152 4.844576 48 H 3.520052 5.196624 4.635345 4.446887 4.747880 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218676175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3580 3414. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000095 -0.000004327 -0.000002125 2 9 -0.000001194 -0.000001831 -0.000000489 3 9 0.000001913 0.000004352 0.000001572 4 8 0.000000726 0.000001309 0.000000466 5 7 -0.000002873 0.000001097 0.000001383 6 7 -0.000003035 0.000002079 0.000002118 7 7 -0.000004185 0.000003176 0.000002777 8 7 0.000000801 -0.000001334 -0.000000840 9 7 0.000001256 0.000001529 0.000000431 10 6 -0.000003737 0.000003189 0.000002707 11 6 -0.000003351 0.000001894 0.000001893 12 6 -0.000002041 -0.000000365 0.000000430 13 6 0.000000049 -0.000000051 0.000000027 14 6 0.000000872 -0.000001536 -0.000001063 15 6 0.000002890 -0.000001197 -0.000001510 16 6 0.000000681 -0.000002158 -0.000001239 17 6 0.000000101 -0.000003908 -0.000001930 18 6 0.000000447 -0.000002267 -0.000001297 19 6 0.000000933 0.000001019 -0.000000023 20 6 0.000000573 -0.000001443 -0.000000948 21 6 -0.000000151 -0.000002266 -0.000001045 22 6 0.000000001 -0.000001532 -0.000000725 23 6 0.000000966 0.000000077 -0.000000179 24 6 0.000001665 0.000000974 -0.000000020 25 6 0.000001477 0.000000173 -0.000000363 26 6 0.000000212 0.000000635 0.000000285 27 6 0.000001026 0.000002266 0.000000756 28 6 0.000001219 0.000002852 0.000000939 29 6 0.000000581 0.000001837 0.000000794 30 6 -0.000000189 0.000000289 0.000000137 31 6 -0.000000362 -0.000000317 -0.000000065 32 1 -0.000004088 0.000004209 0.000003349 33 1 -0.000003479 0.000001285 0.000001776 34 1 0.000000696 0.000000843 0.000000211 35 1 0.000000304 -0.000002479 -0.000001318 36 1 -0.000000282 -0.000004892 -0.000002334 37 1 -0.000000922 -0.000003496 -0.000001421 38 1 -0.000000607 -0.000002119 -0.000000871 39 1 0.000002356 0.000002199 0.000000333 40 1 0.000002079 0.000000792 -0.000000238 41 1 0.000001512 0.000003031 0.000001028 42 1 0.000000732 0.000002354 0.000000950 43 1 -0.000000721 -0.000000533 -0.000000034 44 1 -0.000002628 -0.000001284 0.000000202 45 1 -0.000002196 -0.000000884 0.000000227 46 1 0.000003444 -0.000000206 -0.000001160 47 1 0.000003505 -0.000002272 -0.000002207 48 1 0.000003120 -0.000000763 -0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004892 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000069 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= 1.55D-11 DEPred=-3.26D-11 R=-4.74D-01 Trust test=-4.74D-01 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.20276331D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.412815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963367 7.933948 6.651623 2 9 0 -2.033476 10.791914 2.892952 3 9 0 2.330409 9.570793 -0.073289 4 8 0 1.107532 8.410826 4.416119 5 7 0 1.140007 11.152609 5.064394 6 7 0 2.168756 10.875892 5.890130 7 7 0 2.738571 12.508498 4.434601 8 7 0 -0.478884 7.355830 6.488334 9 7 0 3.707028 4.241739 12.056729 10 6 0 3.100310 11.713482 5.476473 11 6 0 1.500114 12.121370 4.200881 12 6 0 -0.086690 10.387080 5.130331 13 6 0 -0.047052 9.169788 4.171169 14 6 0 -1.327781 8.298346 4.357739 15 6 0 -1.293635 7.068933 3.440050 16 6 0 -1.457893 7.852546 5.790806 17 6 0 -2.195289 7.250087 8.027572 18 6 0 -0.874482 7.014109 7.766716 19 6 0 2.936095 4.714043 11.333929 20 6 0 0.108860 6.431829 8.698278 21 6 0 -0.140738 6.388248 10.075650 22 6 0 0.780861 5.823514 10.942993 23 6 0 1.975868 5.299588 10.436801 24 6 0 2.241317 5.347060 9.064435 25 6 0 1.310593 5.910853 8.204380 26 6 0 0.048631 9.668732 2.734308 27 6 0 1.163724 9.371483 1.952145 28 6 0 1.248221 9.869661 0.660835 29 6 0 0.260965 10.664945 0.101222 30 6 0 -0.856148 10.968330 0.872969 31 6 0 -0.940070 10.468437 2.161397 32 1 0 4.072605 11.757317 5.945572 33 1 0 0.833813 12.504615 3.439948 34 1 0 1.010892 8.011555 5.298140 35 1 0 -2.196972 8.913831 4.110628 36 1 0 -2.752116 7.042023 8.928897 37 1 0 -1.053435 6.815191 10.477729 38 1 0 0.587695 5.792744 12.009284 39 1 0 3.170565 4.941187 8.680832 40 1 0 1.505646 5.946097 7.138835 41 1 0 1.961083 8.762084 2.357469 42 1 0 0.371473 11.034070 -0.911214 43 1 0 -1.661407 11.585890 0.492842 44 1 0 -0.929900 11.037482 4.890377 45 1 0 -0.180550 10.044669 6.162650 46 1 0 -0.400390 6.477155 3.649361 47 1 0 -2.176704 6.447471 3.604247 48 1 0 -1.274017 7.375115 2.391689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812512 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668737 4.225583 4.795387 0.000000 5 N 5.451307 3.862157 5.505905 2.817568 0.000000 6 N 5.964360 5.162255 6.106700 3.061937 1.347863 7 N 7.638965 5.300545 5.396089 4.410391 2.188717 8 N 2.556079 5.210585 7.473492 2.814925 4.366227 9 N 9.345681 12.642507 13.320331 9.083919 10.160830 10 C 7.241134 5.820620 5.998644 4.000381 2.080186 11 C 6.592670 3.995546 5.046123 3.737457 1.346785 12 C 4.075225 2.993281 5.795373 2.416991 1.447469 13 C 4.023039 2.865486 4.881450 1.403242 2.477608 14 C 2.840744 2.976825 5.885192 2.438608 3.838770 15 C 3.721620 3.835006 5.633520 2.918731 5.023696 16 C 1.736111 4.167581 7.189660 2.963586 4.262296 17 C 1.717803 6.239795 9.565123 5.029765 5.927419 18 C 2.540271 6.274444 8.847239 4.135904 5.337405 19 C 8.191180 11.527673 12.412877 8.053939 9.164504 20 C 3.985440 7.569792 9.577513 4.821893 6.046002 21 C 4.698977 8.635153 10.919529 6.138345 7.032221 22 C 6.073634 9.869582 11.738896 7.028583 7.942680 23 C 6.757474 10.156285 11.350369 6.832453 7.988697 24 C 6.293043 9.274022 10.067068 5.681458 7.135658 25 C 4.977017 7.951026 9.107963 4.543349 6.112660 26 C 5.237075 2.371049 3.619214 2.352039 2.970235 27 C 6.417513 3.622820 2.345904 2.645220 3.585954 28 C 7.574563 4.074608 1.341414 4.031149 4.587919 29 C 7.795025 3.615845 2.347386 4.941262 5.063952 30 C 6.858621 2.344687 3.605920 4.790697 4.646142 31 C 5.538906 1.354749 4.061480 3.675624 3.636235 32 H 8.038754 6.894543 6.636477 4.725451 3.121262 33 H 6.754585 3.384360 4.815594 4.217457 2.135532 34 H 4.199128 4.773206 5.746703 0.972994 3.152385 35 H 2.829167 2.244250 6.199512 3.356500 4.130039 36 H 2.454819 7.142181 10.642655 6.093904 6.854190 37 H 4.420243 8.619956 11.417869 6.630154 7.275203 38 H 6.774905 10.722395 12.778861 8.048648 8.790034 39 H 7.120353 9.737176 9.938498 5.872161 7.468839 40 H 4.915384 7.350840 8.113778 3.694126 5.616473 41 H 6.586029 4.512588 2.588242 2.256097 3.703541 42 H 8.827707 4.507116 2.584710 5.983617 6.025993 43 H 7.277524 2.555261 4.507296 5.756749 5.379102 44 H 4.107176 2.295189 6.117089 3.357882 2.080396 45 H 3.526799 3.831793 6.739170 2.716426 2.043910 46 H 4.207692 4.675069 5.557517 2.569208 5.122013 47 H 3.480654 4.404615 6.602536 3.911535 5.938933 48 H 4.616625 3.535895 4.887639 3.292839 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445074 6.412474 0.000000 9 N 9.187231 11.286011 7.630625 0.000000 10 C 1.319265 1.359560 5.729190 9.974709 0.000000 11 C 2.202693 1.318435 5.644399 11.343429 2.086656 12 C 2.429664 3.600910 3.344617 10.006623 3.469311 13 C 3.282594 4.356154 2.974252 10.028002 4.252068 14 C 4.606271 5.853760 2.479596 10.053845 5.702868 15 C 5.699472 6.843733 3.168306 10.356003 6.710112 16 C 4.722612 6.413072 1.300666 8.886852 5.981876 17 C 6.063003 8.056259 2.307917 7.753812 7.380607 18 C 5.262722 7.371937 1.381134 6.861522 6.567214 19 C 8.257853 10.411209 6.490062 1.157518 9.128467 20 C 5.646111 7.875292 2.466389 5.387254 6.872020 21 C 6.556774 8.807344 3.730870 4.830888 7.746930 22 C 7.279025 9.533142 4.876365 3.507831 8.363875 23 C 7.197541 9.411509 5.083732 2.596176 8.185796 24 C 6.375694 8.542179 4.250994 3.510536 7.358170 25 C 5.544710 7.731706 2.869669 4.834194 6.656956 26 C 3.988907 4.265096 4.440777 11.390507 4.584018 27 C 4.333712 4.299254 5.228578 11.614012 4.653623 28 C 5.404204 4.840032 6.577385 12.945487 5.479077 29 C 6.098822 5.321221 7.231378 14.002395 6.168844 30 C 5.859222 5.289550 6.687661 13.825559 6.115640 31 C 4.871783 4.781392 5.350083 12.581132 5.372573 32 H 2.098720 2.151035 6.354819 9.693493 1.080432 33 H 3.230820 2.148826 6.125831 12.279226 3.148068 34 H 3.145716 4.894187 2.016425 8.195071 4.254613 35 H 5.106456 6.114424 3.321548 10.946514 6.145305 36 H 6.938849 8.957047 3.349986 7.703601 8.245765 37 H 6.922274 9.127566 4.066654 5.637190 8.139989 38 H 8.110623 10.349079 5.836242 3.483979 9.167660 39 H 6.634182 8.687997 4.894489 3.489083 7.492452 40 H 5.128534 7.204033 2.519694 5.651247 6.210405 41 H 4.122015 4.353685 4.999504 10.842393 4.442609 42 H 7.036585 6.029496 8.306977 15.014301 6.979305 43 H 6.656197 5.979003 7.432206 14.713264 6.893969 44 H 3.259951 3.978605 4.038742 10.910537 4.128325 45 H 2.506878 4.192598 2.724872 9.139334 3.744304 46 H 5.565110 6.844471 2.972877 9.620384 6.558381 47 H 6.612049 7.847640 3.467805 10.532236 7.686545 48 H 6.028865 6.828321 4.173141 11.315558 6.889997 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332633 1.550279 0.000000 14 C 4.757846 2.549513 1.560284 0.000000 15 C 5.823316 3.914572 2.549921 1.534528 0.000000 16 C 5.431438 2.956398 2.519686 1.506435 2.483361 17 C 7.213110 4.762449 4.813732 3.913961 4.678798 18 C 6.666183 4.352940 4.273119 3.670950 4.347267 19 C 10.383203 8.933376 8.947511 8.927211 9.260099 20 C 7.384649 5.330338 5.292961 4.938431 5.479220 21 C 8.371020 6.360013 6.527528 6.144270 6.769319 22 C 9.253993 7.440821 7.598722 7.344163 7.883448 23 C 9.254715 7.635139 7.637328 7.540665 7.923051 24 C 8.372264 6.804307 6.617698 6.603146 6.862539 25 C 7.391511 5.607030 5.360097 5.240018 5.551755 26 C 3.205163 2.505047 1.524031 2.531402 3.009768 27 C 3.568171 3.563121 2.535888 3.625755 3.681604 28 C 4.203043 4.693198 3.806574 4.771993 4.693522 29 C 4.523701 5.048763 4.346820 5.122777 5.147413 30 C 4.237507 4.365209 3.842853 4.415300 4.688987 31 C 3.584157 3.090217 2.554047 3.111837 3.649190 32 H 3.129567 4.454425 5.178358 6.606804 7.553484 33 H 1.081597 2.861585 3.525858 4.817418 5.837180 34 H 4.281809 2.622207 1.931531 2.536926 3.106747 35 H 4.895395 2.768311 2.165949 1.093334 2.160867 36 H 8.138510 5.720403 5.872029 4.950006 5.679378 37 H 8.606681 6.502896 6.806587 6.303118 7.046347 38 H 10.092332 8.299562 8.558234 8.276064 8.865655 39 H 8.626436 7.271418 6.969303 7.084826 7.205704 40 H 6.838537 5.127568 4.648666 4.614746 4.772603 41 H 3.859463 3.810873 2.736483 3.877210 3.825171 42 H 5.346921 6.093338 5.429671 6.175234 6.117875 43 H 4.902194 5.042140 4.687620 5.084946 5.405941 44 H 2.748670 1.091605 2.187455 2.818666 4.240888 45 H 3.314491 1.091668 2.179274 2.761066 4.184079 46 H 5.981075 4.192755 2.765394 2.163005 1.091741 47 H 6.787347 4.713556 3.502546 2.171212 1.092239 48 H 5.787565 4.240500 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715820 3.026312 2.502250 3.721979 1.400483 22 C 5.972774 4.403663 3.774442 2.455360 2.420822 23 C 6.316137 5.196862 4.265375 1.438658 2.791084 24 C 5.538797 4.937618 3.764483 2.456426 2.420365 25 C 4.154519 3.757128 2.486619 3.724069 1.399826 26 C 3.861388 6.237280 5.764052 10.336337 6.786023 27 C 4.890333 7.259070 6.597025 10.623131 7.434017 28 C 6.140717 8.543345 7.946924 11.972646 8.815743 29 C 6.575365 8.973376 8.566076 12.990122 9.583934 30 C 5.852805 8.173553 7.947324 12.764360 9.096513 31 C 4.503735 6.807742 6.584549 11.501002 7.754048 32 H 6.771824 7.996021 7.091422 8.940568 7.186758 33 H 5.693873 7.604723 7.196169 11.288380 8.065625 34 H 2.522480 4.278929 3.262423 7.142180 3.856181 35 H 2.120273 4.255643 4.327228 9.806257 5.702958 36 H 3.489925 1.079692 2.208382 6.599955 2.934400 37 H 4.817359 2.737925 2.724185 4.589581 2.159709 38 H 6.862703 5.071773 4.650707 2.671082 3.405947 39 H 6.184730 5.877938 4.636272 2.673106 3.405342 40 H 3.772836 4.023327 2.683261 4.600321 2.149141 41 H 4.929955 7.191080 6.352622 9.895157 7.004761 42 H 7.641056 10.040353 9.644634 14.016546 10.657951 43 H 6.484419 8.709556 8.627264 13.634092 9.850247 44 H 3.351621 5.078145 4.946102 9.820954 6.065572 45 H 2.564230 3.917499 3.498409 8.054264 4.423323 46 H 2.756048 4.794561 4.179198 8.561149 5.074736 47 H 2.696658 4.495591 4.398069 9.428333 5.583296 48 H 3.437403 5.712053 5.401932 10.235722 6.524967 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043179 9.094194 9.062674 7.972153 6.755434 27 C 8.751722 9.673159 9.446126 8.242685 7.147585 28 C 10.133518 11.059499 10.815940 9.594825 8.519456 29 C 10.860051 11.885022 11.770817 10.608529 9.453269 30 C 10.304285 11.426036 11.472656 10.406396 9.166375 31 C 8.939925 10.082328 10.183418 9.165242 7.896499 32 H 7.977262 8.427326 8.140621 7.360185 6.849239 33 H 9.077016 10.046670 10.108048 9.211216 8.148915 34 H 5.175517 6.058449 5.889973 4.774773 3.598472 35 H 6.796186 8.068380 8.396178 7.547216 6.170875 36 H 2.926048 4.245382 5.259627 5.275002 4.279027 37 H 1.084880 2.136477 3.387537 3.874043 3.402143 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146623 1.083823 41 H 8.344044 9.150921 8.790035 7.531555 6.537510 42 H 11.939732 12.955297 12.815452 11.634087 10.498731 43 H 11.007185 12.180940 12.313800 11.297188 10.025300 44 H 7.008937 8.169842 8.492922 7.736942 6.502672 45 H 5.355611 6.449352 6.740497 6.029372 4.845679 46 H 6.432146 7.417524 7.287153 6.130151 4.898607 47 H 6.784373 7.936857 8.077455 7.109393 5.797450 48 H 7.829526 8.930553 8.921512 7.810001 6.527760 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555788 5.486461 6.282423 7.062458 7.116629 33 H 3.025999 3.484094 3.852037 3.854820 3.435916 34 H 3.200846 3.615030 5.001348 5.883097 5.640079 35 H 2.739866 4.020295 4.968304 5.018286 4.062169 36 H 7.288121 8.332782 9.610364 10.006601 9.160162 37 H 8.325732 9.172568 10.535598 11.145410 10.466083 38 H 10.066730 10.690427 12.076625 12.870394 12.364825 39 H 8.213239 8.302419 9.607581 10.716198 10.653806 40 H 5.948173 6.225105 7.577936 8.564156 8.370303 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734892 3.973917 4.898678 4.949036 4.018680 45 H 3.456499 4.470861 5.687002 6.109058 5.412052 46 H 3.350389 3.701909 4.812308 5.528497 5.299691 47 H 4.010664 4.736850 5.666143 6.000042 5.444439 48 H 2.669731 3.181394 3.947190 4.292481 3.923305 31 32 33 34 35 31 C 0.000000 32 H 6.411560 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.880982 4.865369 0.000000 35 H 2.792150 7.124608 4.746493 3.537609 0.000000 36 H 7.798902 8.815387 8.533894 5.318141 5.198804 37 H 9.084076 8.440459 9.244545 5.702708 6.800878 38 H 11.008045 9.191808 10.887759 7.081079 8.937803 39 H 9.484242 7.399659 9.493825 5.053113 8.091917 40 H 7.155974 6.464011 7.559582 2.810526 5.629109 41 H 3.371464 5.128785 4.055741 3.180205 4.515088 42 H 3.388367 7.825406 4.616153 6.935455 6.025880 43 H 2.133801 7.914578 3.969334 6.558044 4.529360 44 H 2.787696 5.163008 2.714204 3.617897 2.592947 45 H 4.094689 4.590165 3.807016 2.510073 3.091205 46 H 4.293673 7.291117 6.156085 2.657926 3.062331 47 H 4.447386 8.528196 6.766032 3.934006 2.517889 48 H 3.119807 7.773040 5.643896 3.751443 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309945 0.000000 38 H 4.712093 2.466652 0.000000 39 H 6.289133 4.958116 4.298251 0.000000 40 H 4.746989 4.295630 4.958571 2.481845 0.000000 41 H 8.267801 8.877857 10.191208 7.486456 5.567645 42 H 11.068922 12.228546 13.944803 11.703225 9.590470 43 H 9.643827 11.082742 13.086155 11.599276 9.273980 44 H 5.966054 7.004391 8.971578 8.267174 6.075330 45 H 4.825034 5.459978 7.269952 6.604297 4.538115 46 H 5.807167 6.867849 8.445889 6.358192 4.011412 47 H 5.388552 6.974361 8.872160 7.525549 5.128781 48 H 6.710500 8.108404 9.923105 8.076610 5.683662 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945759 4.491566 0.000000 45 H 4.550936 7.164021 6.059292 1.779292 0.000000 46 H 3.530785 6.493081 6.136201 4.755742 4.369452 47 H 4.902364 6.922390 6.029073 4.927154 4.844574 48 H 3.520047 5.196611 4.635334 4.446885 4.747877 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367492 0.0722981 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218619648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000017 -0.000010 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1282 695. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3128 1474. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000223 -0.000004350 -0.000002184 2 9 -0.000001200 -0.000001809 -0.000000656 3 9 0.000002118 0.000004361 0.000001436 4 8 0.000000701 0.000001181 0.000000248 5 7 -0.000002988 0.000001242 0.000001188 6 7 -0.000002830 0.000001847 0.000001760 7 7 -0.000003971 0.000002928 0.000002775 8 7 0.000000599 -0.000001346 -0.000000943 9 7 0.000001156 0.000001616 0.000000324 10 6 -0.000003673 0.000003523 0.000002978 11 6 -0.000003887 0.000001773 0.000002288 12 6 -0.000001969 -0.000000651 0.000000415 13 6 -0.000000264 0.000000364 0.000000059 14 6 0.000001123 -0.000001549 -0.000000985 15 6 0.000002863 -0.000001101 -0.000001328 16 6 0.000000459 -0.000002321 -0.000001368 17 6 -0.000000090 -0.000003865 -0.000001857 18 6 0.000000467 -0.000002314 -0.000001178 19 6 0.000001105 0.000000842 0.000000169 20 6 0.000000630 -0.000001456 -0.000000824 21 6 -0.000000150 -0.000002274 -0.000001162 22 6 0.000000236 -0.000001525 -0.000000806 23 6 0.000000847 0.000000164 -0.000000202 24 6 0.000001551 0.000000892 0.000000109 25 6 0.000001456 0.000000170 -0.000000362 26 6 0.000000335 0.000000627 0.000000229 27 6 0.000001119 0.000002197 0.000000780 28 6 0.000000909 0.000002832 0.000001261 29 6 0.000000716 0.000001874 0.000000589 30 6 -0.000000207 0.000000220 0.000000284 31 6 -0.000000410 -0.000000261 0.000000018 32 1 -0.000004042 0.000004227 0.000003336 33 1 -0.000003463 0.000001335 0.000001712 34 1 0.000000686 0.000000891 0.000000158 35 1 0.000000350 -0.000002476 -0.000001346 36 1 -0.000000239 -0.000004863 -0.000002301 37 1 -0.000000894 -0.000003401 -0.000001424 38 1 -0.000000551 -0.000002061 -0.000000865 39 1 0.000002308 0.000002146 0.000000358 40 1 0.000002025 0.000000761 -0.000000299 41 1 0.000001510 0.000003073 0.000001028 42 1 0.000000724 0.000002362 0.000000960 43 1 -0.000000743 -0.000000539 -0.000000041 44 1 -0.000002583 -0.000001245 0.000000112 45 1 -0.000002168 -0.000000748 0.000000335 46 1 0.000003473 -0.000000190 -0.000001206 47 1 0.000003498 -0.000002305 -0.000002207 48 1 0.000003138 -0.000000797 -0.000001364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004863 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000079 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 5.41D-11 DEPred=-3.41D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.00109268D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616931D-03 Quartic linear search produced a step of -0.84045. 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 3.28078 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84675 0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 0.00000 -0.00000 2.06610 R26 2.06309 0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 -0.00000 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1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 0.00000 1.91388 A4 2.10638 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 0.00000 1.78654 A8 1.95550 0.00000 -0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 -0.00000 0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 -0.00000 0.00000 2.12359 A11 2.15129 0.00000 -0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94488 0.00000 0.00000 -0.00000 0.00000 1.94489 A16 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 -0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 -0.00000 -0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 -0.00000 -0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 -0.00000 0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 -0.00000 0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 -0.00000 0.00000 1.92529 A27 1.93659 0.00000 -0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 -0.00000 0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 -0.00000 0.00000 1.92814 A36 1.90103 -0.00000 0.00000 -0.00000 0.00000 1.90103 A37 1.89784 -0.00000 -0.00000 0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 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0.00000 2.09061 A58 2.09327 0.00000 -0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 -0.00000 -0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 -0.00000 -0.00000 0.00000 -0.00000 2.10432 A64 2.08205 -0.00000 -0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 -0.00000 0.00000 2.09679 A66 2.10525 -0.00000 -0.00000 0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 -0.00000 0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 0.00000 -0.00000 0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 -0.00000 0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 A76 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D28 0.01200 -0.00000 0.00000 -0.00000 -0.00000 0.01200 D29 3.13940 0.00000 0.00000 -0.00000 -0.00000 3.13939 D30 0.92583 0.00000 0.00001 0.00001 0.00001 0.92584 D31 3.05519 -0.00000 0.00001 0.00001 0.00001 3.05520 D32 -1.11244 0.00000 0.00001 0.00001 0.00002 -1.11243 D33 3.05001 -0.00000 0.00001 0.00001 0.00001 3.05002 D34 -1.10382 -0.00000 0.00000 0.00001 0.00001 -1.10381 D35 1.01174 0.00000 0.00001 0.00000 0.00001 1.01175 D36 -1.12799 -0.00000 0.00001 0.00001 0.00001 -1.12798 D37 1.00137 -0.00000 0.00001 0.00001 0.00001 1.00138 D38 3.11692 0.00000 0.00001 0.00000 0.00001 3.11693 D39 -0.99848 0.00000 0.00001 0.00000 0.00001 -0.99848 D40 1.12453 0.00000 0.00001 0.00000 0.00001 1.12454 D41 -3.09428 0.00000 0.00001 0.00000 0.00001 -3.09427 D42 -3.11853 0.00000 0.00001 0.00000 0.00001 -3.11853 D43 -0.99552 0.00000 0.00001 0.00000 0.00001 -0.99552 D44 1.06886 0.00000 0.00001 0.00000 0.00001 1.06887 D45 1.06138 -0.00000 0.00000 0.00000 0.00001 1.06138 D46 -3.09879 -0.00000 0.00000 0.00000 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-3.10764 0.00000 0.00000 -0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 0.00000 -0.00000 0.00000 0.02451 D103 -0.00061 0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 -0.00000 0.00000 0.00000 -0.02332 D106 3.10530 -0.00000 -0.00000 0.00000 0.00000 3.10530 D107 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 -0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 0.00000 0.00000 -0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 -0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.009731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963354 7.933979 6.651633 2 9 0 -2.033477 10.791901 2.892947 3 9 0 2.330428 9.570809 -0.073277 4 8 0 1.107541 8.410831 4.416125 5 7 0 1.139994 11.152627 5.064384 6 7 0 2.168763 10.875912 5.890095 7 7 0 2.738525 12.508549 4.434580 8 7 0 -0.478881 7.355820 6.488336 9 7 0 3.707008 4.241689 12.056724 10 6 0 3.100296 11.713523 5.476433 11 6 0 1.500068 12.121407 4.200880 12 6 0 -0.086692 10.387081 5.130333 13 6 0 -0.047046 9.169788 4.171173 14 6 0 -1.327770 8.298339 4.357740 15 6 0 -1.293609 7.068920 3.440060 16 6 0 -1.457886 7.852547 5.790809 17 6 0 -2.195280 7.250113 8.027583 18 6 0 -0.874479 7.014113 7.766722 19 6 0 2.936078 4.714002 11.333927 20 6 0 0.108858 6.431821 8.698281 21 6 0 -0.140723 6.388274 10.075657 22 6 0 0.780871 5.823529 10.942999 23 6 0 1.975855 5.299558 10.436800 24 6 0 2.241288 5.346997 9.064430 25 6 0 1.310569 5.910802 8.204377 26 6 0 0.048638 9.668732 2.734311 27 6 0 1.163736 9.371491 1.952153 28 6 0 1.248234 9.869669 0.660842 29 6 0 0.260974 10.664944 0.101224 30 6 0 -0.856143 10.968322 0.872968 31 6 0 -0.940067 10.468429 2.161396 32 1 0 4.072601 11.757365 5.945513 33 1 0 0.833747 12.504654 3.439966 34 1 0 1.010900 8.011556 5.298143 35 1 0 -2.196965 8.913816 4.110620 36 1 0 -2.752106 7.042063 8.928912 37 1 0 -1.053402 6.815253 10.477741 38 1 0 0.587719 5.792785 12.009294 39 1 0 3.170519 4.941090 8.680822 40 1 0 1.505609 5.946021 7.138829 41 1 0 1.961098 8.762099 2.357480 42 1 0 0.371484 11.034069 -0.911211 43 1 0 -1.661406 11.585876 0.492837 44 1 0 -0.929911 11.037471 4.890382 45 1 0 -0.180541 10.044672 6.162654 46 1 0 -0.400362 6.477149 3.649381 47 1 0 -2.176675 6.447454 3.604254 48 1 0 -1.273986 7.375096 2.391697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812495 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668733 4.225583 4.795386 0.000000 5 N 5.451285 3.862147 5.505891 2.817577 0.000000 6 N 5.964356 5.162245 6.106654 3.061929 1.347863 7 N 7.638942 5.300521 5.396076 4.410414 2.188717 8 N 2.556078 5.210589 7.473497 2.814932 4.366250 9 N 9.345680 12.642518 13.320338 9.083927 10.160878 10 C 7.241126 5.820603 5.998600 4.000388 2.080186 11 C 6.592638 3.995525 5.046134 3.737484 1.346784 12 C 4.075199 2.993284 5.795370 2.416992 1.447469 13 C 4.023028 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976826 5.885194 2.438607 3.838771 15 C 3.721636 3.835013 5.633527 2.918724 5.023695 16 C 1.736111 4.167578 7.189663 2.963588 4.262300 17 C 1.717803 6.239786 9.565124 5.029764 5.927412 18 C 2.540270 6.274443 8.847242 4.135907 5.337418 19 C 8.191179 11.527683 12.412883 8.053948 9.164550 20 C 3.985440 7.569795 9.577518 4.821899 6.046028 21 C 4.698978 8.635148 10.919523 6.138339 7.032222 22 C 6.073635 9.869580 11.738891 7.028580 7.942692 23 C 6.757474 10.156294 11.350376 6.832461 7.988738 24 C 6.293041 9.274039 10.067086 5.681479 7.135724 25 C 4.977015 7.951042 9.107981 4.543372 6.112723 26 C 5.237067 2.371049 3.619214 2.352039 2.970226 27 C 6.417509 3.622820 2.345904 2.645219 3.585943 28 C 7.574559 4.074608 1.341414 4.031147 4.587905 29 C 7.795018 3.615845 2.347386 4.941261 5.063937 30 C 6.858611 2.344686 3.605920 4.790697 4.646128 31 C 5.538895 1.354749 4.061480 3.675623 3.636223 32 H 8.038753 6.894524 6.636416 4.725453 3.121263 33 H 6.754543 3.384335 4.815639 4.217492 2.135532 34 H 4.199124 4.773208 5.746701 0.972994 3.152401 35 H 2.829165 2.244251 6.199510 3.356499 4.130040 36 H 2.454820 7.142170 10.642655 6.093902 6.854178 37 H 4.420245 8.619940 11.417853 6.630138 7.275179 38 H 6.774906 10.722388 12.778850 8.048639 8.790033 39 H 7.120351 9.737200 9.938526 5.872191 7.468926 40 H 4.915380 7.350863 8.113808 3.694166 5.616559 41 H 6.586028 4.512588 2.588241 2.256096 3.703534 42 H 8.827701 4.507116 2.584710 5.983616 6.025977 43 H 7.277512 2.555261 4.507296 5.756749 5.379087 44 H 4.107135 2.295193 6.117093 3.357882 2.080395 45 H 3.526780 3.831802 6.739165 2.716423 2.043911 46 H 4.207707 4.675076 5.557528 2.569200 5.122013 47 H 3.480681 4.404621 6.602542 3.911529 5.938933 48 H 4.616640 3.535906 4.887643 3.292829 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445106 6.412506 0.000000 9 N 9.187297 11.286098 7.630624 0.000000 10 C 1.319266 1.359560 5.729226 9.974800 0.000000 11 C 2.202693 1.318435 5.644423 11.343493 2.086656 12 C 2.429665 3.600909 3.344627 10.006643 3.469312 13 C 3.282585 4.356159 2.974257 10.028011 4.252065 14 C 4.606272 5.853762 2.479595 10.053843 5.702870 15 C 5.699463 6.843738 3.168293 10.355980 6.710109 16 C 4.722624 6.413079 1.300666 8.886851 5.981889 17 C 6.063015 8.056256 2.307917 7.753812 7.380618 18 C 5.262751 7.371960 1.381134 6.861521 6.567246 19 C 8.257918 10.411291 6.490062 1.157518 9.128554 20 C 5.646155 7.875336 2.466388 5.387253 6.872073 21 C 6.556795 8.807360 3.730868 4.830888 7.746957 22 C 7.279056 9.533175 4.876363 3.507831 8.363917 23 C 7.197602 9.411582 5.083731 2.596176 8.185876 24 C 6.375780 8.542282 4.250995 3.510536 7.358279 25 C 5.544793 7.731798 2.869671 4.834194 6.657055 26 C 3.988883 4.265088 4.440781 11.390516 4.583997 27 C 4.333676 4.299249 5.228582 11.614020 4.653593 28 C 5.404163 4.840016 6.577389 12.945495 5.479037 29 C 6.098785 5.321194 7.231381 14.002404 6.168803 30 C 5.859195 5.289520 6.687664 13.825569 6.115606 31 C 4.871762 4.781370 5.350087 12.581141 5.372547 32 H 2.098721 2.151035 6.354860 9.693604 1.080432 33 H 3.230820 2.148826 6.125850 12.279281 3.148068 34 H 3.145725 4.894219 2.016431 8.195079 4.254635 35 H 5.106460 6.114419 3.321550 10.946517 6.145306 36 H 6.938859 8.957037 3.349986 7.703600 8.245772 37 H 6.922268 9.127547 4.066650 5.637191 8.139984 38 H 8.110640 10.349093 5.836239 3.483979 9.167685 39 H 6.634289 8.688132 4.894491 3.489082 7.492590 40 H 5.128639 7.204153 2.519697 5.651247 6.210529 41 H 4.121977 4.353691 4.999509 10.842400 4.442583 42 H 7.036546 6.029466 8.306981 15.014310 6.979260 43 H 6.656172 5.978968 7.432209 14.713274 6.893934 44 H 3.259955 3.978599 4.038742 10.910551 4.128326 45 H 2.506886 4.192598 2.724886 9.139349 3.744309 46 H 5.565098 6.844482 2.972859 9.620353 6.558379 47 H 6.612046 7.847644 3.467789 10.532206 7.686545 48 H 6.028850 6.828321 4.173130 11.315533 6.889985 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332642 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823325 3.914571 2.549920 1.534528 0.000000 16 C 5.431440 2.956394 2.519685 1.506435 2.483361 17 C 7.213096 4.762433 4.813726 3.913961 4.678804 18 C 6.666195 4.352938 4.273120 3.670949 4.347261 19 C 10.383262 8.933395 8.947519 8.927209 9.260077 20 C 7.384678 5.330345 5.292965 4.938430 5.479207 21 C 8.371022 6.360001 6.527521 6.144266 6.769312 22 C 9.254009 7.440817 7.598719 7.344160 7.883436 23 C 9.254766 7.635155 7.637336 7.540663 7.923031 24 C 8.372345 6.804341 6.617717 6.603146 6.862511 25 C 7.391584 5.607064 5.360117 5.240018 5.551730 26 C 3.205167 2.505047 1.524031 2.531402 3.009772 27 C 3.568183 3.563119 2.535887 3.625756 3.681609 28 C 4.203048 4.693196 3.806574 4.771994 4.693529 29 C 4.523695 5.048763 4.346820 5.122778 5.147421 30 C 4.237492 4.365209 3.842853 4.415301 4.688995 31 C 3.584145 3.090219 2.554047 3.111837 3.649196 32 H 3.129567 4.454426 5.178352 6.606807 7.553478 33 H 1.081597 2.861584 3.525875 4.817422 5.837195 34 H 4.281839 2.622210 1.931531 2.536923 3.106735 35 H 4.895390 2.768317 2.165950 1.093334 2.160867 36 H 8.138489 5.720383 5.872022 4.950007 5.679387 37 H 8.606652 6.502865 6.806569 6.303112 7.046347 38 H 10.092332 8.299547 8.558225 8.276060 8.865646 39 H 8.626543 7.271466 6.969330 7.084827 7.205671 40 H 6.838638 5.127620 4.648698 4.614747 4.772569 41 H 3.859485 3.810869 2.736482 3.877212 3.825174 42 H 5.346913 6.093338 5.429672 6.175235 6.117883 43 H 4.902172 5.042142 4.687621 5.084947 5.405949 44 H 2.748660 1.091605 2.187454 2.818660 4.240886 45 H 3.314488 1.091668 2.179275 2.761074 4.184082 46 H 5.981090 4.192752 2.765393 2.163005 1.091741 47 H 6.787353 4.713556 3.502545 2.171211 1.092239 48 H 5.787573 4.240501 2.809419 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403665 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237276 5.764052 10.336346 6.786027 27 C 4.890335 7.259069 6.597027 10.623139 7.434021 28 C 6.140718 8.543344 7.946926 11.972654 8.815747 29 C 6.575365 8.973372 8.566077 12.990130 9.583937 30 C 5.852803 8.173548 7.947323 12.764369 9.096516 31 C 4.503733 6.807735 6.584548 11.501011 7.754052 32 H 6.771841 7.996041 7.091463 8.940674 7.186822 33 H 5.693869 7.604698 7.196172 11.288431 8.065646 34 H 2.522481 4.278928 3.262426 7.142189 3.856187 35 H 2.120274 4.255644 4.327230 9.806259 5.702960 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817356 2.737930 2.724185 4.589582 2.159709 38 H 6.862702 5.071776 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772837 4.023322 2.683260 4.600321 2.149140 41 H 4.929958 7.191081 6.352626 9.895164 7.004766 42 H 7.641057 10.040350 9.644635 14.016554 10.657955 43 H 6.484417 8.709549 8.627263 13.634101 9.850250 44 H 3.351607 5.078116 4.946091 9.820967 6.065571 45 H 2.564233 3.917486 3.498410 8.054279 4.423330 46 H 2.756046 4.794565 4.179188 8.561119 5.074717 47 H 2.696658 4.495603 4.398062 9.428305 5.583280 48 H 3.437403 5.712058 5.401926 10.235699 6.524954 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043172 9.094190 9.062681 7.972171 6.755452 27 C 8.751715 9.673155 9.446132 8.242703 7.147604 28 C 10.133511 11.059494 10.815947 9.594843 8.519474 29 C 10.860045 11.885018 11.770825 10.608547 9.453285 30 C 10.304279 11.426033 11.472663 10.406413 9.166391 31 C 8.939919 10.082325 10.183425 9.165259 7.896515 32 H 7.977301 8.427382 8.140718 7.360311 6.849350 33 H 9.077009 10.046677 10.108091 9.211288 8.148979 34 H 5.175512 6.058446 5.889981 4.774793 3.598495 35 H 6.796187 8.068381 8.396180 7.547219 6.170878 36 H 2.926053 4.245385 5.259626 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344037 9.150916 8.790041 7.531574 6.537530 42 H 11.939725 12.955293 12.815459 11.634104 10.498748 43 H 11.007178 12.180937 12.313808 11.297205 10.025315 44 H 7.008918 8.169831 8.492931 7.736968 6.502696 45 H 5.355598 6.449345 6.740510 6.029404 4.845712 46 H 6.432133 7.417506 7.287125 6.130116 4.898574 47 H 6.784369 7.936847 8.077429 7.109355 5.797413 48 H 7.829518 8.930541 8.921492 7.809975 6.527736 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555762 5.486421 6.282371 7.062406 7.116588 33 H 3.026021 3.484134 3.852075 3.854841 3.435917 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739864 4.020293 4.968302 5.018284 4.062166 36 H 7.288116 8.332780 9.610362 10.006597 9.160154 37 H 8.325715 9.172551 10.535581 11.145393 10.466067 38 H 10.066721 10.690417 12.076614 12.870385 12.364816 39 H 8.213266 8.302447 9.607609 10.716224 10.653832 40 H 5.948203 6.225137 7.577966 8.564183 8.370328 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734895 3.973920 4.898682 4.949042 4.018687 45 H 3.456499 4.470858 5.686999 6.109059 5.412056 46 H 3.350396 3.701918 4.812319 5.528508 5.299702 47 H 4.010667 4.736854 5.666148 6.000048 5.444445 48 H 2.669735 3.181397 3.947195 4.292490 3.923316 31 32 33 34 35 31 C 0.000000 32 H 6.411531 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436404 4.881002 4.865402 0.000000 35 H 2.792148 7.124609 4.746484 3.537609 0.000000 36 H 7.798894 8.815405 8.533860 5.318140 5.198805 37 H 9.084059 8.440466 9.244506 5.702693 6.800877 38 H 11.008036 9.191847 10.887749 7.081071 8.937804 39 H 9.484267 7.399817 9.493924 5.053142 8.091921 40 H 7.156000 6.464145 7.559673 2.810569 5.629112 41 H 3.371464 5.128747 4.055788 3.180203 4.515087 42 H 3.388367 7.825349 4.616173 6.935454 6.025877 43 H 2.133801 7.914538 3.969321 6.558044 4.529358 44 H 2.787701 5.163010 2.714189 3.617897 2.592945 45 H 4.094693 4.590172 3.807009 2.510073 3.091221 46 H 4.293681 7.291111 6.156110 2.657909 3.062330 47 H 4.447391 8.528195 6.766041 3.933995 2.517888 48 H 3.119816 7.773023 5.643915 3.751429 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309958 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289128 4.958116 4.298251 0.000000 40 H 4.746982 4.295629 4.958571 2.481846 0.000000 41 H 8.267801 8.877841 10.191197 7.486486 5.567680 42 H 11.068918 12.228529 13.944793 11.703252 9.590496 43 H 9.643817 11.082725 13.086146 11.599301 9.274004 44 H 5.966021 7.004352 8.971557 8.267214 6.075371 45 H 4.825017 5.459946 7.269935 6.604342 4.538166 46 H 5.807175 6.867843 8.445875 6.358150 4.011368 47 H 5.388568 6.974370 8.872156 7.525501 5.128730 48 H 6.710509 8.108402 9.923095 8.076578 5.683631 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945766 4.491574 0.000000 45 H 4.550930 7.164021 6.059298 1.779292 0.000000 46 H 3.530793 6.493093 6.136211 4.755738 4.369449 47 H 4.902367 6.922397 6.029080 4.927150 4.844579 48 H 3.520046 5.196620 4.635346 4.446888 4.747881 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1213975644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000016 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000005 0.000012 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2745. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1278 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2745. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000017 -0.000004422 -0.000002150 2 9 -0.000001180 -0.000001879 -0.000000575 3 9 0.000001993 0.000004374 0.000001530 4 8 0.000000757 0.000001282 0.000000471 5 7 -0.000002860 0.000001150 0.000001389 6 7 -0.000003026 0.000002013 0.000001965 7 7 -0.000004156 0.000003198 0.000002787 8 7 0.000000728 -0.000001389 -0.000001065 9 7 0.000001194 0.000001547 0.000000386 10 6 -0.000003748 0.000003245 0.000002856 11 6 -0.000003452 0.000001778 0.000001957 12 6 -0.000002005 -0.000000414 0.000000358 13 6 -0.000000054 0.000000052 -0.000000055 14 6 0.000000880 -0.000001607 -0.000000993 15 6 0.000002821 -0.000001173 -0.000001493 16 6 0.000000631 -0.000002207 -0.000001292 17 6 -0.000000006 -0.000003755 -0.000001848 18 6 0.000000425 -0.000002298 -0.000001202 19 6 0.000001184 0.000000880 0.000000206 20 6 0.000000589 -0.000001424 -0.000000872 21 6 -0.000000204 -0.000002270 -0.000001066 22 6 -0.000000044 -0.000001364 -0.000000685 23 6 0.000000889 0.000000117 -0.000000254 24 6 0.000001633 0.000000853 -0.000000124 25 6 0.000001504 0.000000211 -0.000000409 26 6 0.000000219 0.000000686 0.000000243 27 6 0.000001018 0.000002227 0.000000788 28 6 0.000001201 0.000002810 0.000001035 29 6 0.000000571 0.000001878 0.000000732 30 6 -0.000000220 0.000000251 0.000000223 31 6 -0.000000368 -0.000000278 -0.000000005 32 1 -0.000004067 0.000004220 0.000003341 33 1 -0.000003500 0.000001323 0.000001751 34 1 0.000000738 0.000000865 0.000000165 35 1 0.000000382 -0.000002447 -0.000001262 36 1 -0.000000257 -0.000004843 -0.000002299 37 1 -0.000000866 -0.000003421 -0.000001416 38 1 -0.000000557 -0.000002047 -0.000000818 39 1 0.000002340 0.000002099 0.000000326 40 1 0.000002034 0.000000709 -0.000000275 41 1 0.000001520 0.000003043 0.000001032 42 1 0.000000741 0.000002368 0.000000933 43 1 -0.000000725 -0.000000539 -0.000000041 44 1 -0.000002588 -0.000001228 0.000000219 45 1 -0.000002215 -0.000000944 0.000000253 46 1 0.000003439 -0.000000199 -0.000001175 47 1 0.000003526 -0.000002260 -0.000002212 48 1 0.000003122 -0.000000775 -0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004843 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000091 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -3.37D-11 DEPred=-2.01D-11 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.68368897D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 0.00000 0.00000 0.00000 2.14271 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85650 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 -0.00000 -0.00000 1.93095 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92530 A27 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 -0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 -0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 -0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 -0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 0.00000 0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 0.00000 0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 -0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 0.00000 0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 -0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A78 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 A79 2.12511 -0.00000 0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A82 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D2 3.12149 0.00000 0.00000 0.00002 0.00002 3.12151 D3 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 -0.00000 0.00000 -0.00000 -0.00000 -3.11002 D5 1.18027 -0.00000 0.00000 0.00001 0.00001 1.18028 D6 -0.94345 0.00000 0.00000 0.00001 0.00001 -0.94344 D7 -3.03979 -0.00000 0.00000 0.00001 0.00001 -3.03978 D8 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D9 3.08010 0.00000 0.00000 -0.00000 -0.00000 3.08010 D10 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D11 3.13775 0.00000 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0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.194336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963342 7.934015 6.651644 2 9 0 -2.033489 10.791881 2.892930 3 9 0 2.330450 9.570831 -0.073262 4 8 0 1.107540 8.410837 4.416127 5 7 0 1.139973 11.152630 5.064392 6 7 0 2.168734 10.875923 5.890116 7 7 0 2.738508 12.508554 4.434601 8 7 0 -0.478884 7.355803 6.488326 9 7 0 3.707008 4.241664 12.056707 10 6 0 3.100269 11.713535 5.476463 11 6 0 1.500055 12.121407 4.200888 12 6 0 -0.086710 10.387079 5.130329 13 6 0 -0.047051 9.169786 4.171170 14 6 0 -1.327769 8.298328 4.357734 15 6 0 -1.293594 7.068907 3.440058 16 6 0 -1.457886 7.852542 5.790804 17 6 0 -2.195267 7.250156 8.027596 18 6 0 -0.874474 7.014122 7.766722 19 6 0 2.936079 4.713982 11.333913 20 6 0 0.108862 6.431823 8.698278 21 6 0 -0.140695 6.388316 10.075659 22 6 0 0.780898 5.823565 10.942997 23 6 0 1.975858 5.299545 10.436790 24 6 0 2.241266 5.346943 9.064414 25 6 0 1.310549 5.910756 8.204364 26 6 0 0.048637 9.668730 2.734309 27 6 0 1.163744 9.371499 1.952159 28 6 0 1.248247 9.869680 0.660849 29 6 0 0.260985 10.664947 0.101225 30 6 0 -0.856141 10.968314 0.872960 31 6 0 -0.940071 10.468419 2.161387 32 1 0 4.072568 11.757383 5.945553 33 1 0 0.833742 12.504649 3.439964 34 1 0 1.010897 8.011557 5.298143 35 1 0 -2.196967 8.913797 4.110609 36 1 0 -2.752086 7.042130 8.928935 37 1 0 -1.053354 6.815333 10.477749 38 1 0 0.587766 5.792853 12.009297 39 1 0 3.170478 4.940998 8.680798 40 1 0 1.505569 5.945945 7.138812 41 1 0 1.961109 8.762115 2.357491 42 1 0 0.371499 11.034075 -0.911209 43 1 0 -1.661407 11.585861 0.492824 44 1 0 -0.929929 11.037467 4.890369 45 1 0 -0.180568 10.044672 6.162650 46 1 0 -0.400344 6.477143 3.649386 47 1 0 -2.176657 6.447434 3.604249 48 1 0 -1.273967 7.375079 2.391694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812479 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668723 4.225584 4.795384 0.000000 5 N 5.451242 3.862156 5.505889 2.817574 0.000000 6 N 5.964306 5.162254 6.106660 3.061931 1.347864 7 N 7.638899 5.300535 5.396068 4.410406 2.188717 8 N 2.556078 5.210596 7.473496 2.814933 4.366255 9 N 9.345680 12.642526 13.320326 9.083926 10.160886 10 C 7.241077 5.820615 5.998603 4.000387 2.080187 11 C 6.592599 3.995538 5.046123 3.737476 1.346784 12 C 4.075161 2.993287 5.795367 2.416992 1.447469 13 C 4.023013 2.865488 4.881449 1.403242 2.477608 14 C 2.840747 2.976827 5.885198 2.438606 3.838770 15 C 3.721660 3.835014 5.633537 2.918722 5.023695 16 C 1.736110 4.167578 7.189665 2.963586 4.262292 17 C 1.717803 6.239774 9.565121 5.029753 5.927369 18 C 2.540270 6.274442 8.847239 4.135901 5.337399 19 C 8.191179 11.527690 12.412872 8.053946 9.164555 20 C 3.985440 7.569798 9.577512 4.821895 6.046018 21 C 4.698979 8.635141 10.919504 6.138321 7.032183 22 C 6.073636 9.869576 11.738871 7.028564 7.942661 23 C 6.757474 10.156300 11.350366 6.832458 7.988740 24 C 6.293039 9.274055 10.067090 5.681492 7.135756 25 C 4.977013 7.951057 9.107988 4.543386 6.112754 26 C 5.237057 2.371049 3.619214 2.352038 2.970230 27 C 6.417504 3.622820 2.345904 2.645217 3.585943 28 C 7.574556 4.074608 1.341414 4.031145 4.587905 29 C 7.795015 3.615845 2.347386 4.941260 5.063940 30 C 6.858604 2.344686 3.605920 4.790696 4.646133 31 C 5.538884 1.354749 4.061481 3.675623 3.636229 32 H 8.038702 6.894537 6.636424 4.725453 3.121263 33 H 6.754511 3.384351 4.815618 4.217482 2.135533 34 H 4.199113 4.773210 5.746699 0.972993 3.152402 35 H 2.829163 2.244251 6.199514 3.356498 4.130042 36 H 2.454820 7.142154 10.642652 6.093891 6.854124 37 H 4.420247 8.619924 11.417825 6.630110 7.275113 38 H 6.774908 10.722378 12.778821 8.048616 8.789985 39 H 7.120348 9.737223 9.938540 5.872216 7.468983 40 H 4.915376 7.350887 8.113829 3.694202 5.616622 41 H 6.586024 4.512588 2.588242 2.256094 3.703531 42 H 8.827699 4.507116 2.584710 5.983615 6.025979 43 H 7.277504 2.555260 4.507296 5.756748 5.379094 44 H 4.107100 2.295195 6.117084 3.357881 2.080394 45 H 3.526729 3.831802 6.739164 2.716427 2.043911 46 H 4.207729 4.675077 5.557540 2.569199 5.122011 47 H 3.480720 4.404621 6.602553 3.911527 5.938932 48 H 4.616662 3.535908 4.887654 3.292826 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445108 6.412507 0.000000 9 N 9.187302 11.286097 7.630624 0.000000 10 C 1.319266 1.359559 5.729227 9.974799 0.000000 11 C 2.202693 1.318435 5.644427 11.343496 2.086657 12 C 2.429665 3.600909 3.344637 10.006655 3.469312 13 C 3.282588 4.356157 2.974261 10.028014 4.252067 14 C 4.606270 5.853761 2.479594 10.053840 5.702869 15 C 5.699463 6.843736 3.168281 10.355963 6.710108 16 C 4.722613 6.413069 1.300666 8.886850 5.981878 17 C 6.062962 8.056209 2.307917 7.753813 7.380565 18 C 5.262725 7.371937 1.381134 6.861521 6.567218 19 C 8.257920 10.411286 6.490061 1.157518 9.128550 20 C 5.646137 7.875318 2.466388 5.387253 6.872052 21 C 6.556741 8.807307 3.730866 4.830889 7.746897 22 C 7.279012 9.533129 4.876361 3.507831 8.363865 23 C 7.197599 9.411573 5.083730 2.596176 8.185867 24 C 6.375817 8.542312 4.250995 3.510536 7.358313 25 C 5.544827 7.731825 2.869671 4.834194 6.657086 26 C 3.988891 4.265091 4.440784 11.390515 4.584005 27 C 4.333683 4.299245 5.228583 11.614014 4.653599 28 C 5.404170 4.840014 6.577389 12.945488 5.479044 29 C 6.098794 5.321198 7.231384 14.002400 6.168813 30 C 5.859204 5.289530 6.687668 13.825569 6.115617 31 C 4.871771 4.781380 5.350091 12.581144 5.372559 32 H 2.098721 2.151035 6.354859 9.693600 1.080432 33 H 3.230820 2.148826 6.125856 12.279285 3.148068 34 H 3.145729 4.894214 2.016432 8.195078 4.254635 35 H 5.106460 6.114422 3.321551 10.946517 6.145307 36 H 6.938793 8.956977 3.349986 7.703601 8.245705 37 H 6.922183 9.127465 4.066647 5.637191 8.139892 38 H 8.110574 10.349026 5.836237 3.483978 9.167609 39 H 6.634360 8.688193 4.894492 3.489082 7.492660 40 H 5.128714 7.204216 2.519699 5.651248 6.210601 41 H 4.121982 4.353681 4.999508 10.842391 4.442584 42 H 7.036554 6.029469 8.306983 15.014304 6.979270 43 H 6.656182 5.978981 7.432214 14.713276 6.893947 44 H 3.259955 3.978599 4.038757 10.910570 4.128325 45 H 2.506885 4.192597 2.724899 9.139369 3.744309 46 H 5.565097 6.844477 2.972843 9.620331 6.558377 47 H 6.612044 7.847643 3.467776 10.532188 7.686544 48 H 6.028852 6.828322 4.173119 11.315515 6.889988 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332640 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823324 3.914570 2.549920 1.534528 0.000000 16 C 5.431433 2.956389 2.519683 1.506435 2.483362 17 C 7.213057 4.762401 4.813713 3.913962 4.678821 18 C 6.666177 4.352928 4.273115 3.670948 4.347262 19 C 10.383263 8.933406 8.947521 8.927206 9.260062 20 C 7.384667 5.330344 5.292963 4.938428 5.479201 21 C 8.370981 6.359978 6.527507 6.144262 6.769312 22 C 9.253974 7.440801 7.598707 7.344156 7.883432 23 C 9.254764 7.635163 7.637337 7.540661 7.923018 24 C 8.372374 6.804371 6.617731 6.603145 6.862490 25 C 7.391612 5.607093 5.360132 5.240018 5.551710 26 C 3.205168 2.505046 1.524031 2.531404 3.009775 27 C 3.568177 3.563117 2.535887 3.625759 3.681615 28 C 4.203042 4.693193 3.806573 4.771998 4.693537 29 C 4.523694 5.048761 4.346820 5.122782 5.147430 30 C 4.237498 4.365209 3.842853 4.415304 4.689001 31 C 3.584152 3.090219 2.554047 3.111840 3.649200 32 H 3.129568 4.454427 5.178355 6.606806 7.553477 33 H 1.081597 2.861584 3.525871 4.817423 5.837196 34 H 4.281836 2.622215 1.931533 2.536921 3.106726 35 H 4.895394 2.768316 2.165950 1.093334 2.160867 36 H 8.138438 5.720343 5.872007 4.950009 5.679409 37 H 8.606585 6.502821 6.806544 6.303107 7.046354 38 H 10.092279 8.299520 8.558207 8.276055 8.865646 39 H 8.626598 7.271513 6.969354 7.084827 7.205643 40 H 6.838696 5.127673 4.648729 4.614749 4.772540 41 H 3.859473 3.810866 2.736482 3.877214 3.825179 42 H 5.346912 6.093336 5.429671 6.175240 6.117893 43 H 4.902182 5.042142 4.687620 5.084950 5.405955 44 H 2.748660 1.091606 2.187453 2.818663 4.240887 45 H 3.314488 1.091668 2.179276 2.761070 4.184078 46 H 5.981086 4.192751 2.765394 2.163005 1.091741 47 H 6.787353 4.713555 3.502545 2.171211 1.092239 48 H 5.787574 4.240501 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610190 5.704017 0.000000 20 C 3.595350 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026317 2.502250 3.721980 1.400482 22 C 5.972771 4.403667 3.774442 2.455360 2.420821 23 C 6.316135 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486618 3.724069 1.399826 26 C 3.861388 6.237266 5.764049 10.336345 6.786024 27 C 4.890335 7.259063 6.597022 10.623133 7.434016 28 C 6.140720 8.543339 7.946922 11.972647 8.815742 29 C 6.575367 8.973368 8.566075 12.990127 9.583935 30 C 5.852805 8.173541 7.947322 12.764369 9.096515 31 C 4.503733 6.807727 6.584546 11.501013 7.754051 32 H 6.771828 7.995984 7.091432 8.940667 7.186797 33 H 5.693866 7.604667 7.196160 11.288434 8.065639 34 H 2.522477 4.278917 3.262419 7.142187 3.856183 35 H 2.120274 4.255643 4.327230 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817354 2.737935 2.724185 4.589582 2.159709 38 H 6.862700 5.071779 4.650708 2.671082 3.405947 39 H 6.184731 5.877933 4.636271 2.673106 3.405342 40 H 3.772837 4.023318 2.683259 4.600322 2.149140 41 H 4.929958 7.191076 6.352620 9.895155 7.004760 42 H 7.641059 10.040347 9.644634 14.016549 10.657952 43 H 6.484419 8.709542 8.627262 13.634104 9.850250 44 H 3.351607 5.078090 4.946088 9.820984 6.065576 45 H 2.564224 3.917442 3.498398 8.054297 4.423331 46 H 2.756046 4.794582 4.179187 8.561099 5.074708 47 H 2.696661 4.495632 4.398067 9.428288 5.583276 48 H 3.437404 5.712074 5.401926 10.235682 6.524948 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043158 9.094178 9.062680 7.972182 6.755464 27 C 8.751697 9.673138 9.446127 8.242711 7.147613 28 C 10.133494 11.059477 10.815940 9.594849 8.519482 29 C 10.860031 11.885004 11.770821 10.608555 9.453295 30 C 10.304267 11.426023 11.472663 10.406424 9.166402 31 C 8.939907 10.082315 10.183427 9.165271 7.896528 32 H 7.977233 8.427321 8.140704 7.360346 6.849381 33 H 9.076977 10.046651 10.108092 9.211314 8.149005 34 H 5.175494 6.058431 5.889978 4.774806 3.598510 35 H 6.796186 8.068380 8.396181 7.547221 6.170880 36 H 2.926057 4.245389 5.259627 5.274995 4.279020 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154745 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395725 3.874526 3.393474 2.146624 1.083824 41 H 8.344017 9.150896 8.790033 7.531580 6.537538 42 H 11.939711 12.955278 12.815455 11.634111 10.498756 43 H 11.007169 12.180929 12.313809 11.297216 10.025327 44 H 7.008904 8.169823 8.492945 7.737001 6.502728 45 H 5.355574 6.449332 6.740524 6.029442 4.845749 46 H 6.432130 7.417498 7.287107 6.130088 4.898548 47 H 6.784378 7.936849 8.077415 7.109326 5.797386 48 H 7.829516 8.930535 8.921477 7.809954 6.527717 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403888 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720080 2.392786 1.384552 32 H 5.555771 5.486429 6.282381 7.062419 7.116601 33 H 3.026017 3.484120 3.852058 3.854832 3.435919 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739865 4.020296 4.968305 5.018288 4.062170 36 H 7.288104 8.332772 9.610356 10.006591 9.160145 37 H 8.325691 9.172524 10.535555 11.145370 10.466046 38 H 10.066701 10.690392 12.076589 12.870364 12.364799 39 H 8.213287 8.302465 9.607625 10.716241 10.653851 40 H 5.948229 6.225162 7.577988 8.564205 8.370350 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734891 3.973914 4.898675 4.949035 4.018682 45 H 3.456500 4.470858 5.686998 6.109058 5.412054 46 H 3.350399 3.701925 4.812329 5.528518 5.299708 47 H 4.010670 4.736859 5.666157 6.000058 5.444452 48 H 2.669737 3.181402 3.947204 4.292501 3.923324 31 32 33 34 35 31 C 0.000000 32 H 6.411544 0.000000 33 H 2.987876 4.162497 0.000000 34 H 4.436404 4.881003 4.865397 0.000000 35 H 2.792150 7.124611 4.746491 3.537608 0.000000 36 H 7.798882 8.815332 8.533819 5.318127 5.198804 37 H 9.084038 8.440363 9.244451 5.702666 6.800873 38 H 11.008021 9.191759 10.887707 7.081050 8.937802 39 H 9.484288 7.399894 9.493971 5.053165 8.091924 40 H 7.156024 6.464222 7.559723 2.810607 5.629115 41 H 3.371465 5.128751 4.055769 3.180200 4.515089 42 H 3.388367 7.825361 4.616163 6.935452 6.025882 43 H 2.133800 7.914553 3.969329 6.558044 4.529361 44 H 2.787698 5.163010 2.714191 3.617902 2.592949 45 H 4.094693 4.590172 3.807011 2.510083 3.091216 46 H 4.293685 7.291109 6.156107 2.657899 3.062330 47 H 4.447394 8.528193 6.766043 3.933987 2.517888 48 H 3.119821 7.773027 5.643916 3.751420 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309968 0.000000 38 H 4.712105 2.466653 0.000000 39 H 6.289124 4.958116 4.298250 0.000000 40 H 4.746977 4.295628 4.958571 2.481847 0.000000 41 H 8.267794 8.877811 10.191169 7.486503 5.567706 42 H 11.068913 12.228506 13.944771 11.703268 9.590517 43 H 9.643808 11.082707 13.086132 11.599320 9.274025 44 H 5.965986 7.004318 8.971538 8.267262 6.075421 45 H 4.824965 5.459896 7.269909 6.604397 4.538228 46 H 5.807197 6.867848 8.445870 6.358115 4.011330 47 H 5.388605 6.974393 8.872166 7.525460 5.128685 48 H 6.710530 8.108407 9.923092 8.076550 5.683605 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466632 5.945758 4.491569 0.000000 45 H 4.550930 7.164020 6.059296 1.779293 0.000000 46 H 3.530800 6.493104 6.136217 4.755739 4.369446 47 H 4.902372 6.922408 6.029086 4.927153 4.844575 48 H 3.520050 5.196632 4.635353 4.446889 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722977 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1221351007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000006 0.000013 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1107 588. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3023 2457. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000179 -0.000004139 -0.000002043 2 9 -0.000001174 -0.000001900 -0.000000470 3 9 0.000001864 0.000004346 0.000001624 4 8 0.000000769 0.000001498 0.000000395 5 7 -0.000002657 0.000000933 0.000001700 6 7 -0.000003221 0.000001974 0.000002016 7 7 -0.000004214 0.000003578 0.000002940 8 7 0.000000948 -0.000001262 -0.000000756 9 7 0.000001312 0.000001474 0.000000482 10 6 -0.000003954 0.000003028 0.000002488 11 6 -0.000003004 0.000001825 0.000001637 12 6 -0.000002109 0.000000008 0.000000513 13 6 0.000000384 -0.000000461 -0.000000022 14 6 0.000000602 -0.000001660 -0.000001146 15 6 0.000002847 -0.000001252 -0.000001652 16 6 0.000000666 -0.000002150 -0.000001266 17 6 0.000000080 -0.000004019 -0.000002058 18 6 0.000000406 -0.000002190 -0.000001255 19 6 0.000000987 0.000001006 0.000000037 20 6 0.000000550 -0.000001422 -0.000000943 21 6 -0.000000189 -0.000002180 -0.000000895 22 6 -0.000000237 -0.000001420 -0.000000602 23 6 0.000000964 0.000000075 -0.000000249 24 6 0.000001780 0.000000936 -0.000000243 25 6 0.000001546 0.000000108 -0.000000423 26 6 0.000000174 0.000000737 0.000000305 27 6 0.000000916 0.000002349 0.000000821 28 6 0.000001509 0.000002791 0.000000794 29 6 0.000000409 0.000001843 0.000000882 30 6 -0.000000273 0.000000344 0.000000109 31 6 -0.000000272 -0.000000338 -0.000000054 32 1 -0.000004137 0.000004185 0.000003337 33 1 -0.000003572 0.000001289 0.000001784 34 1 0.000000679 0.000000808 0.000000295 35 1 0.000000319 -0.000002473 -0.000001262 36 1 -0.000000292 -0.000004934 -0.000002353 37 1 -0.000000883 -0.000003510 -0.000001431 38 1 -0.000000610 -0.000002105 -0.000000839 39 1 0.000002368 0.000002159 0.000000312 40 1 0.000002086 0.000000756 -0.000000221 41 1 0.000001521 0.000003006 0.000001029 42 1 0.000000752 0.000002371 0.000000888 43 1 -0.000000706 -0.000000537 -0.000000044 44 1 -0.000002638 -0.000001335 0.000000328 45 1 -0.000002193 -0.000000923 0.000000158 46 1 0.000003441 -0.000000225 -0.000001136 47 1 0.000003543 -0.000002237 -0.000002207 48 1 0.000003091 -0.000000756 -0.000001304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004934 RMS 0.000001856 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 0.000000082 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= -3.32D-11 DEPred=-3.19D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-8.93336186D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616924D-03 Quartic linear search produced a step of -0.18670. Iteration 1 RMS(Cart)= 0.00000959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 -0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 -0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.456973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963337 7.934025 6.651648 2 9 0 -2.033489 10.791881 2.892931 3 9 0 2.330442 9.570825 -0.073269 4 8 0 1.107544 8.410845 4.416129 5 7 0 1.139975 11.152636 5.064389 6 7 0 2.168733 10.875934 5.890119 7 7 0 2.738513 12.508555 4.434593 8 7 0 -0.478880 7.355807 6.488330 9 7 0 3.707000 4.241647 12.056708 10 6 0 3.100270 11.713543 5.476461 11 6 0 1.500061 12.121406 4.200878 12 6 0 -0.086708 10.387086 5.130327 13 6 0 -0.047049 9.169791 4.171170 14 6 0 -1.327766 8.298331 4.357737 15 6 0 -1.293589 7.068907 3.440063 16 6 0 -1.457882 7.852548 5.790808 17 6 0 -2.195265 7.250160 8.027598 18 6 0 -0.874472 7.014125 7.766724 19 6 0 2.936073 4.713970 11.333914 20 6 0 0.108863 6.431823 8.698280 21 6 0 -0.140701 6.388302 10.075660 22 6 0 0.780890 5.823547 10.942998 23 6 0 1.975854 5.299538 10.436792 24 6 0 2.241270 5.346949 9.064417 25 6 0 1.310554 5.910766 8.204368 26 6 0 0.048637 9.668731 2.734308 27 6 0 1.163742 9.371500 1.952156 28 6 0 1.248242 9.869676 0.660844 29 6 0 0.260977 10.664941 0.101220 30 6 0 -0.856147 10.968310 0.872957 31 6 0 -0.940073 10.468419 2.161386 32 1 0 4.072567 11.757394 5.945556 33 1 0 0.833750 12.504642 3.439948 34 1 0 1.010900 8.011563 5.298144 35 1 0 -2.196965 8.913799 4.110610 36 1 0 -2.752085 7.042133 8.928936 37 1 0 -1.053365 6.815310 10.477749 38 1 0 0.587751 5.792824 12.009296 39 1 0 3.170485 4.941012 8.680803 40 1 0 1.505580 5.945965 7.138817 41 1 0 1.961108 8.762116 2.357487 42 1 0 0.371489 11.034066 -0.911215 43 1 0 -1.661414 11.585855 0.492822 44 1 0 -0.929928 11.037472 4.890368 45 1 0 -0.180565 10.044679 6.162648 46 1 0 -0.400339 6.477144 3.649394 47 1 0 -2.176652 6.447435 3.604255 48 1 0 -1.273960 7.375077 2.391699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812474 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668724 4.225584 4.795386 0.000000 5 N 5.451240 3.862156 5.505893 2.817571 0.000000 6 N 5.964302 5.162254 6.106672 3.061932 1.347864 7 N 7.638897 5.300537 5.396072 4.410399 2.188717 8 N 2.556078 5.210596 7.473498 2.814936 4.366258 9 N 9.345680 12.642531 13.320338 9.083933 10.160902 10 C 7.241074 5.820616 5.998615 4.000384 2.080187 11 C 6.592598 3.995540 5.046119 3.737467 1.346784 12 C 4.075159 2.993285 5.795369 2.416991 1.447469 13 C 4.023012 2.865487 4.881450 1.403242 2.477607 14 C 2.840746 2.976826 5.885196 2.438607 3.838770 15 C 3.721661 3.835015 5.633533 2.918723 5.023695 16 C 1.736111 4.167576 7.189664 2.963587 4.262291 17 C 1.717803 6.239773 9.565121 5.029756 5.927373 18 C 2.540270 6.274442 8.847241 4.135904 5.337405 19 C 8.191179 11.527695 12.412882 8.053953 9.164570 20 C 3.985440 7.569799 9.577517 4.821900 6.046027 21 C 4.698978 8.635147 10.919513 6.138330 7.032201 22 C 6.073635 9.869582 11.738882 7.028573 7.942681 23 C 6.757474 10.156304 11.350374 6.832465 7.988753 24 C 6.293040 9.274055 10.067094 5.681494 7.135760 25 C 4.977014 7.951055 9.107990 4.543387 6.112755 26 C 5.237055 2.371049 3.619214 2.352039 2.970231 27 C 6.417503 3.622820 2.345904 2.645218 3.585946 28 C 7.574554 4.074608 1.341414 4.031147 4.587909 29 C 7.795012 3.615845 2.347386 4.941261 5.063943 30 C 6.858600 2.344686 3.605920 4.790697 4.646135 31 C 5.538880 1.354749 4.061481 3.675623 3.636231 32 H 8.038698 6.894538 6.636439 4.725451 3.121263 33 H 6.754511 3.384353 4.815606 4.217471 2.135533 34 H 4.199113 4.773209 5.746700 0.972994 3.152402 35 H 2.829161 2.244250 6.199511 3.356499 4.130043 36 H 2.454820 7.142153 10.642652 6.093893 6.854129 37 H 4.420246 8.619932 11.417837 6.630121 7.275136 38 H 6.774907 10.722387 12.778835 8.048627 8.790010 39 H 7.120350 9.737221 9.938542 5.872215 7.468982 40 H 4.915378 7.350882 8.113827 3.694198 5.616613 41 H 6.586024 4.512588 2.588242 2.256095 3.703534 42 H 8.827696 4.507116 2.584710 5.983616 6.025983 43 H 7.277500 2.555261 4.507296 5.756749 5.379096 44 H 4.107097 2.295195 6.117087 3.357881 2.080395 45 H 3.526727 3.831800 6.739166 2.716426 2.043910 46 H 4.207730 4.675079 5.557540 2.569202 5.122012 47 H 3.480722 4.404620 6.602548 3.911530 5.938932 48 H 4.616663 3.535910 4.887647 3.292825 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445110 6.412508 0.000000 9 N 9.187321 11.286114 7.630624 0.000000 10 C 1.319266 1.359560 5.729228 9.974818 0.000000 11 C 2.202693 1.318435 5.644429 11.343511 2.086656 12 C 2.429665 3.600909 3.344641 10.006668 3.469312 13 C 3.282590 4.356155 2.974264 10.028020 4.252067 14 C 4.606271 5.853760 2.479594 10.053841 5.702869 15 C 5.699465 6.843734 3.168279 10.355958 6.710108 16 C 4.722612 6.413068 1.300666 8.886851 5.981876 17 C 6.062964 8.056213 2.307917 7.753813 7.380567 18 C 5.262729 7.371941 1.381134 6.861522 6.567222 19 C 8.257937 10.411302 6.490061 1.157518 9.128567 20 C 5.646146 7.875326 2.466388 5.387253 6.872059 21 C 6.556759 8.807327 3.730867 4.830889 7.746916 22 C 7.279033 9.533151 4.876362 3.507831 8.363887 23 C 7.197613 9.411587 5.083731 2.596176 8.185881 24 C 6.375822 8.542313 4.250994 3.510536 7.358316 25 C 5.544828 7.731823 2.869670 4.834194 6.657085 26 C 3.988896 4.265091 4.440785 11.390523 4.584008 27 C 4.333692 4.299246 5.228585 11.614023 4.653605 28 C 5.404181 4.840017 6.577391 12.945498 5.479053 29 C 6.098802 5.321204 7.231385 14.002410 6.168822 30 C 5.859209 5.289535 6.687669 13.825577 6.115624 31 C 4.871774 4.781382 5.350092 12.581151 5.372562 32 H 2.098721 2.151035 6.354859 9.693620 1.080432 33 H 3.230820 2.148826 6.125857 12.279299 3.148068 34 H 3.145732 4.894211 2.016434 8.195085 4.254635 35 H 5.106461 6.114423 3.321551 10.946519 6.145308 36 H 6.938796 8.956983 3.349986 7.703601 8.245708 37 H 6.922206 9.127492 4.066649 5.637191 8.139917 38 H 8.110601 10.349055 5.836239 3.483979 9.167638 39 H 6.634360 8.688187 4.894491 3.489082 7.492657 40 H 5.128705 7.204202 2.519697 5.651248 6.210589 41 H 4.121992 4.353680 4.999511 10.842401 4.442590 42 H 7.036564 6.029476 8.306984 15.014314 6.979280 43 H 6.656186 5.978987 7.432214 14.713284 6.893953 44 H 3.259953 3.978602 4.038760 10.910581 4.128325 45 H 2.506882 4.192597 2.724902 9.139381 3.744307 46 H 5.565100 6.844475 2.972840 9.620323 6.558377 47 H 6.612045 7.847641 3.467774 10.532181 7.686543 48 H 6.028854 6.828319 4.173117 11.315510 6.889988 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332636 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823320 3.914571 2.549920 1.534528 0.000000 16 C 5.431432 2.956389 2.519684 1.506435 2.483362 17 C 7.213061 4.762404 4.813715 3.913962 4.678819 18 C 6.666182 4.352933 4.273118 3.670948 4.347259 19 C 10.383277 8.933417 8.947528 8.927206 9.260057 20 C 7.384675 5.330352 5.292968 4.938428 5.479197 21 C 8.371001 6.359993 6.527515 6.144264 6.769307 22 C 9.253995 7.440817 7.598716 7.344157 7.883426 23 C 9.254777 7.635174 7.637343 7.540661 7.923013 24 C 8.372375 6.804376 6.617733 6.603144 6.862487 25 C 7.391610 5.607095 5.360132 5.240016 5.551707 26 C 3.205163 2.505047 1.524031 2.531403 3.009775 27 C 3.568171 3.563119 2.535887 3.625758 3.681613 28 C 4.203039 4.693195 3.806574 4.771997 4.693534 29 C 4.523694 5.048762 4.346820 5.122781 5.147428 30 C 4.237499 4.365209 3.842853 4.415303 4.689001 31 C 3.584152 3.090219 2.554047 3.111839 3.649201 32 H 3.129568 4.454426 5.178355 6.606805 7.553478 33 H 1.081597 2.861585 3.525865 4.817420 5.837189 34 H 4.281831 2.622216 1.931532 2.536919 3.106724 35 H 4.895395 2.768317 2.165950 1.093334 2.160867 36 H 8.138445 5.720347 5.872008 4.950008 5.679406 37 H 8.606611 6.502841 6.806555 6.303110 7.046350 38 H 10.092307 8.299539 8.558218 8.276057 8.865640 39 H 8.626593 7.271514 6.969353 7.084826 7.205640 40 H 6.838683 5.127667 4.648724 4.614746 4.772539 41 H 3.859466 3.810868 2.736482 3.877213 3.825177 42 H 5.346913 6.093337 5.429672 6.175238 6.117891 43 H 4.902184 5.042142 4.687620 5.084949 5.405955 44 H 2.748664 1.091606 2.187454 2.818664 4.240889 45 H 3.314490 1.091668 2.179275 2.761070 4.184078 46 H 5.981082 4.192752 2.765396 2.163005 1.091741 47 H 6.787349 4.713556 3.502545 2.171211 1.092239 48 H 5.787569 4.240501 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721980 1.400482 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757125 2.486618 3.724069 1.399826 26 C 3.861388 6.237267 5.764051 10.336352 6.786028 27 C 4.890335 7.259064 6.597025 10.623141 7.434021 28 C 6.140719 8.543340 7.946925 11.972656 8.815747 29 C 6.575366 8.973367 8.566076 12.990135 9.583938 30 C 5.852804 8.173540 7.947323 12.764377 9.096518 31 C 4.503732 6.807726 6.584547 11.501019 7.754054 32 H 6.771826 7.995985 7.091435 8.940685 7.186804 33 H 5.693865 7.604672 7.196165 11.288446 8.065646 34 H 2.522477 4.278919 3.262422 7.142194 3.856187 35 H 2.120274 4.255642 4.327230 9.806261 5.702961 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817356 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877934 4.636271 2.673106 3.405342 40 H 3.772836 4.023320 2.683259 4.600322 2.149140 41 H 4.929959 7.191077 6.352624 9.895164 7.004765 42 H 7.641058 10.040346 9.644635 14.016558 10.657956 43 H 6.484417 8.709541 8.627262 13.634110 9.850253 44 H 3.351607 5.078093 4.946092 9.820995 6.065583 45 H 2.564224 3.917447 3.498403 8.054308 4.423339 46 H 2.756045 4.794578 4.179182 8.561091 5.074702 47 H 2.696662 4.495629 4.398064 9.428282 5.583271 48 H 3.437404 5.712071 5.401923 10.235677 6.524944 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043166 9.094187 9.062686 7.972185 6.755465 27 C 8.751707 9.673148 9.446134 8.242714 7.147615 28 C 10.133503 11.059487 10.815948 9.594852 8.519484 29 C 10.860039 11.885014 11.770828 10.608558 9.453296 30 C 10.304274 11.426031 11.472669 10.406426 9.166402 31 C 8.939915 10.082323 10.183432 9.165273 7.896528 32 H 7.977251 8.427343 8.140719 7.360349 6.849380 33 H 9.076995 10.046670 10.108103 9.211315 8.149002 34 H 5.175502 6.058440 5.889985 4.774808 3.598511 35 H 6.796188 8.068382 8.396182 7.547221 6.170879 36 H 2.926055 4.245387 5.259627 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393474 2.146624 1.083823 41 H 8.344027 9.150907 8.790041 7.531584 6.537540 42 H 11.939719 12.955288 12.815462 11.634114 10.498757 43 H 11.007175 12.180937 12.313815 11.297218 10.025327 44 H 7.008917 8.169838 8.492955 7.737005 6.502729 45 H 5.355590 6.449349 6.740535 6.029445 4.845750 46 H 6.432123 7.417489 7.287100 6.130083 4.898544 47 H 6.784370 7.936841 8.077409 7.109323 5.797384 48 H 7.829512 8.930530 8.921473 7.809950 6.527714 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555775 5.486438 6.282393 7.062430 7.116609 33 H 3.026007 3.484107 3.852047 3.854824 3.435915 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739864 4.020294 4.968303 5.018285 4.062167 36 H 7.288105 8.332773 9.610356 10.006590 9.160144 37 H 8.325702 9.172536 10.535566 11.145381 10.466056 38 H 10.066713 10.690405 12.076602 12.870376 12.364810 39 H 8.213286 8.302466 9.607626 10.716242 10.653851 40 H 5.948225 6.225158 7.577985 8.564201 8.370346 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734892 3.973916 4.898677 4.949037 4.018683 45 H 3.456500 4.470859 5.686999 6.109058 5.412054 46 H 3.350402 3.701927 4.812330 5.528519 5.299710 47 H 4.010669 4.736857 5.666153 6.000054 5.444449 48 H 2.669736 3.181398 3.947199 4.292497 3.923323 31 32 33 34 35 31 C 0.000000 32 H 6.411548 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.881003 4.865391 0.000000 35 H 2.792149 7.124611 4.746491 3.537607 0.000000 36 H 7.798881 8.815334 8.533827 5.318129 5.198803 37 H 9.084048 8.440388 9.244476 5.702677 6.800878 38 H 11.008031 9.191789 10.887733 7.081061 8.937805 39 H 9.484287 7.399891 9.493965 5.053165 8.091923 40 H 7.156020 6.464209 7.559710 2.810602 5.629113 41 H 3.371465 5.128760 4.055756 3.180202 4.515087 42 H 3.388367 7.825375 4.616157 6.935453 6.025879 43 H 2.133800 7.914560 3.969328 6.558044 4.529359 44 H 2.787699 5.163009 2.714197 3.617903 2.592951 45 H 4.094692 4.590169 3.807013 2.510083 3.091216 46 H 4.293687 7.291110 6.156100 2.657897 3.062331 47 H 4.447393 8.528193 6.766038 3.933986 2.517887 48 H 3.119821 7.773027 5.643908 3.751416 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877823 10.191183 7.486504 5.567703 42 H 11.068912 12.228517 13.944784 11.703269 9.590513 43 H 9.643806 11.082716 13.086142 11.599320 9.274021 44 H 5.965989 7.004336 8.971557 8.267262 6.075415 45 H 4.824971 5.459918 7.269929 6.604397 4.538221 46 H 5.807192 6.867841 8.445861 6.358110 4.011328 47 H 5.388601 6.974384 8.872156 7.525459 5.128687 48 H 6.710527 8.108404 9.923087 8.076546 5.683602 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945760 4.491570 0.000000 45 H 4.550932 7.164021 6.059296 1.779292 0.000000 46 H 3.530800 6.493105 6.136219 4.755741 4.369446 47 H 4.902370 6.922403 6.029083 4.927154 4.844574 48 H 3.520044 5.196628 4.635354 4.446891 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367501 0.0722976 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217141585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000022 0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1278 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2331 2298. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000068 -0.000004442 -0.000002167 2 9 -0.000001164 -0.000001838 -0.000000519 3 9 0.000001950 0.000004362 0.000001567 4 8 0.000000662 0.000001270 0.000000446 5 7 -0.000002678 0.000000985 0.000001394 6 7 -0.000003092 0.000001935 0.000001938 7 7 -0.000004108 0.000003194 0.000002730 8 7 0.000000796 -0.000001294 -0.000000977 9 7 0.000001286 0.000001534 0.000000446 10 6 -0.000003821 0.000003255 0.000002764 11 6 -0.000003463 0.000002069 0.000002034 12 6 -0.000002092 -0.000000264 0.000000438 13 6 0.000000067 -0.000000114 -0.000000030 14 6 0.000000764 -0.000001560 -0.000001086 15 6 0.000002855 -0.000001192 -0.000001513 16 6 0.000000721 -0.000002096 -0.000001297 17 6 0.000000038 -0.000003807 -0.000001913 18 6 0.000000401 -0.000002302 -0.000001205 19 6 0.000000854 0.000001033 -0.000000075 20 6 0.000000579 -0.000001453 -0.000000944 21 6 -0.000000170 -0.000002233 -0.000000975 22 6 0.000000102 -0.000001498 -0.000000689 23 6 0.000000963 0.000000090 -0.000000193 24 6 0.000001666 0.000000877 0.000000034 25 6 0.000001515 0.000000125 -0.000000375 26 6 0.000000223 0.000000681 0.000000288 27 6 0.000000965 0.000002285 0.000000792 28 6 0.000001270 0.000002805 0.000000960 29 6 0.000000535 0.000001866 0.000000809 30 6 -0.000000223 0.000000286 0.000000159 31 6 -0.000000338 -0.000000381 -0.000000025 32 1 -0.000004089 0.000004195 0.000003334 33 1 -0.000003503 0.000001298 0.000001794 34 1 0.000000767 0.000000838 0.000000225 35 1 0.000000363 -0.000002459 -0.000001287 36 1 -0.000000266 -0.000004881 -0.000002310 37 1 -0.000000887 -0.000003435 -0.000001427 38 1 -0.000000579 -0.000002054 -0.000000879 39 1 0.000002308 0.000002151 0.000000327 40 1 0.000002044 0.000000742 -0.000000271 41 1 0.000001525 0.000003022 0.000001029 42 1 0.000000745 0.000002373 0.000000928 43 1 -0.000000716 -0.000000530 -0.000000038 44 1 -0.000002598 -0.000001321 0.000000243 45 1 -0.000002183 -0.000000878 0.000000214 46 1 0.000003450 -0.000000211 -0.000001166 47 1 0.000003518 -0.000002269 -0.000002200 48 1 0.000003105 -0.000000757 -0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004881 RMS 0.000001851 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 0.000000056 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= 1.46D-11 DEPred=-8.46D-12 R=-1.72D+00 Trust test=-1.72D+00 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-5.18710900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616924D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 -0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 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0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.143907D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963342 7.934007 6.651639 2 9 0 -2.033486 10.791882 2.892936 3 9 0 2.330448 9.570838 -0.073264 4 8 0 1.107542 8.410831 4.416123 5 7 0 1.139977 11.152627 5.064390 6 7 0 2.168745 10.875916 5.890104 7 7 0 2.738501 12.508562 4.434597 8 7 0 -0.478882 7.355801 6.488326 9 7 0 3.707004 4.241671 12.056716 10 6 0 3.100273 11.713536 5.476449 11 6 0 1.500048 12.121413 4.200891 12 6 0 -0.086704 10.387073 5.130332 13 6 0 -0.047048 9.169782 4.171169 14 6 0 -1.327768 8.298325 4.357733 15 6 0 -1.293595 7.068905 3.440054 16 6 0 -1.457885 7.852538 5.790802 17 6 0 -2.195268 7.250148 8.027592 18 6 0 -0.874474 7.014118 7.766720 19 6 0 2.936076 4.713988 11.333919 20 6 0 0.108861 6.431822 8.698279 21 6 0 -0.140695 6.388323 10.075660 22 6 0 0.780898 5.823574 10.943001 23 6 0 1.975855 5.299548 10.436794 24 6 0 2.241262 5.346938 9.064418 25 6 0 1.310546 5.910749 8.204366 26 6 0 0.048638 9.668730 2.734309 27 6 0 1.163744 9.371501 1.952157 28 6 0 1.248247 9.869685 0.660849 29 6 0 0.260984 10.664955 0.101228 30 6 0 -0.856141 10.968320 0.872965 31 6 0 -0.940069 10.468421 2.161391 32 1 0 4.072576 11.757383 5.945533 33 1 0 0.833727 12.504658 3.439976 34 1 0 1.010901 8.011551 5.298139 35 1 0 -2.196965 8.913796 4.110609 36 1 0 -2.752089 7.042119 8.928929 37 1 0 -1.053352 6.815344 10.477748 38 1 0 0.587767 5.792869 12.009300 39 1 0 3.170473 4.940988 8.680804 40 1 0 1.505565 5.945932 7.138813 41 1 0 1.961109 8.762114 2.357487 42 1 0 0.371497 11.034085 -0.911205 43 1 0 -1.661407 11.585868 0.492832 44 1 0 -0.929926 11.037459 4.890379 45 1 0 -0.180556 10.044662 6.162652 46 1 0 -0.400345 6.477139 3.649381 47 1 0 -2.176658 6.447434 3.604245 48 1 0 -1.273968 7.375079 2.391691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812476 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668725 4.225584 4.795384 0.000000 5 N 5.451247 3.862151 5.505884 2.817577 0.000000 6 N 5.964318 5.162249 6.106646 3.061930 1.347863 7 N 7.638904 5.300526 5.396067 4.410416 2.188717 8 N 2.556078 5.210592 7.473499 2.814934 4.366255 9 N 9.345679 12.642521 13.320335 9.083928 10.160884 10 C 7.241087 5.820607 5.998592 4.000391 2.080186 11 C 6.592601 3.995530 5.046128 3.737486 1.346784 12 C 4.075163 2.993287 5.795366 2.416992 1.447469 13 C 4.023014 2.865488 4.881449 1.403242 2.477608 14 C 2.840746 2.976826 5.885199 2.438607 3.838771 15 C 3.721658 3.835014 5.633539 2.918722 5.023696 16 C 1.736111 4.167575 7.189666 2.963587 4.262293 17 C 1.717803 6.239771 9.565123 5.029756 5.927374 18 C 2.540270 6.274438 8.847242 4.135903 5.337401 19 C 8.191179 11.527685 12.412881 8.053949 9.164553 20 C 3.985440 7.569794 9.577517 4.821898 6.046019 21 C 4.698979 8.635133 10.919506 6.138322 7.032179 22 C 6.073635 9.869568 11.738875 7.028565 7.942657 23 C 6.757473 10.156295 11.350373 6.832461 7.988739 24 C 6.293039 9.274054 10.067100 5.681497 7.135760 25 C 4.977013 7.951056 9.107997 4.543392 6.112760 26 C 5.237057 2.371049 3.619214 2.352038 2.970226 27 C 6.417504 3.622820 2.345904 2.645217 3.585940 28 C 7.574556 4.074608 1.341414 4.031146 4.587901 29 C 7.795014 3.615845 2.347386 4.941260 5.063934 30 C 6.858602 2.344686 3.605920 4.790696 4.646127 31 C 5.538882 1.354749 4.061480 3.675623 3.636224 32 H 8.038715 6.894529 6.636407 4.725455 3.121263 33 H 6.754507 3.384341 4.815634 4.217494 2.135532 34 H 4.199117 4.773210 5.746699 0.972994 3.152405 35 H 2.829162 2.244250 6.199513 3.356498 4.130041 36 H 2.454821 7.142151 10.642654 6.093894 6.854131 37 H 4.420247 8.619912 11.417824 6.630109 7.275105 38 H 6.774908 10.722368 12.778824 8.048617 8.789978 39 H 7.120348 9.737225 9.938554 5.872222 7.468990 40 H 4.915376 7.350890 8.113842 3.694211 5.616632 41 H 6.586025 4.512588 2.588241 2.256094 3.703529 42 H 8.827698 4.507116 2.584710 5.983615 6.025973 43 H 7.277501 2.555260 4.507296 5.756748 5.379087 44 H 4.107095 2.295197 6.117089 3.357882 2.080394 45 H 3.526737 3.831805 6.739161 2.716424 2.043911 46 H 4.207727 4.675078 5.557543 2.569199 5.122013 47 H 3.480716 4.404621 6.602555 3.911528 5.938933 48 H 4.616659 3.535909 4.887655 3.292825 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445111 6.412512 0.000000 9 N 9.187304 11.286105 7.630623 0.000000 10 C 1.319266 1.359560 5.729232 9.974808 0.000000 11 C 2.202693 1.318435 5.644429 11.343499 2.086656 12 C 2.429665 3.600909 3.344632 10.006647 3.469312 13 C 3.282586 4.356160 2.974260 10.028012 4.252067 14 C 4.606272 5.853764 2.479594 10.053841 5.702871 15 C 5.699462 6.843741 3.168284 10.355969 6.710110 16 C 4.722618 6.413073 1.300666 8.886850 5.981883 17 C 6.062975 8.056216 2.307918 7.753812 7.380577 18 C 5.262733 7.371944 1.381134 6.861521 6.567228 19 C 8.257923 10.411296 6.490061 1.157518 9.128559 20 C 5.646144 7.875326 2.466388 5.387253 6.872062 21 C 6.556744 8.807309 3.730865 4.830888 7.746904 22 C 7.279015 9.533132 4.876361 3.507831 8.363871 23 C 7.197603 9.411582 5.083730 2.596175 8.185877 24 C 6.375824 8.542327 4.250996 3.510536 7.358328 25 C 5.544836 7.731841 2.869673 4.834194 6.657101 26 C 3.988883 4.265090 4.440783 11.390516 4.583998 27 C 4.333672 4.299247 5.228584 11.614019 4.653591 28 C 5.404158 4.840011 6.577391 12.945493 5.479032 29 C 6.098782 5.321191 7.231384 14.002404 6.168800 30 C 5.859194 5.289520 6.687667 13.825569 6.115605 31 C 4.871763 4.781372 5.350090 12.581143 5.372549 32 H 2.098721 2.151035 6.354866 9.693613 1.080432 33 H 3.230820 2.148826 6.125856 12.279286 3.148068 34 H 3.145729 4.894223 2.016434 8.195079 4.254640 35 H 5.106461 6.114420 3.321550 10.946516 6.145307 36 H 6.938809 8.956986 3.349986 7.703599 8.245720 37 H 6.922185 9.127462 4.066645 5.637191 8.139894 38 H 8.110575 10.349025 5.836236 3.483978 9.167613 39 H 6.634368 8.688213 4.894494 3.489082 7.492678 40 H 5.128726 7.204238 2.519702 5.651248 6.210620 41 H 4.121972 4.353688 4.999511 10.842398 4.442579 42 H 7.036541 6.029460 8.306983 15.014308 6.979255 43 H 6.656172 5.978968 7.432212 14.713275 6.893934 44 H 3.259955 3.978598 4.038747 10.910556 4.128325 45 H 2.506886 4.192597 2.724892 9.139355 3.744309 46 H 5.565097 6.844486 2.972848 9.620339 6.558381 47 H 6.612045 7.847647 3.467780 10.532195 7.686546 48 H 6.028849 6.828325 4.173122 11.315521 6.889987 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332644 1.550278 0.000000 14 C 4.757850 2.549513 1.560284 0.000000 15 C 5.823328 3.914571 2.549920 1.534528 0.000000 16 C 5.431434 2.956387 2.519683 1.506435 2.483362 17 C 7.213059 4.762401 4.813714 3.913962 4.678821 18 C 6.666180 4.352925 4.273115 3.670948 4.347264 19 C 10.383266 8.933398 8.947520 8.927206 9.260067 20 C 7.384669 5.330338 5.292963 4.938429 5.479204 21 C 8.370978 6.359968 6.527504 6.144261 6.769316 22 C 9.253972 7.440792 7.598704 7.344155 7.883436 23 C 9.254767 7.635156 7.637336 7.540662 7.923023 24 C 8.372383 6.804368 6.617733 6.603147 6.862496 25 C 7.391622 5.607092 5.360134 5.240020 5.551715 26 C 3.205169 2.505046 1.524031 2.531404 3.009776 27 C 3.568182 3.563117 2.535887 3.625759 3.681617 28 C 4.203045 4.693193 3.806573 4.771998 4.693539 29 C 4.523692 5.048761 4.346820 5.122782 5.147431 30 C 4.237492 4.365209 3.842853 4.415303 4.689003 31 C 3.584147 3.090219 2.554047 3.111839 3.649201 32 H 3.129568 4.454426 5.178354 6.606807 7.553478 33 H 1.081597 2.861584 3.525876 4.817424 5.837200 34 H 4.281844 2.622213 1.931532 2.536922 3.106728 35 H 4.895392 2.768317 2.165950 1.093334 2.160867 36 H 8.138442 5.720344 5.872008 4.950008 5.679407 37 H 8.606576 6.502809 6.806538 6.303105 7.046357 38 H 10.092273 8.299508 8.558203 8.276054 8.865651 39 H 8.626612 7.271512 6.969357 7.084830 7.205649 40 H 6.838712 5.127676 4.648735 4.614752 4.772545 41 H 3.859483 3.810866 2.736482 3.877215 3.825181 42 H 5.346909 6.093335 5.429671 6.175240 6.117895 43 H 4.902173 5.042142 4.687620 5.084949 5.405956 44 H 2.748658 1.091606 2.187454 2.818660 4.240887 45 H 3.314487 1.091668 2.179276 2.761073 4.184080 46 H 5.981094 4.192752 2.765395 2.163005 1.091741 47 H 6.787355 4.713556 3.502545 2.171211 1.092239 48 H 5.787577 4.240502 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715816 3.026318 2.502250 3.721979 1.400482 22 C 5.972771 4.403668 3.774442 2.455359 2.420821 23 C 6.316135 5.196861 4.265375 1.438658 2.791083 24 C 5.538798 4.937613 3.764482 2.456426 2.420365 25 C 4.154521 3.757123 2.486618 3.724069 1.399826 26 C 3.861387 6.237266 5.764049 10.336346 6.786024 27 C 4.890336 7.259064 6.597025 10.623137 7.434020 28 C 6.140720 8.543340 7.946924 11.972652 8.815746 29 C 6.575367 8.973367 8.566075 12.990130 9.583936 30 C 5.852804 8.173539 7.947320 12.764370 9.096514 31 C 4.503732 6.807725 6.584544 11.501012 7.754050 32 H 6.771835 7.996000 7.091445 8.940680 7.186811 33 H 5.693864 7.604663 7.196158 11.288435 8.065638 34 H 2.522480 4.278921 3.262423 7.142189 3.856186 35 H 2.120273 4.255642 4.327229 9.806259 5.702960 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817352 2.737936 2.724185 4.589582 2.159709 38 H 6.862699 5.071780 4.650708 2.671082 3.405947 39 H 6.184733 5.877932 4.636271 2.673105 3.405342 40 H 3.772839 4.023317 2.683259 4.600322 2.149140 41 H 4.929960 7.191078 6.352624 9.895162 7.004765 42 H 7.641059 10.040346 9.644634 14.016553 10.657954 43 H 6.484417 8.709539 8.627259 13.634102 9.850248 44 H 3.351600 5.078082 4.946078 9.820971 6.065565 45 H 2.564225 3.917445 3.498393 8.054283 4.423322 46 H 2.756047 4.794582 4.179190 8.561106 5.074713 47 H 2.696662 4.495630 4.398069 9.428295 5.583280 48 H 3.437404 5.712073 5.401928 10.235688 6.524951 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043156 9.094176 9.062681 7.972186 6.755468 27 C 8.751698 9.673139 9.446131 8.242718 7.147620 28 C 10.133495 11.059479 10.815945 9.594857 8.519490 29 C 10.860029 11.885004 11.770824 10.608561 9.453301 30 C 10.304263 11.426019 11.472663 10.406428 9.166406 31 C 8.939903 10.082311 10.183425 9.165273 7.896530 32 H 7.977244 8.427332 8.140719 7.360364 6.849400 33 H 9.076969 10.046644 10.108092 9.211322 8.149013 34 H 5.175495 6.058433 5.889981 4.774810 3.598515 35 H 6.796183 8.068378 8.396180 7.547222 6.170881 36 H 2.926058 4.245389 5.259625 5.274993 4.279017 37 H 1.084880 2.136479 3.387537 3.874043 3.402142 38 H 2.150392 1.084083 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153875 1.084152 2.150989 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344020 9.150900 8.790039 7.531589 6.537547 42 H 11.939709 12.955278 12.815458 11.634118 10.498763 43 H 11.007163 12.180924 12.313808 11.297219 10.025330 44 H 7.008887 8.169807 8.492933 7.736994 6.502721 45 H 5.355562 6.449319 6.740512 6.029433 4.845742 46 H 6.432136 7.417504 7.287114 6.130095 4.898554 47 H 6.784383 7.936855 8.077421 7.109332 5.797390 48 H 7.829519 8.930539 8.921483 7.809960 6.527722 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720080 2.392786 1.384552 32 H 5.555763 5.486418 6.282366 7.062403 7.116587 33 H 3.026024 3.484134 3.852072 3.854839 3.435918 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739865 4.020295 4.968304 5.018287 4.062168 36 H 7.288105 8.332774 9.610357 10.006590 9.160143 37 H 8.325685 9.172522 10.535552 11.145365 10.466038 38 H 10.066698 10.690392 12.076589 12.870361 12.364793 39 H 8.213293 8.302475 9.607636 10.716251 10.653858 40 H 5.948236 6.225172 7.577999 8.564214 8.370358 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734894 3.973918 4.898679 4.949040 4.018686 45 H 3.456499 4.470856 5.686996 6.109057 5.412055 46 H 3.350401 3.701929 4.812332 5.528521 5.299711 47 H 4.010671 4.736861 5.666159 6.000059 5.444453 48 H 2.669739 3.181404 3.947206 4.292503 3.923326 31 32 33 34 35 31 C 0.000000 32 H 6.411533 0.000000 33 H 2.987874 4.162497 0.000000 34 H 4.436404 4.881007 4.865406 0.000000 35 H 2.792149 7.124611 4.746486 3.537609 0.000000 36 H 7.798880 8.815351 8.533816 5.318132 5.198803 37 H 9.084030 8.440371 9.244436 5.702666 6.800869 38 H 11.008014 9.191768 10.887696 7.081051 8.937799 39 H 9.484293 7.399915 9.493985 5.053170 8.091926 40 H 7.156030 6.464242 7.559739 2.810615 5.629118 41 H 3.371464 5.128742 4.055787 3.180201 4.515089 42 H 3.388367 7.825343 4.616169 6.935453 6.025880 43 H 2.133800 7.914538 3.969322 6.558044 4.529359 44 H 2.787702 5.163009 2.714187 3.617900 2.592947 45 H 4.094694 4.590172 3.807009 2.510078 3.091221 46 H 4.293687 7.291112 6.156116 2.657901 3.062331 47 H 4.447395 8.528195 6.766045 3.933989 2.517888 48 H 3.119822 7.773024 5.643922 3.751421 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309972 0.000000 38 H 4.712106 2.466653 0.000000 39 H 6.289121 4.958116 4.298251 0.000000 40 H 4.746974 4.295629 4.958571 2.481847 0.000000 41 H 8.267797 8.877812 10.191172 7.486515 5.567718 42 H 11.068912 12.228501 13.944769 11.703278 9.590527 43 H 9.643805 11.082697 13.086124 11.599326 9.274031 44 H 5.965979 7.004297 8.971519 8.267258 6.075420 45 H 4.824970 5.459883 7.269894 6.604390 4.538225 46 H 5.807196 6.867853 8.445877 6.358122 4.011336 47 H 5.388602 6.974397 8.872173 7.525466 5.128688 48 H 6.710528 8.108409 9.923096 8.076557 5.683611 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945763 4.491574 0.000000 45 H 4.550927 7.164019 6.059298 1.779292 0.000000 46 H 3.530803 6.493107 6.136219 4.755739 4.369446 47 H 4.902374 6.922410 6.029086 4.927151 4.844576 48 H 3.520051 5.196634 4.635356 4.446891 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367501 0.0722977 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1220225651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000033 -0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2550. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3492 3323. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1630 132. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000058 -0.000004211 -0.000002062 2 9 -0.000001181 -0.000001879 -0.000000486 3 9 0.000001906 0.000004354 0.000001572 4 8 0.000000778 0.000001378 0.000000497 5 7 -0.000002916 0.000001059 0.000001560 6 7 -0.000003054 0.000002105 0.000002021 7 7 -0.000004144 0.000003383 0.000002982 8 7 0.000000848 -0.000001304 -0.000000864 9 7 0.000001200 0.000001520 0.000000395 10 6 -0.000003770 0.000003072 0.000002602 11 6 -0.000003259 0.000001708 0.000001733 12 6 -0.000002005 -0.000000288 0.000000433 13 6 0.000000143 -0.000000129 -0.000000020 14 6 0.000000812 -0.000001571 -0.000001061 15 6 0.000002877 -0.000001202 -0.000001541 16 6 0.000000618 -0.000002268 -0.000001231 17 6 0.000000035 -0.000003967 -0.000001968 18 6 0.000000427 -0.000002216 -0.000001282 19 6 0.000001198 0.000000905 0.000000199 20 6 0.000000575 -0.000001423 -0.000000901 21 6 -0.000000170 -0.000002214 -0.000001004 22 6 -0.000000188 -0.000001419 -0.000000693 23 6 0.000000905 0.000000093 -0.000000235 24 6 0.000001695 0.000000954 -0.000000212 25 6 0.000001492 0.000000147 -0.000000412 26 6 0.000000197 0.000000677 0.000000252 27 6 0.000000993 0.000002283 0.000000805 28 6 0.000001327 0.000002816 0.000000915 29 6 0.000000534 0.000001844 0.000000780 30 6 -0.000000252 0.000000294 0.000000177 31 6 -0.000000328 -0.000000282 -0.000000037 32 1 -0.000004101 0.000004209 0.000003345 33 1 -0.000003542 0.000001324 0.000001722 34 1 0.000000671 0.000000850 0.000000229 35 1 0.000000310 -0.000002460 -0.000001314 36 1 -0.000000283 -0.000004899 -0.000002337 37 1 -0.000000894 -0.000003487 -0.000001428 38 1 -0.000000599 -0.000002109 -0.000000827 39 1 0.000002375 0.000002155 0.000000323 40 1 0.000002076 0.000000768 -0.000000242 41 1 0.000001510 0.000003041 0.000001018 42 1 0.000000737 0.000002361 0.000000913 43 1 -0.000000722 -0.000000541 -0.000000045 44 1 -0.000002644 -0.000001284 0.000000208 45 1 -0.000002186 -0.000000921 0.000000214 46 1 0.000003431 -0.000000203 -0.000001151 47 1 0.000003510 -0.000002262 -0.000002206 48 1 0.000003114 -0.000000761 -0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004899 RMS 0.000001852 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 0.000000053 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -2.05D-11 DEPred=-1.14D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.46953693D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 -0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85650 0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 -0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 -0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 -0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 0.00000 0.00000 2.10562 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 -0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 0.00000 0.00000 0.00000 0.00000 2.12511 A80 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A81 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A83 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D2 3.12151 -0.00000 0.00000 -0.00001 -0.00001 3.12150 D3 0.00742 0.00000 0.00000 0.00000 0.00000 0.00743 D4 -3.11002 0.00000 0.00000 0.00000 0.00000 -3.11002 D5 1.18027 0.00000 0.00000 0.00000 0.00000 1.18028 D6 -0.94345 -0.00000 0.00000 0.00000 0.00000 -0.94344 D7 -3.03978 0.00000 0.00000 0.00000 0.00000 -3.03978 D8 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D9 3.08010 -0.00000 0.00000 -0.00000 -0.00000 3.08010 D10 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D11 3.13775 0.00000 0.00000 0.00000 0.00000 3.13775 D12 -3.07408 -0.00000 0.00000 0.00000 0.00000 -3.07408 D13 0.07335 0.00000 0.00000 0.00000 0.00000 0.07335 D14 -1.58554 -0.00000 0.00000 -0.00001 -0.00001 -1.58556 D15 2.55990 -0.00000 0.00000 -0.00001 -0.00001 2.55988 D16 0.50551 -0.00000 0.00000 -0.00001 -0.00001 0.50549 D17 1.47150 -0.00000 0.00000 -0.00002 -0.00002 1.47148 D18 -0.66625 -0.00000 0.00000 -0.00002 -0.00002 -0.66627 D19 -2.72063 -0.00000 0.00000 -0.00002 -0.00002 -2.72065 D20 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D21 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D22 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13679 -0.00000 0.00000 -0.00000 -0.00000 -3.13679 D24 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D25 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D26 -0.00592 0.00000 0.00000 0.00000 0.00000 -0.00592 D27 -3.12793 0.00000 0.00000 0.00001 0.00001 -3.12793 D28 0.01200 -0.00000 0.00000 -0.00000 -0.00000 0.01200 D29 3.13940 -0.00000 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0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.193427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963341 7.934012 6.651644 2 9 0 -2.033486 10.791883 2.892934 3 9 0 2.330440 9.570821 -0.073270 4 8 0 1.107544 8.410842 4.416129 5 7 0 1.139979 11.152634 5.064388 6 7 0 2.168737 10.875933 5.890117 7 7 0 2.738515 12.508554 4.434592 8 7 0 -0.478880 7.355811 6.488331 9 7 0 3.707001 4.241655 12.056712 10 6 0 3.100273 11.713542 5.476459 11 6 0 1.500064 12.121405 4.200877 12 6 0 -0.086705 10.387085 5.130328 13 6 0 -0.047047 9.169790 4.171171 14 6 0 -1.327767 8.298333 4.357737 15 6 0 -1.293597 7.068912 3.440061 16 6 0 -1.457882 7.852548 5.790808 17 6 0 -2.195267 7.250148 8.027594 18 6 0 -0.874472 7.014123 7.766724 19 6 0 2.936074 4.713976 11.333917 20 6 0 0.108863 6.431823 8.698280 21 6 0 -0.140704 6.388299 10.075660 22 6 0 0.780887 5.823546 10.942998 23 6 0 1.975855 5.299542 10.436793 24 6 0 2.241274 5.346957 9.064420 25 6 0 1.310557 5.910772 8.204370 26 6 0 0.048638 9.668731 2.734308 27 6 0 1.163741 9.371498 1.952155 28 6 0 1.248241 9.869674 0.660844 29 6 0 0.260977 10.664941 0.101221 30 6 0 -0.856146 10.968311 0.872959 31 6 0 -0.940071 10.468420 2.161388 32 1 0 4.072571 11.757393 5.945553 33 1 0 0.833752 12.504641 3.439949 34 1 0 1.010901 8.011562 5.298145 35 1 0 -2.196964 8.913805 4.110614 36 1 0 -2.752089 7.042115 8.928930 37 1 0 -1.053370 6.815303 10.477747 38 1 0 0.587747 5.792820 12.009296 39 1 0 3.170491 4.941024 8.680807 40 1 0 1.505585 5.945973 7.138819 41 1 0 1.961107 8.762112 2.357486 42 1 0 0.371488 11.034065 -0.911215 43 1 0 -1.661412 11.585858 0.492825 44 1 0 -0.929925 11.037471 4.890371 45 1 0 -0.180559 10.044676 6.162649 46 1 0 -0.400348 6.477146 3.649387 47 1 0 -2.176661 6.447442 3.604254 48 1 0 -1.273971 7.375084 2.391697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812479 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668726 4.225583 4.795387 0.000000 5 N 5.451252 3.862154 5.505893 2.817573 0.000000 6 N 5.964314 5.162252 6.106673 3.061935 1.347863 7 N 7.638909 5.300535 5.396075 4.410403 2.188717 8 N 2.556078 5.210592 7.473497 2.814934 4.366255 9 N 9.345680 12.642528 13.320338 9.083931 10.160897 10 C 7.241086 5.820614 5.998616 4.000387 2.080186 11 C 6.592609 3.995537 5.046121 3.737470 1.346784 12 C 4.075169 2.993284 5.795370 2.416991 1.447469 13 C 4.023016 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976824 5.885196 2.438608 3.838770 15 C 3.721654 3.835010 5.633533 2.918726 5.023696 16 C 1.736111 4.167576 7.189664 2.963587 4.262293 17 C 1.717803 6.239775 9.565122 5.029757 5.927382 18 C 2.540270 6.274441 8.847241 4.135904 5.337407 19 C 8.191179 11.527692 12.412883 8.053951 9.164566 20 C 3.985440 7.569797 9.577516 4.821898 6.046026 21 C 4.698978 8.635145 10.919514 6.138330 7.032203 22 C 6.073635 9.869580 11.738883 7.028572 7.942682 23 C 6.757474 10.156301 11.350374 6.832463 7.988749 24 C 6.293040 9.274051 10.067093 5.681491 7.135754 25 C 4.977014 7.951052 9.107988 4.543384 6.112750 26 C 5.237058 2.371049 3.619214 2.352039 2.970230 27 C 6.417505 3.622820 2.345904 2.645219 3.585945 28 C 7.574556 4.074608 1.341414 4.031148 4.587909 29 C 7.795014 3.615845 2.347386 4.941262 5.063942 30 C 6.858603 2.344686 3.605920 4.790697 4.646134 31 C 5.538884 1.354749 4.061480 3.675624 3.636229 32 H 8.038710 6.894536 6.636441 4.725455 3.121263 33 H 6.754521 3.384349 4.815608 4.217473 2.135532 34 H 4.199115 4.773208 5.746701 0.972994 3.152402 35 H 2.829162 2.244248 6.199512 3.356499 4.130040 36 H 2.454820 7.142156 10.642653 6.093895 6.854141 37 H 4.420246 8.619931 11.417838 6.630122 7.275141 38 H 6.774907 10.722385 12.778837 8.048628 8.790012 39 H 7.120350 9.737217 9.938540 5.872211 7.468973 40 H 4.915378 7.350878 8.113824 3.694192 5.616605 41 H 6.586025 4.512588 2.588242 2.256096 3.703534 42 H 8.827697 4.507116 2.584710 5.983617 6.025982 43 H 7.277503 2.555261 4.507296 5.756749 5.379095 44 H 4.107106 2.295194 6.117089 3.357882 2.080396 45 H 3.526740 3.831800 6.739165 2.716424 2.043910 46 H 4.207724 4.675075 5.557536 2.569205 5.122014 47 H 3.480710 4.404616 6.602548 3.911532 5.938933 48 H 4.616656 3.535904 4.887648 3.292830 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445108 6.412506 0.000000 9 N 9.187317 11.286111 7.630625 0.000000 10 C 1.319265 1.359560 5.729226 9.974815 0.000000 11 C 2.202693 1.318435 5.644426 11.343508 2.086656 12 C 2.429664 3.600910 3.344636 10.006663 3.469312 13 C 3.282591 4.356157 2.974261 10.028018 4.252068 14 C 4.606272 5.853761 2.479594 10.053842 5.702870 15 C 5.699468 6.843737 3.168285 10.355966 6.710112 16 C 4.722615 6.413071 1.300666 8.886851 5.981879 17 C 6.062974 8.056222 2.307917 7.753812 7.380577 18 C 5.262732 7.371944 1.381134 6.861521 6.567226 19 C 8.257934 10.411300 6.490062 1.157518 9.128564 20 C 5.646147 7.875327 2.466388 5.387253 6.872061 21 C 6.556763 8.807331 3.730867 4.830889 7.746921 22 C 7.279035 9.533153 4.876362 3.507831 8.363889 23 C 7.197611 9.411585 5.083731 2.596176 8.185879 24 C 6.375816 8.542308 4.250995 3.510536 7.358311 25 C 5.544823 7.731819 2.869671 4.834194 6.657080 26 C 3.988895 4.265091 4.440783 11.390522 4.584007 27 C 4.333692 4.299248 5.228584 11.614023 4.653606 28 C 5.404180 4.840019 6.577390 12.945497 5.479053 29 C 6.098802 5.321204 7.231383 14.002409 6.168821 30 C 5.859208 5.289534 6.687667 13.825575 6.115622 31 C 4.871773 4.781381 5.350090 12.581149 5.372560 32 H 2.098721 2.151035 6.354858 9.693617 1.080432 33 H 3.230820 2.148826 6.125854 12.279296 3.148068 34 H 3.145733 4.894212 2.016432 8.195083 4.254636 35 H 5.106459 6.114421 3.321550 10.946518 6.145306 36 H 6.938809 8.956995 3.349986 7.703599 8.245721 37 H 6.922213 9.127499 4.066649 5.637191 8.139925 38 H 8.110605 10.349059 5.836239 3.483979 9.167643 39 H 6.634350 8.688179 4.894492 3.489082 7.492647 40 H 5.128696 7.204196 2.519698 5.651248 6.210581 41 H 4.121993 4.353684 4.999510 10.842401 4.442593 42 H 7.036563 6.029476 8.306982 15.014313 6.979279 43 H 6.656185 5.978985 7.432212 14.713282 6.893951 44 H 3.259953 3.978602 4.038755 10.910575 4.128325 45 H 2.506881 4.192597 2.724896 9.139374 3.744306 46 H 5.565105 6.844480 2.972848 9.620335 6.558383 47 H 6.612048 7.847643 3.467780 10.532190 7.686546 48 H 6.028857 6.828322 4.173123 11.315519 6.889992 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823321 3.914571 2.549921 1.534528 0.000000 16 C 5.431433 2.956390 2.519684 1.506435 2.483362 17 C 7.213070 4.762411 4.813717 3.913962 4.678816 18 C 6.666184 4.352934 4.273118 3.670948 4.347261 19 C 10.383274 8.933413 8.947526 8.927208 9.260065 20 C 7.384674 5.330350 5.292966 4.938429 5.479202 21 C 8.371003 6.359993 6.527515 6.144264 6.769311 22 C 9.253996 7.440816 7.598715 7.344158 7.883432 23 C 9.254774 7.635170 7.637341 7.540662 7.923021 24 C 8.372370 6.804370 6.617730 6.603145 6.862496 25 C 7.391605 5.607090 5.360129 5.240018 5.551716 26 C 3.205163 2.505047 1.524031 2.531403 3.009774 27 C 3.568172 3.563119 2.535888 3.625758 3.681613 28 C 4.203040 4.693195 3.806574 4.771997 4.693533 29 C 4.523693 5.048762 4.346820 5.122780 5.147424 30 C 4.237497 4.365209 3.842853 4.415301 4.688996 31 C 3.584150 3.090219 2.554047 3.111838 3.649197 32 H 3.129567 4.454426 5.178357 6.606807 7.553483 33 H 1.081597 2.861585 3.525865 4.817419 5.837188 34 H 4.281832 2.622214 1.931532 2.536921 3.106731 35 H 4.895392 2.768314 2.165950 1.093334 2.160867 36 H 8.138456 5.720356 5.872012 4.950008 5.679402 37 H 8.606616 6.502843 6.806556 6.303110 7.046351 38 H 10.092309 8.299539 8.558218 8.276058 8.865645 39 H 8.626585 7.271506 6.969349 7.084827 7.205651 40 H 6.838676 5.127660 4.648720 4.614748 4.772549 41 H 3.859469 3.810869 2.736483 3.877214 3.825179 42 H 5.346912 6.093337 5.429672 6.175237 6.117887 43 H 4.902182 5.042142 4.687620 5.084947 5.405949 44 H 2.748665 1.091605 2.187455 2.818662 4.240887 45 H 3.314490 1.091668 2.179275 2.761070 4.184079 46 H 5.981084 4.192753 2.765395 2.163005 1.091741 47 H 6.787350 4.713555 3.502546 2.171211 1.092239 48 H 5.787569 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721980 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861387 6.237269 5.764051 10.336351 6.786027 27 C 4.890335 7.259065 6.597025 10.623141 7.434021 28 C 6.140719 8.543341 7.946925 11.972656 8.815746 29 C 6.575366 8.973368 8.566075 12.990134 9.583937 30 C 5.852803 8.173541 7.947322 12.764375 9.096517 31 C 4.503732 6.807728 6.584547 11.501017 7.754053 32 H 6.771829 7.995995 7.091439 8.940682 7.186806 33 H 5.693865 7.604679 7.196166 11.288443 8.065645 34 H 2.522477 4.278920 3.262422 7.142192 3.856186 35 H 2.120273 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772837 4.023320 2.683260 4.600322 2.149140 41 H 4.929959 7.191078 6.352624 9.895164 7.004765 42 H 7.641057 10.040347 9.644634 14.016557 10.657955 43 H 6.484416 8.709542 8.627261 13.634108 9.850251 44 H 3.351606 5.078098 4.946091 9.820989 6.065579 45 H 2.564225 3.917456 3.498404 8.054302 4.423336 46 H 2.756047 4.794577 4.179187 8.561103 5.074710 47 H 2.696662 4.495623 4.398065 9.428290 5.583276 48 H 3.437404 5.712069 5.401926 10.235686 6.524949 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043166 9.094186 9.062685 7.972182 6.755462 27 C 8.751707 9.673148 9.446134 8.242712 7.147613 28 C 10.133504 11.059488 10.815947 9.594851 8.519482 29 C 10.860039 11.885014 11.770827 10.608556 9.453294 30 C 10.304274 11.426030 11.472667 10.406423 9.166400 31 C 8.939914 10.082322 10.183430 9.165270 7.896525 32 H 7.977257 8.427347 8.140718 7.360343 6.849376 33 H 9.076996 10.046670 10.108100 9.211310 8.148998 34 H 5.175502 6.058440 5.889983 4.774805 3.598508 35 H 6.796187 8.068381 8.396181 7.547221 6.170879 36 H 2.926055 4.245386 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344028 9.150908 8.790041 7.531582 6.537538 42 H 11.939719 12.955288 12.815461 11.634112 10.498755 43 H 11.007174 12.180935 12.313813 11.297215 10.025324 44 H 7.008915 8.169834 8.492949 7.736997 6.502722 45 H 5.355589 6.449346 6.740529 6.029437 4.845743 46 H 6.432130 7.417498 7.287111 6.130096 4.898556 47 H 6.784373 7.936845 8.077417 7.109333 5.797394 48 H 7.829516 8.930536 8.921481 7.809960 6.527723 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555775 5.486439 6.282394 7.062430 7.116608 33 H 3.026007 3.484108 3.852048 3.854824 3.435913 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018285 4.062167 36 H 7.288108 8.332775 9.610358 10.006592 9.160146 37 H 8.325702 9.172537 10.535568 11.145381 10.466056 38 H 10.066713 10.690406 12.076603 12.870376 12.364810 39 H 8.213283 8.302463 9.607624 10.716239 10.653848 40 H 5.948221 6.225155 7.577982 8.564198 8.370343 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949039 4.018685 45 H 3.456499 4.470858 5.686999 6.109058 5.412054 46 H 3.350399 3.701924 4.812326 5.528513 5.299704 47 H 4.010668 4.736857 5.666153 6.000051 5.444446 48 H 2.669736 3.181400 3.947200 4.292494 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411547 0.000000 33 H 2.987869 4.162497 0.000000 34 H 4.436404 4.881005 4.865391 0.000000 35 H 2.792148 7.124610 4.746487 3.537608 0.000000 36 H 7.798884 8.815348 8.533836 5.318131 5.198803 37 H 9.084048 8.440397 9.244480 5.702677 6.800875 38 H 11.008030 9.191795 10.887734 7.081060 8.937803 39 H 9.484284 7.399881 9.493958 5.053161 8.091923 40 H 7.156017 6.464201 7.559704 2.810596 5.629114 41 H 3.371464 5.128763 4.055758 3.180203 4.515089 42 H 3.388367 7.825374 4.616157 6.935454 6.025879 43 H 2.133801 7.914558 3.969325 6.558044 4.529358 44 H 2.787700 5.163009 2.714198 3.617901 2.592946 45 H 4.094692 4.590168 3.807013 2.510079 3.091214 46 H 4.293682 7.291117 6.156100 2.657905 3.062331 47 H 4.447390 8.528198 6.766036 3.933991 2.517888 48 H 3.119816 7.773032 5.643906 3.751424 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309962 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746979 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877825 10.191184 7.486502 5.567700 42 H 11.068913 12.228517 13.944784 11.703266 9.590511 43 H 9.643808 11.082716 13.086141 11.599317 9.274018 44 H 5.965996 7.004336 8.971554 8.267254 6.075408 45 H 4.824982 5.459920 7.269928 6.604387 4.538211 46 H 5.807190 6.867845 8.445869 6.358124 4.011342 47 H 5.388593 6.974383 8.872159 7.525471 5.128700 48 H 6.710522 8.108405 9.923092 8.076558 5.683613 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945762 4.491572 0.000000 45 H 4.550931 7.164020 6.059296 1.779292 0.000000 46 H 3.530800 6.493099 6.136213 4.755740 4.369447 47 H 4.902372 6.922400 6.029079 4.927151 4.844575 48 H 3.520049 5.196624 4.635347 4.446889 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215829737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000025 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2201 1155. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000063 -0.000004405 -0.000002183 2 9 -0.000001155 -0.000001819 -0.000000571 3 9 0.000001998 0.000004365 0.000001538 4 8 0.000000727 0.000001258 0.000000292 5 7 -0.000002826 0.000001269 0.000001105 6 7 -0.000002929 0.000001770 0.000001985 7 7 -0.000004278 0.000002984 0.000002667 8 7 0.000000798 -0.000001406 -0.000000838 9 7 0.000001257 0.000001577 0.000000420 10 6 -0.000003702 0.000003443 0.000002856 11 6 -0.000003541 0.000002017 0.000002191 12 6 -0.000002028 -0.000000485 0.000000410 13 6 -0.000000133 0.000000092 0.000000059 14 6 0.000000944 -0.000001526 -0.000001025 15 6 0.000002860 -0.000001140 -0.000001406 16 6 0.000000488 -0.000002112 -0.000001418 17 6 0.000000104 -0.000003846 -0.000001945 18 6 0.000000405 -0.000002340 -0.000001071 19 6 0.000001011 0.000000891 0.000000079 20 6 0.000000581 -0.000001443 -0.000000952 21 6 -0.000000155 -0.000002233 -0.000001186 22 6 0.000000142 -0.000001507 -0.000000717 23 6 0.000000865 0.000000163 -0.000000270 24 6 0.000001610 0.000000897 0.000000023 25 6 0.000001390 0.000000165 -0.000000303 26 6 0.000000201 0.000000637 0.000000313 27 6 0.000001131 0.000002216 0.000000711 28 6 0.000001072 0.000002855 0.000001022 29 6 0.000000614 0.000001866 0.000000765 30 6 -0.000000152 0.000000238 0.000000182 31 6 -0.000000497 -0.000000249 -0.000000085 32 1 -0.000004041 0.000004191 0.000003348 33 1 -0.000003436 0.000001282 0.000001839 34 1 0.000000708 0.000000817 0.000000245 35 1 0.000000345 -0.000002481 -0.000001323 36 1 -0.000000248 -0.000004861 -0.000002317 37 1 -0.000000893 -0.000003416 -0.000001410 38 1 -0.000000559 -0.000002061 -0.000000845 39 1 0.000002326 0.000002145 0.000000349 40 1 0.000002048 0.000000751 -0.000000290 41 1 0.000001532 0.000003018 0.000001050 42 1 0.000000732 0.000002356 0.000000975 43 1 -0.000000704 -0.000000548 -0.000000022 44 1 -0.000002610 -0.000001262 0.000000165 45 1 -0.000002186 -0.000000856 0.000000325 46 1 0.000003487 -0.000000221 -0.000001172 47 1 0.000003508 -0.000002283 -0.000002204 48 1 0.000003123 -0.000000764 -0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004861 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000062 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= 1.77D-11 DEPred=-1.19D-11 R=-1.49D+00 Trust test=-1.49D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-7.31862366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 -0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.703520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963339 7.934013 6.651641 2 9 0 -2.033485 10.791880 2.892936 3 9 0 2.330451 9.570839 -0.073263 4 8 0 1.107545 8.410832 4.416124 5 7 0 1.139974 11.152631 5.064387 6 7 0 2.168747 10.875923 5.890097 7 7 0 2.738491 12.508574 4.434592 8 7 0 -0.478881 7.355800 6.488327 9 7 0 3.706999 4.241660 12.056716 10 6 0 3.100270 11.713547 5.476441 11 6 0 1.500039 12.121421 4.200890 12 6 0 -0.086704 10.387073 5.130332 13 6 0 -0.047046 9.169782 4.171170 14 6 0 -1.327765 8.298324 4.357733 15 6 0 -1.293590 7.068903 3.440056 16 6 0 -1.457883 7.852539 5.790803 17 6 0 -2.195266 7.250153 8.027594 18 6 0 -0.874473 7.014119 7.766722 19 6 0 2.936071 4.713978 11.333920 20 6 0 0.108861 6.431820 8.698279 21 6 0 -0.140692 6.388327 10.075662 22 6 0 0.780899 5.823575 10.943002 23 6 0 1.975852 5.299542 10.436795 24 6 0 2.241257 5.346926 9.064417 25 6 0 1.310542 5.910740 8.204366 26 6 0 0.048640 9.668729 2.734310 27 6 0 1.163746 9.371502 1.952158 28 6 0 1.248249 9.869685 0.660850 29 6 0 0.260985 10.664953 0.101228 30 6 0 -0.856140 10.968318 0.872965 31 6 0 -0.940068 10.468420 2.161391 32 1 0 4.072574 11.757397 5.945521 33 1 0 0.833713 12.504665 3.439978 34 1 0 1.010903 8.011551 5.298139 35 1 0 -2.196963 8.913794 4.110608 36 1 0 -2.752086 7.042127 8.928932 37 1 0 -1.053346 6.815355 10.477750 38 1 0 0.587770 5.792874 12.009302 39 1 0 3.170464 4.940970 8.680803 40 1 0 1.505559 5.945919 7.138813 41 1 0 1.961112 8.762116 2.357488 42 1 0 0.371498 11.034083 -0.911205 43 1 0 -1.661406 11.585866 0.492832 44 1 0 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6.239769 9.565123 5.029756 5.927373 18 C 2.540270 6.274438 8.847243 4.135904 5.337404 19 C 8.191178 11.527688 12.412884 8.053951 9.164565 20 C 3.985440 7.569794 9.577518 4.821899 6.046025 21 C 4.698979 8.635132 10.919506 6.138322 7.032181 22 C 6.073635 9.869568 11.738875 7.028565 7.942662 23 C 6.757473 10.156297 11.350376 6.832464 7.988749 24 C 6.293039 9.274057 10.067105 5.681501 7.135774 25 C 4.977012 7.951059 9.108001 4.543396 6.112772 26 C 5.237055 2.371049 3.619214 2.352038 2.970225 27 C 6.417503 3.622820 2.345904 2.645217 3.585939 28 C 7.574555 4.074608 1.341414 4.031146 4.587899 29 C 7.795012 3.615845 2.347386 4.941260 5.063931 30 C 6.858600 2.344686 3.605920 4.790696 4.646124 31 C 5.538880 1.354749 4.061480 3.675623 3.636222 32 H 8.038716 6.894524 6.636399 4.725458 3.121263 33 H 6.754498 3.384333 4.815643 4.217500 2.135532 34 H 4.199117 4.773210 5.746699 0.972994 3.152409 35 H 2.829161 2.244249 6.199512 3.356498 4.130040 36 H 2.454821 7.142149 10.642654 6.093894 6.854129 37 H 4.420247 8.619909 11.417822 6.630107 7.275103 38 H 6.774908 10.722368 12.778823 8.048616 8.789981 39 H 7.120348 9.737230 9.938560 5.872228 7.469008 40 H 4.915375 7.350894 8.113848 3.694218 5.616649 41 H 6.586025 4.512588 2.588241 2.256094 3.703530 42 H 8.827696 4.507116 2.584710 5.983615 6.025970 43 H 7.277499 2.555260 4.507296 5.756748 5.379084 44 H 4.107086 2.295198 6.117091 3.357882 2.080394 45 H 3.526734 3.831807 6.739160 2.716423 2.043911 46 H 4.207730 4.675079 5.557545 2.569198 5.122014 47 H 3.480720 4.404622 6.602556 3.911527 5.938933 48 H 4.616661 3.535911 4.887655 3.292824 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445118 6.412518 0.000000 9 N 9.187320 11.286126 7.630624 0.000000 10 C 1.319266 1.359560 5.729240 9.974830 0.000000 11 C 2.202693 1.318435 5.644434 11.343514 2.086656 12 C 2.429665 3.600909 3.344633 10.006652 3.469312 13 C 3.282585 4.356161 2.974261 10.028015 4.252067 14 C 4.606273 5.853764 2.479594 10.053841 5.702872 15 C 5.699463 6.843742 3.168283 10.355966 6.710111 16 C 4.722621 6.413075 1.300666 8.886850 5.981886 17 C 6.062978 8.056216 2.307917 7.753811 7.380581 18 C 5.262740 7.371949 1.381134 6.861521 6.567236 19 C 8.257938 10.411315 6.490061 1.157518 9.128580 20 C 5.646155 7.875336 2.466388 5.387253 6.872074 21 C 6.556750 8.807315 3.730864 4.830888 7.746911 22 C 7.279024 9.533141 4.876360 3.507831 8.363883 23 C 7.197617 9.411599 5.083730 2.596176 8.185895 24 C 6.375843 8.542349 4.250996 3.510536 7.358351 25 C 5.544853 7.731860 2.869673 4.834194 6.657122 26 C 3.988880 4.265088 4.440784 11.390519 4.583995 27 C 4.333667 4.299247 5.228586 11.614022 4.653587 28 C 5.404152 4.840009 6.577392 12.945497 5.479027 29 C 6.098776 5.321186 7.231385 14.002407 6.168793 30 C 5.859189 5.289514 6.687668 13.825572 6.115599 31 C 4.871759 4.781367 5.350090 12.581146 5.372544 32 H 2.098721 2.151035 6.354875 9.693639 1.080432 33 H 3.230820 2.148826 6.125859 12.279299 3.148068 34 H 3.145734 4.894231 2.016435 8.195082 4.254647 35 H 5.106461 6.114418 3.321551 10.946517 6.145306 36 H 6.938811 8.956985 3.349986 7.703598 8.245722 37 H 6.922186 9.127461 4.066644 5.637191 8.139896 38 H 8.110582 10.349032 5.836236 3.483979 9.167622 39 H 6.634390 8.688241 4.894494 3.489082 7.492707 40 H 5.128747 7.204261 2.519703 5.651248 6.210645 41 H 4.121968 4.353691 4.999512 10.842401 4.442577 42 H 7.036535 6.029455 8.306984 15.014312 6.979247 43 H 6.656167 5.978960 7.432212 14.713278 6.893927 44 H 3.259956 3.978597 4.038746 10.910559 4.128325 45 H 2.506887 4.192597 2.724893 9.139357 3.744310 46 H 5.565097 6.844489 2.972845 9.620334 6.558383 47 H 6.612046 7.847647 3.467777 10.532190 7.686547 48 H 6.028848 6.828325 4.173121 11.315518 6.889986 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332645 1.550278 0.000000 14 C 4.757850 2.549513 1.560284 0.000000 15 C 5.823329 3.914570 2.549920 1.534528 0.000000 16 C 5.431434 2.956386 2.519683 1.506435 2.483362 17 C 7.213057 4.762397 4.813713 3.913962 4.678822 18 C 6.666182 4.352924 4.273115 3.670948 4.347263 19 C 10.383280 8.933402 8.947523 8.927206 9.260064 20 C 7.384676 5.330339 5.292964 4.938428 5.479202 21 C 8.370980 6.359966 6.527503 6.144261 6.769315 22 C 9.253977 7.440791 7.598704 7.344155 7.883435 23 C 9.254779 7.635159 7.637338 7.540661 7.923020 24 C 8.372400 6.804374 6.617736 6.603147 6.862492 25 C 7.391636 5.607097 5.360138 5.240020 5.551711 26 C 3.205169 2.505047 1.524031 2.531404 3.009777 27 C 3.568185 3.563117 2.535887 3.625760 3.681617 28 C 4.203046 4.693193 3.806573 4.771998 4.693539 29 C 4.523691 5.048761 4.346820 5.122782 5.147432 30 C 4.237489 4.365209 3.842853 4.415303 4.689003 31 C 3.584144 3.090220 2.554047 3.111839 3.649202 32 H 3.129568 4.454426 5.178354 6.606809 7.553479 33 H 1.081597 2.861583 3.525879 4.817423 5.837202 34 H 4.281850 2.622214 1.931533 2.536922 3.106726 35 H 4.895389 2.768317 2.165949 1.093334 2.160867 36 H 8.138438 5.720340 5.872006 4.950008 5.679409 37 H 8.606572 6.502803 6.806536 6.303104 7.046357 38 H 10.092276 8.299506 8.558202 8.276053 8.865649 39 H 8.626634 7.271521 6.969363 7.084831 7.205644 40 H 6.838731 5.127685 4.648740 4.614753 4.772540 41 H 3.859488 3.810866 2.736482 3.877215 3.825181 42 H 5.346908 6.093336 5.429671 6.175239 6.117896 43 H 4.902168 5.042142 4.687621 5.084949 5.405957 44 H 2.748657 1.091606 2.187454 2.818658 4.240886 45 H 3.314487 1.091668 2.179275 2.761074 4.184080 46 H 5.981097 4.192751 2.765394 2.163005 1.091741 47 H 6.787356 4.713555 3.502545 2.171211 1.092239 48 H 5.787578 4.240501 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595350 2.535447 1.474387 4.229740 0.000000 21 C 4.715816 3.026318 2.502250 3.721979 1.400482 22 C 5.972770 4.403668 3.774441 2.455360 2.420821 23 C 6.316135 5.196861 4.265375 1.438659 2.791083 24 C 5.538798 4.937613 3.764482 2.456426 2.420365 25 C 4.154521 3.757122 2.486618 3.724069 1.399826 26 C 3.861387 6.237266 5.764049 10.336349 6.786025 27 C 4.890336 7.259064 6.597025 10.623140 7.434021 28 C 6.140720 8.543340 7.946925 11.972655 8.815747 29 C 6.575367 8.973366 8.566075 12.990133 9.583937 30 C 5.852803 8.173538 7.947320 12.764372 9.096515 31 C 4.503731 6.807723 6.584544 11.501014 7.754050 32 H 6.771839 7.996005 7.091455 8.940706 7.186826 33 H 5.693862 7.604658 7.196159 11.288446 8.065642 34 H 2.522480 4.278921 3.262424 7.142191 3.856187 35 H 2.120273 4.255641 4.327229 9.806259 5.702960 36 H 3.489926 1.079692 2.208381 6.599953 2.934398 37 H 4.817351 2.737937 2.724184 4.589582 2.159709 38 H 6.862699 5.071780 4.650708 2.671082 3.405947 39 H 6.184733 5.877931 4.636271 2.673106 3.405342 40 H 3.772840 4.023316 2.683259 4.600322 2.149140 41 H 4.929960 7.191079 6.352625 9.895165 7.004766 42 H 7.641058 10.040345 9.644634 14.016556 10.657955 43 H 6.484416 8.709538 8.627259 13.634105 9.850249 44 H 3.351596 5.078075 4.946074 9.820973 6.065563 45 H 2.564225 3.917443 3.498392 8.054286 4.423323 46 H 2.756047 4.794583 4.179189 8.561102 5.074710 47 H 2.696662 4.495632 4.398068 9.428290 5.583278 48 H 3.437404 5.712074 5.401927 10.235685 6.524950 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043155 9.094176 9.062683 7.972190 6.755472 27 C 8.751698 9.673140 9.446134 8.242723 7.147624 28 C 10.133494 11.059479 10.815947 9.594861 8.519494 29 C 10.860028 11.885004 11.770826 10.608565 9.453304 30 C 10.304262 11.426019 11.472665 10.406431 9.166409 31 C 8.939902 10.082311 10.183428 9.165277 7.896534 32 H 7.977254 8.427347 8.140741 7.360392 6.849424 33 H 9.076968 10.046647 10.108102 9.211337 8.149025 34 H 5.175495 6.058433 5.889983 4.774814 3.598520 35 H 6.796183 8.068378 8.396180 7.547223 6.170882 36 H 2.926059 4.245389 5.259625 5.274992 4.279016 37 H 1.084880 2.136479 3.387538 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153875 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344020 9.150900 8.790042 7.531594 6.537551 42 H 11.939708 12.955278 12.815460 11.634122 10.498766 43 H 11.007162 12.180924 12.313810 11.297222 10.025333 44 H 7.008882 8.169804 8.492934 7.736997 6.502724 45 H 5.355559 6.449317 6.740514 6.029437 4.845747 46 H 6.432134 7.417502 7.287110 6.130090 4.898550 47 H 6.784382 7.936853 8.077417 7.109326 5.797385 48 H 7.829518 8.930537 8.921480 7.809956 6.527719 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555759 5.486413 6.282358 7.062394 7.116579 33 H 3.026026 3.484141 3.852079 3.854842 3.435917 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739864 4.020294 4.968303 5.018286 4.062167 36 H 7.288104 8.332773 9.610356 10.006589 9.160141 37 H 8.325683 9.172520 10.535550 11.145362 10.466035 38 H 10.066697 10.690392 12.076588 12.870360 12.364792 39 H 8.213299 8.302481 9.607642 10.716257 10.653863 40 H 5.948242 6.225178 7.578005 8.564219 8.370362 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734896 3.973920 4.898682 4.949043 4.018689 45 H 3.456499 4.470855 5.686996 6.109058 5.412057 46 H 3.350402 3.701930 4.812333 5.528522 5.299712 47 H 4.010671 4.736861 5.666159 6.000060 5.444453 48 H 2.669740 3.181404 3.947207 4.292503 3.923327 31 32 33 34 35 31 C 0.000000 32 H 6.411528 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.881014 4.865412 0.000000 35 H 2.792148 7.124611 4.746482 3.537609 0.000000 36 H 7.798878 8.815356 8.533809 5.318132 5.198803 37 H 9.084027 8.440376 9.244430 5.702664 6.800868 38 H 11.008014 9.191780 10.887696 7.081050 8.937799 39 H 9.484298 7.399948 9.494005 5.053175 8.091927 40 H 7.156035 6.464270 7.559756 2.810623 5.629119 41 H 3.371465 5.128739 4.055796 3.180201 4.515088 42 H 3.388367 7.825334 4.616172 6.935453 6.025879 43 H 2.133800 7.914530 3.969318 6.558044 4.529358 44 H 2.787704 5.163010 2.714186 3.617900 2.592945 45 H 4.094695 4.590173 3.807008 2.510077 3.091223 46 H 4.293688 7.291114 6.156120 2.657898 3.062331 47 H 4.447395 8.528197 6.766045 3.933987 2.517888 48 H 3.119823 7.773023 5.643924 3.751419 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309974 0.000000 38 H 4.712107 2.466653 0.000000 39 H 6.289120 4.958116 4.298251 0.000000 40 H 4.746972 4.295628 4.958571 2.481847 0.000000 41 H 8.267798 8.877810 10.191172 7.486521 5.567725 42 H 11.068911 12.228498 13.944768 11.703284 9.590532 43 H 9.643803 11.082694 13.086123 11.599331 9.274036 44 H 5.965971 7.004289 8.971515 8.267264 6.075426 45 H 4.824967 5.459877 7.269891 6.604396 4.538232 46 H 5.807198 6.867852 8.445875 6.358116 4.011329 47 H 5.388604 6.974399 8.872172 7.525458 5.128680 48 H 6.710529 8.108408 9.923095 8.076553 5.683607 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945766 4.491576 0.000000 45 H 4.550926 7.164020 6.059300 1.779292 0.000000 46 H 3.530804 6.493108 6.136220 4.755737 4.369444 47 H 4.902375 6.922410 6.029087 4.927149 4.844577 48 H 3.520051 5.196634 4.635357 4.446890 4.747881 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367502 0.0722976 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218359128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000023 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3125. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2399 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3125. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3496 3418. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000163 -0.000004203 -0.000002065 2 9 -0.000001175 -0.000001878 -0.000000501 3 9 0.000001921 0.000004339 0.000001533 4 8 0.000000725 0.000001339 0.000000612 5 7 -0.000002766 0.000000881 0.000001812 6 7 -0.000003214 0.000002404 0.000001882 7 7 -0.000003844 0.000003515 0.000002870 8 7 0.000000709 -0.000001188 -0.000000935 9 7 0.000001166 0.000001525 0.000000358 10 6 -0.000003894 0.000002845 0.000002771 11 6 -0.000003435 0.000001532 0.000001731 12 6 -0.000001943 -0.000000202 0.000000488 13 6 0.000000163 -0.000000084 -0.000000107 14 6 0.000000794 -0.000001534 -0.000001078 15 6 0.000002898 -0.000001236 -0.000001571 16 6 0.000000870 -0.000002393 -0.000001052 17 6 -0.000000066 -0.000004000 -0.000001900 18 6 0.000000543 -0.000002146 -0.000001572 19 6 0.000001137 0.000000964 0.000000151 20 6 0.000000583 -0.000001441 -0.000000862 21 6 -0.000000162 -0.000002291 -0.000000888 22 6 -0.000000171 -0.000001477 -0.000000722 23 6 0.000000940 0.000000075 -0.000000213 24 6 0.000001708 0.000000999 -0.000000135 25 6 0.000001591 0.000000162 -0.000000459 26 6 0.000000262 0.000000687 0.000000167 27 6 0.000000848 0.000002313 0.000000930 28 6 0.000001422 0.000002736 0.000001005 29 6 0.000000524 0.000001869 0.000000697 30 6 -0.000000346 0.000000326 0.000000234 31 6 -0.000000198 -0.000000403 0.000000091 32 1 -0.000004093 0.000004256 0.000003336 33 1 -0.000003570 0.000001352 0.000001605 34 1 0.000000701 0.000000890 0.000000146 35 1 0.000000298 -0.000002485 -0.000001312 36 1 -0.000000318 -0.000004921 -0.000002307 37 1 -0.000000922 -0.000003532 -0.000001436 38 1 -0.000000624 -0.000002153 -0.000000864 39 1 0.000002371 0.000002212 0.000000331 40 1 0.000002081 0.000000810 -0.000000198 41 1 0.000001481 0.000003070 0.000000987 42 1 0.000000740 0.000002372 0.000000858 43 1 -0.000000749 -0.000000516 -0.000000070 44 1 -0.000002645 -0.000001291 0.000000217 45 1 -0.000002190 -0.000000879 0.000000123 46 1 0.000003391 -0.000000181 -0.000001161 47 1 0.000003510 -0.000002264 -0.000002211 48 1 0.000003114 -0.000000777 -0.000001315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004921 RMS 0.000001857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000515 RMS 0.000000139 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= 1.14D-11 DEPred=-1.70D-11 R=-6.67D-01 Trust test=-6.67D-01 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-4.42426067D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616925D-03 Quartic linear search produced a step of -0.53113. Iteration 1 RMS(Cart)= 0.00001393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 -0.00000 0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 0.00000 2.58296 R30 2.04032 0.00000 -0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 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0.00387 -0.00000 0.00000 -0.00000 0.00000 0.00387 D101 -3.10763 -0.00000 -0.00000 -0.00000 -0.00000 -3.10764 D102 0.02451 -0.00000 -0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 -0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 -0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 -0.00000 -0.00000 0.00000 -0.00000 -3.12983 D108 -0.00121 0.00000 -0.00000 0.00000 0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 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=-4.172386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963343 7.934003 6.651640 2 9 0 -2.033482 10.791885 2.892938 3 9 0 2.330444 9.570824 -0.073267 4 8 0 1.107545 8.410836 4.416128 5 7 0 1.139981 11.152636 5.064382 6 7 0 2.168752 10.875930 5.890094 7 7 0 2.738500 12.508574 4.434582 8 7 0 -0.478879 7.355811 6.488333 9 7 0 3.706997 4.241654 12.056716 10 6 0 3.100277 11.713550 5.476435 11 6 0 1.500047 12.121421 4.200880 12 6 0 -0.086699 10.387081 5.130331 13 6 0 -0.047045 9.169787 4.171172 14 6 0 -1.327765 8.298332 4.357738 15 6 0 -1.293596 7.068911 3.440061 16 6 0 -1.457882 7.852546 5.790808 17 6 0 -2.195270 7.250139 8.027591 18 6 0 -0.874474 7.014119 7.766724 19 6 0 2.936070 4.713975 11.333921 20 6 0 0.108861 6.431820 8.698282 21 6 0 -0.140703 6.388305 10.075662 22 6 0 0.780887 5.823552 10.943001 23 6 0 1.975851 5.299540 10.436796 24 6 0 2.241267 5.346946 9.064422 25 6 0 1.310551 5.910760 8.204371 26 6 0 0.048641 9.668730 2.734311 27 6 0 1.163745 9.371498 1.952157 28 6 0 1.248245 9.869675 0.660847 29 6 0 0.260981 10.664943 0.101225 30 6 0 -0.856142 10.968313 0.872963 31 6 0 -0.940067 10.468420 2.161392 32 1 0 4.072581 11.757401 5.945516 33 1 0 0.833723 12.504663 3.439966 34 1 0 1.010904 8.011559 5.298145 35 1 0 -2.196962 8.913805 4.110615 36 1 0 -2.752093 7.042102 8.928926 37 1 0 -1.053366 6.815316 10.477749 38 1 0 0.587750 5.792834 12.009299 39 1 0 3.170482 4.941007 8.680809 40 1 0 1.505577 5.945955 7.138820 41 1 0 1.961110 8.762112 2.357488 42 1 0 0.371492 11.034069 -0.911210 43 1 0 -1.661408 11.585861 0.492830 44 1 0 -0.929923 11.037465 4.890380 45 1 0 -0.180546 10.044673 6.162653 46 1 0 -0.400347 6.477145 3.649387 47 1 0 -2.176660 6.447441 3.604255 48 1 0 -1.273971 7.375084 2.391698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812481 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668728 4.225583 4.795386 0.000000 5 N 5.451261 3.862147 5.505886 2.817579 0.000000 6 N 5.964334 5.162245 6.106646 3.061931 1.347863 7 N 7.638918 5.300519 5.396072 4.410421 2.188717 8 N 2.556078 5.210591 7.473498 2.814934 4.366259 9 N 9.345679 12.642526 13.320340 9.083932 10.160904 10 C 7.241103 5.820602 5.998593 4.000394 2.080186 11 C 6.592613 3.995524 5.046131 3.737490 1.346784 12 C 4.075175 2.993285 5.795368 2.416992 1.447469 13 C 4.023019 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976824 5.885197 2.438607 3.838771 15 C 3.721650 3.835011 5.633534 2.918724 5.023696 16 C 1.736111 4.167575 7.189665 2.963587 4.262297 17 C 1.717803 6.239776 9.565123 5.029759 5.927393 18 C 2.540270 6.274441 8.847243 4.135905 5.337415 19 C 8.191179 11.527689 12.412885 8.053952 9.164573 20 C 3.985440 7.569796 9.577518 4.821899 6.046035 21 C 4.698979 8.635140 10.919513 6.138328 7.032206 22 C 6.073635 9.869576 11.738882 7.028571 7.942685 23 C 6.757473 10.156299 11.350376 6.832464 7.988757 24 C 6.293039 9.274052 10.067098 5.681494 7.135767 25 C 4.977013 7.951054 9.107993 4.543388 6.112764 26 C 5.237060 2.371049 3.619214 2.352039 2.970224 27 C 6.417506 3.622820 2.345904 2.645219 3.585939 28 C 7.574556 4.074608 1.341414 4.031147 4.587901 29 C 7.795014 3.615845 2.347386 4.941261 5.063933 30 C 6.858603 2.344686 3.605920 4.790697 4.646125 31 C 5.538885 1.354749 4.061480 3.675623 3.636221 32 H 8.038732 6.894524 6.636408 4.725458 3.121263 33 H 6.754516 3.384333 4.815640 4.217498 2.135532 34 H 4.199119 4.773209 5.746701 0.972994 3.152407 35 H 2.829163 2.244248 6.199512 3.356499 4.130039 36 H 2.454820 7.142158 10.642654 6.093897 6.854154 37 H 4.420247 8.619924 11.417834 6.630118 7.275139 38 H 6.774908 10.722379 12.778834 8.048625 8.790012 39 H 7.120348 9.737220 9.938547 5.872216 7.468990 40 H 4.915376 7.350883 8.113832 3.694200 5.616625 41 H 6.586027 4.512588 2.588241 2.256096 3.703530 42 H 8.827697 4.507116 2.584710 5.983616 6.025972 43 H 7.277503 2.555261 4.507296 5.756749 5.379085 44 H 4.107105 2.295196 6.117092 3.357882 2.080395 45 H 3.526754 3.831805 6.739162 2.716422 2.043911 46 H 4.207721 4.675075 5.557537 2.569201 5.122015 47 H 3.480704 4.404618 6.602550 3.911529 5.938934 48 H 4.616652 3.535905 4.887651 3.292828 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445118 6.412518 0.000000 9 N 9.187331 11.286137 7.630624 0.000000 10 C 1.319266 1.359560 5.729240 9.974841 0.000000 11 C 2.202693 1.318435 5.644433 11.343523 2.086656 12 C 2.429665 3.600909 3.344633 10.006659 3.469312 13 C 3.282586 4.356162 2.974260 10.028017 4.252067 14 C 4.606273 5.853764 2.479594 10.053842 5.702873 15 C 5.699465 6.843742 3.168286 10.355967 6.710113 16 C 4.722624 6.413078 1.300666 8.886851 5.981889 17 C 6.062998 8.056236 2.307917 7.753811 7.380600 18 C 5.262751 7.371960 1.381134 6.861521 6.567246 19 C 8.257949 10.411325 6.490061 1.157518 9.128590 20 C 5.646165 7.875346 2.466388 5.387253 6.872084 21 C 6.556778 8.807342 3.730866 4.830889 7.746940 22 C 7.279049 9.533168 4.876361 3.507831 8.363910 23 C 7.197627 9.411609 5.083731 2.596176 8.185905 24 C 6.375835 8.542340 4.250996 3.510536 7.358342 25 C 5.544844 7.731849 2.869673 4.834194 6.657111 26 C 3.988881 4.265089 4.440783 11.390521 4.583996 27 C 4.333671 4.299249 5.228584 11.614023 4.653590 28 C 5.404156 4.840013 6.577390 12.945498 5.479031 29 C 6.098780 5.321190 7.231383 14.002409 6.168797 30 C 5.859191 5.289517 6.687666 13.825574 6.115601 31 C 4.871760 4.781368 5.350089 12.581147 5.372545 32 H 2.098721 2.151035 6.354874 9.693651 1.080432 33 H 3.230820 2.148826 6.125858 12.279308 3.148068 34 H 3.145733 4.894229 2.016434 8.195083 4.254646 35 H 5.106460 6.114418 3.321550 10.946518 6.145306 36 H 6.938836 8.957011 3.349986 7.703598 8.245748 37 H 6.922225 9.127502 4.066646 5.637191 8.139938 38 H 8.110617 10.349069 5.836237 3.483979 9.167660 39 H 6.634370 8.688218 4.894494 3.489082 7.492682 40 H 5.128720 7.204232 2.519701 5.651248 6.210615 41 H 4.121972 4.353693 4.999511 10.842403 4.442581 42 H 7.036540 6.029461 8.306982 15.014314 6.979253 43 H 6.656169 5.978963 7.432210 14.713280 6.893930 44 H 3.259955 3.978598 4.038746 10.910566 4.128325 45 H 2.506886 4.192597 2.724894 9.139366 3.744309 46 H 5.565101 6.844489 2.972850 9.620337 6.558385 47 H 6.612048 7.847648 3.467781 10.532190 7.686548 48 H 6.028850 6.828325 4.173124 11.315521 6.889988 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332644 1.550278 0.000000 14 C 4.757850 2.549513 1.560284 0.000000 15 C 5.823328 3.914571 2.549920 1.534528 0.000000 16 C 5.431437 2.956390 2.519684 1.506435 2.483362 17 C 7.213077 4.762415 4.813719 3.913962 4.678813 18 C 6.666193 4.352934 4.273118 3.670948 4.347261 19 C 10.383289 8.933409 8.947525 8.927207 9.260066 20 C 7.384685 5.330348 5.292966 4.938429 5.479202 21 C 8.371005 6.359986 6.527512 6.144263 6.769312 22 C 9.254001 7.440809 7.598712 7.344157 7.883433 23 C 9.254788 7.635166 7.637340 7.540662 7.923021 24 C 8.372392 6.804370 6.617732 6.603146 6.862496 25 C 7.391627 5.607092 5.360132 5.240019 5.551715 26 C 3.205168 2.505046 1.524031 2.531403 3.009774 27 C 3.568183 3.563117 2.535887 3.625759 3.681614 28 C 4.203046 4.693194 3.806574 4.771997 4.693534 29 C 4.523692 5.048762 4.346820 5.122780 5.147425 30 C 4.237490 4.365209 3.842853 4.415301 4.688997 31 C 3.584144 3.090219 2.554047 3.111837 3.649197 32 H 3.129567 4.454426 5.178354 6.606809 7.553482 33 H 1.081597 2.861584 3.525877 4.817422 5.837198 34 H 4.281848 2.622213 1.931532 2.536923 3.106731 35 H 4.895388 2.768316 2.165950 1.093334 2.160867 36 H 8.138464 5.720361 5.872014 4.950008 5.679398 37 H 8.606610 6.502832 6.806550 6.303107 7.046351 38 H 10.092309 8.299530 8.558213 8.276056 8.865646 39 H 8.626613 7.271509 6.969353 7.084829 7.205651 40 H 6.838705 5.127667 4.648726 4.614750 4.772548 41 H 3.859486 3.810867 2.736482 3.877215 3.825180 42 H 5.346910 6.093337 5.429672 6.175237 6.117888 43 H 4.902169 5.042142 4.687620 5.084946 5.405950 44 H 2.748659 1.091606 2.187454 2.818658 4.240884 45 H 3.314488 1.091668 2.179275 2.761074 4.184082 46 H 5.981095 4.192752 2.765394 2.163005 1.091741 47 H 6.787355 4.713556 3.502545 2.171211 1.092239 48 H 5.787576 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595350 2.535447 1.474387 4.229740 0.000000 21 C 4.715817 3.026317 2.502250 3.721979 1.400483 22 C 5.972771 4.403667 3.774441 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538797 4.937613 3.764482 2.456426 2.420365 25 C 4.154520 3.757123 2.486618 3.724069 1.399826 26 C 3.861387 6.237270 5.764051 10.336350 6.786027 27 C 4.890335 7.259066 6.597026 10.623142 7.434022 28 C 6.140720 8.543342 7.946925 11.972657 8.815747 29 C 6.575365 8.973369 8.566076 12.990134 9.583938 30 C 5.852802 8.173542 7.947322 12.764374 9.096516 31 C 4.503731 6.807728 6.584546 11.501016 7.754052 32 H 6.771842 7.996024 7.091465 8.940717 7.186836 33 H 5.693865 7.604678 7.196168 11.288454 8.065651 34 H 2.522480 4.278924 3.262425 7.142192 3.856188 35 H 2.120274 4.255642 4.327230 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817353 2.737935 2.724185 4.589582 2.159709 38 H 6.862700 5.071779 4.650708 2.671082 3.405947 39 H 6.184732 5.877932 4.636271 2.673106 3.405342 40 H 3.772839 4.023317 2.683259 4.600322 2.149140 41 H 4.929960 7.191080 6.352625 9.895166 7.004767 42 H 7.641057 10.040347 9.644634 14.016557 10.657955 43 H 6.484415 8.709542 8.627261 13.634107 9.850250 44 H 3.351600 5.078094 4.946084 9.820980 6.065571 45 H 2.564230 3.917464 3.498405 8.054294 4.423333 46 H 2.756047 4.794575 4.179187 8.561104 5.074711 47 H 2.696660 4.495618 4.398063 9.428290 5.583275 48 H 3.437404 5.712066 5.401925 10.235687 6.524950 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043163 9.094184 9.062684 7.972185 6.755465 27 C 8.751705 9.673147 9.446134 8.242716 7.147617 28 C 10.133501 11.059486 10.815948 9.594855 8.519486 29 C 10.860036 11.885011 11.770827 10.608559 9.453298 30 C 10.304270 11.426027 11.472667 10.406426 9.166403 31 C 8.939910 10.082319 10.183429 9.165272 7.896528 32 H 7.977284 8.427376 8.140752 7.360381 6.849412 33 H 9.076992 10.046669 10.108110 9.211329 8.149016 34 H 5.175501 6.058439 5.889983 4.774808 3.598512 35 H 6.796185 8.068380 8.396181 7.547222 6.170880 36 H 2.926057 4.245387 5.259625 5.274993 4.279018 37 H 1.084880 2.136478 3.387538 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344027 9.150907 8.790043 7.531587 6.537543 42 H 11.939716 12.955285 12.815461 11.634116 10.498759 43 H 11.007170 12.180932 12.313812 11.297217 10.025327 44 H 7.008902 8.169822 8.492941 7.736994 6.502720 45 H 5.355581 6.449337 6.740522 6.029434 4.845742 46 H 6.432132 7.417500 7.287112 6.130096 4.898555 47 H 6.784374 7.936846 8.077416 7.109331 5.797390 48 H 7.829516 8.930537 8.921482 7.809961 6.527723 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555761 5.486417 6.282365 7.062400 7.116583 33 H 3.026023 3.484137 3.852076 3.854840 3.435916 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739864 4.020295 4.968303 5.018284 4.062165 36 H 7.288109 8.332776 9.610359 10.006593 9.160147 37 H 8.325696 9.172532 10.535563 11.145375 10.466049 38 H 10.066709 10.690403 12.076600 12.870372 12.364804 39 H 8.213288 8.302469 9.607630 10.716245 10.653852 40 H 5.948228 6.225163 7.577990 8.564205 8.370349 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734896 3.973920 4.898683 4.949043 4.018689 45 H 3.456499 4.470856 5.686997 6.109058 5.412056 46 H 3.350398 3.701925 4.812327 5.528514 5.299704 47 H 4.010669 4.736859 5.666154 6.000053 5.444447 48 H 2.669737 3.181402 3.947202 4.292496 3.923319 31 32 33 34 35 31 C 0.000000 32 H 6.411529 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436404 4.881013 4.865409 0.000000 35 H 2.792147 7.124610 4.746481 3.537609 0.000000 36 H 7.798885 8.815382 8.533834 5.318135 5.198804 37 H 9.084041 8.440418 9.244466 5.702674 6.800872 38 H 11.008025 9.191821 10.887728 7.081058 8.937802 39 H 9.484288 7.399921 9.493986 5.053165 8.091925 40 H 7.156022 6.464239 7.559732 2.810605 5.629116 41 H 3.371464 5.128744 4.055792 3.180203 4.515089 42 H 3.388367 7.825341 4.616172 6.935453 6.025878 43 H 2.133801 7.914533 3.969318 6.558044 4.529356 44 H 2.787703 5.163009 2.714188 3.617899 2.592943 45 H 4.094694 4.590172 3.807008 2.510075 3.091222 46 H 4.293682 7.291117 6.156115 2.657905 3.062331 47 H 4.447391 8.528199 6.766042 3.933992 2.517888 48 H 3.119817 7.773026 5.643918 3.751425 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309970 0.000000 38 H 4.712104 2.466653 0.000000 39 H 6.289122 4.958116 4.298251 0.000000 40 H 4.746975 4.295629 4.958571 2.481846 0.000000 41 H 8.267800 8.877822 10.191182 7.486509 5.567709 42 H 11.068914 12.228511 13.944780 11.703272 9.590518 43 H 9.643809 11.082708 13.086136 11.599321 9.274023 44 H 5.965994 7.004318 8.971539 8.267253 6.075410 45 H 4.824992 5.459910 7.269917 6.604385 4.538215 46 H 5.807187 6.867847 8.445872 6.358124 4.011340 47 H 5.388586 6.974385 8.872161 7.525468 5.128694 48 H 6.710519 8.108405 9.923093 8.076559 5.683613 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945766 4.491576 0.000000 45 H 4.550927 7.164020 6.059299 1.779292 0.000000 46 H 3.530801 6.493099 6.136213 4.755737 4.369447 47 H 4.902373 6.922402 6.029080 4.927148 4.844579 48 H 3.520052 5.196626 4.635348 4.446888 4.747881 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722976 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1212986951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000011 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000011 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1282 695. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3090 1477. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000138 -0.000004332 -0.000002124 2 9 -0.000001183 -0.000001853 -0.000000554 3 9 0.000001968 0.000004362 0.000001525 4 8 0.000000785 0.000001286 0.000000463 5 7 -0.000002898 0.000001236 0.000001460 6 7 -0.000002916 0.000002016 0.000001937 7 7 -0.000004128 0.000003206 0.000002815 8 7 0.000000701 -0.000001435 -0.000000799 9 7 0.000001249 0.000001597 0.000000440 10 6 -0.000003760 0.000003116 0.000002862 11 6 -0.000003515 0.000001777 0.000001918 12 6 -0.000002009 -0.000000461 0.000000345 13 6 -0.000000062 0.000000086 -0.000000014 14 6 0.000000965 -0.000001560 -0.000001075 15 6 0.000002867 -0.000001171 -0.000001469 16 6 0.000000757 -0.000002303 -0.000001199 17 6 0.000000055 -0.000003858 -0.000001823 18 6 0.000000536 -0.000002224 -0.000001496 19 6 0.000000806 0.000001040 -0.000000157 20 6 0.000000564 -0.000001447 -0.000000847 21 6 -0.000000165 -0.000002292 -0.000001073 22 6 0.000000192 -0.000001503 -0.000000778 23 6 0.000001034 0.000000055 -0.000000100 24 6 0.000001597 0.000000896 0.000000126 25 6 0.000001494 0.000000173 -0.000000387 26 6 0.000000206 0.000000640 0.000000233 27 6 0.000001057 0.000002191 0.000000755 28 6 0.000001160 0.000002825 0.000001040 29 6 0.000000609 0.000001880 0.000000732 30 6 -0.000000186 0.000000270 0.000000221 31 6 -0.000000416 -0.000000237 -0.000000042 32 1 -0.000004060 0.000004210 0.000003318 33 1 -0.000003497 0.000001350 0.000001752 34 1 0.000000675 0.000000851 0.000000149 35 1 0.000000312 -0.000002444 -0.000001294 36 1 -0.000000276 -0.000004851 -0.000002305 37 1 -0.000000896 -0.000003442 -0.000001425 38 1 -0.000000583 -0.000002051 -0.000000881 39 1 0.000002298 0.000002167 0.000000330 40 1 0.000002035 0.000000740 -0.000000242 41 1 0.000001503 0.000003033 0.000001022 42 1 0.000000739 0.000002370 0.000000950 43 1 -0.000000716 -0.000000526 -0.000000033 44 1 -0.000002614 -0.000001212 0.000000196 45 1 -0.000002213 -0.000000947 0.000000266 46 1 0.000003437 -0.000000192 -0.000001166 47 1 0.000003503 -0.000002267 -0.000002208 48 1 0.000003127 -0.000000767 -0.000001363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004851 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000073 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= 2.91D-11 DEPred=-4.17D-11 R=-6.98D-01 Trust test=-6.98D-01 RLast= 3.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-9.94751412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85650 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92530 A27 1.93659 0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 -0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000028 0.000004 NO Predicted change in Energy=-1.412628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963351 7.933986 6.651627 2 9 0 -2.033486 10.791889 2.892946 3 9 0 2.330438 9.570848 -0.073271 4 8 0 1.107537 8.410819 4.416113 5 7 0 1.139984 11.152605 5.064400 6 7 0 2.168746 10.875883 5.890117 7 7 0 2.738522 12.508530 4.434619 8 7 0 -0.478886 7.355795 6.488318 9 7 0 3.707021 4.241728 12.056727 10 6 0 3.100284 11.713495 5.476469 11 6 0 1.500066 12.121392 4.200907 12 6 0 -0.086703 10.387061 5.130334 13 6 0 -0.047052 9.169775 4.171165 14 6 0 -1.327774 8.298320 4.357725 15 6 0 -1.293604 7.068904 3.440041 16 6 0 -1.457890 7.852527 5.790793 17 6 0 -2.195274 7.250132 8.027581 18 6 0 -0.874478 7.014110 7.766712 19 6 0 2.936088 4.714032 11.333926 20 6 0 0.108860 6.431824 8.698273 21 6 0 -0.140697 6.388330 10.075655 22 6 0 0.780899 5.823593 10.942999 23 6 0 1.975862 5.299577 10.436797 24 6 0 2.241270 5.346961 9.064420 25 6 0 1.310549 5.910759 8.204365 26 6 0 0.048634 9.668730 2.734308 27 6 0 1.163737 9.371502 1.952151 28 6 0 1.248239 9.869694 0.660846 29 6 0 0.260979 10.664973 0.101233 30 6 0 -0.856144 10.968337 0.872974 31 6 0 -0.940071 10.468430 2.161397 32 1 0 4.072585 11.757332 5.945556 33 1 0 0.833751 12.504646 3.439990 34 1 0 1.010897 8.011539 5.298129 35 1 0 -2.196970 8.913794 4.110605 36 1 0 -2.752094 7.042101 8.928919 37 1 0 -1.053359 6.815346 10.477740 38 1 0 0.587768 5.792893 12.009299 39 1 0 3.170485 4.941018 8.680809 40 1 0 1.505570 5.945938 7.138812 41 1 0 1.961100 8.762109 2.357475 42 1 0 0.371492 11.034110 -0.911198 43 1 0 -1.661407 11.585892 0.492847 44 1 0 -0.929920 11.037454 4.890382 45 1 0 -0.180560 10.044644 6.162652 46 1 0 -0.400357 6.477134 3.649366 47 1 0 -2.176670 6.447435 3.604228 48 1 0 -1.273975 7.375083 2.391680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812478 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668727 4.225583 4.795386 0.000000 5 N 5.451252 3.862154 5.505888 2.817573 0.000000 6 N 5.964316 5.162251 6.106656 3.061926 1.347864 7 N 7.638909 5.300534 5.396070 4.410406 2.188717 8 N 2.556079 5.210588 7.473500 2.814933 4.366240 9 N 9.345679 12.642504 13.320335 9.083920 10.160833 10 C 7.241087 5.820613 5.998601 4.000383 2.080186 11 C 6.592609 3.995538 5.046126 3.737478 1.346784 12 C 4.075170 2.993284 5.795367 2.416992 1.447469 13 C 4.023017 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976827 5.885199 2.438607 3.838771 15 C 3.721654 3.835018 5.633539 2.918721 5.023695 16 C 1.736111 4.167575 7.189666 2.963587 4.262289 17 C 1.717803 6.239768 9.565124 5.029757 5.927368 18 C 2.540270 6.274433 8.847244 4.135903 5.337386 19 C 8.191178 11.527669 12.412881 8.053941 9.164507 20 C 3.985440 7.569785 9.577519 4.821895 6.045993 21 C 4.698978 8.635120 10.919507 6.138319 7.032151 22 C 6.073635 9.869553 11.738875 7.028561 7.942622 23 C 6.757473 10.156282 11.350375 6.832456 7.988697 24 C 6.293040 9.274043 10.067103 5.681491 7.135720 25 C 4.977014 7.951049 9.108001 4.543387 6.112727 26 C 5.237058 2.371049 3.619214 2.352039 2.970229 27 C 6.417506 3.622820 2.345904 2.645218 3.585943 28 C 7.574557 4.074608 1.341414 4.031147 4.587904 29 C 7.795015 3.615845 2.347386 4.941261 5.063937 30 C 6.858603 2.344686 3.605920 4.790696 4.646130 31 C 5.538884 1.354749 4.061480 3.675623 3.636228 32 H 8.038713 6.894534 6.636420 4.725448 3.121263 33 H 6.754519 3.384352 4.815625 4.217486 2.135532 34 H 4.199121 4.773209 5.746701 0.972993 3.152395 35 H 2.829162 2.244251 6.199512 3.356498 4.130044 36 H 2.454821 7.142148 10.642655 6.093895 6.854124 37 H 4.420245 8.619898 11.417824 6.630107 7.275082 38 H 6.774907 10.722352 12.778823 8.048613 8.789942 39 H 7.120349 9.737215 9.938557 5.872215 7.468947 40 H 4.915377 7.350887 8.113847 3.694206 5.616602 41 H 6.586027 4.512588 2.588242 2.256095 3.703532 42 H 8.827699 4.507116 2.584710 5.983616 6.025976 43 H 7.277503 2.555261 4.507296 5.756748 5.379091 44 H 4.107108 2.295193 6.117084 3.357882 2.080395 45 H 3.526740 3.831799 6.739164 2.716427 2.043911 46 H 4.207722 4.675082 5.557547 2.569199 5.122011 47 H 3.480710 4.404623 6.602554 3.911528 5.938932 48 H 4.616656 3.535915 4.887653 3.292822 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445089 6.412493 0.000000 9 N 9.187240 11.286032 7.630623 0.000000 10 C 1.319265 1.359560 5.729210 9.974729 0.000000 11 C 2.202693 1.318435 5.644415 11.343441 2.086656 12 C 2.429664 3.600909 3.344623 10.006616 3.469312 13 C 3.282585 4.356158 2.974257 10.028000 4.252065 14 C 4.606268 5.853763 2.479595 10.053841 5.702868 15 C 5.699458 6.843738 3.168290 10.355985 6.710106 16 C 4.722609 6.413068 1.300666 8.886849 5.981874 17 C 6.062961 8.056207 2.307918 7.753811 7.380564 18 C 5.262710 7.371924 1.381134 6.861520 6.567204 19 C 8.257862 10.411228 6.490060 1.157518 9.128486 20 C 5.646108 7.875292 2.466388 5.387252 6.872023 21 C 6.556706 8.807272 3.730864 4.830887 7.746861 22 C 7.278967 9.533083 4.876360 3.507830 8.363817 23 C 7.197548 9.411525 5.083730 2.596175 8.185813 24 C 6.375770 8.542271 4.250996 3.510536 7.358265 25 C 5.544791 7.731796 2.869674 4.834194 6.657050 26 C 3.988887 4.265093 4.440782 11.390507 4.584002 27 C 4.333679 4.299248 5.228585 11.614014 4.653597 28 C 5.404166 4.840016 6.577391 12.945489 5.479041 29 C 6.098789 5.321198 7.231384 14.002396 6.168810 30 C 5.859200 5.289530 6.687665 13.825558 6.115614 31 C 4.871767 4.781380 5.350087 12.581130 5.372556 32 H 2.098721 2.151035 6.354841 9.693521 1.080432 33 H 3.230820 2.148826 6.125846 12.279236 3.148068 34 H 3.145716 4.894207 2.016433 8.195071 4.254624 35 H 5.106460 6.114425 3.321550 10.946513 6.145308 36 H 6.938795 8.956977 3.349986 7.703598 8.245706 37 H 6.922153 9.127432 4.066644 5.637190 8.139860 38 H 8.110528 10.348976 5.836235 3.483977 9.167559 39 H 6.634309 8.688150 4.894494 3.489082 7.492608 40 H 5.128683 7.204196 2.519704 5.651248 6.210572 41 H 4.121979 4.353685 4.999512 10.842397 4.442583 42 H 7.036550 6.029469 8.306984 15.014302 6.979266 43 H 6.656178 5.978979 7.432210 14.713261 6.893944 44 H 3.259955 3.978599 4.038743 10.910527 4.128325 45 H 2.506885 4.192597 2.724879 9.139324 3.744309 46 H 5.565091 6.844480 2.972854 9.620359 6.558374 47 H 6.612040 7.847645 3.467789 10.532221 7.686541 48 H 6.028846 6.828324 4.173126 11.315536 6.889984 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332642 1.550278 0.000000 14 C 4.757852 2.549513 1.560284 0.000000 15 C 5.823328 3.914571 2.549920 1.534528 0.000000 16 C 5.431432 2.956386 2.519683 1.506435 2.483363 17 C 7.213055 4.762398 4.813713 3.913962 4.678822 18 C 6.666165 4.352916 4.273112 3.670948 4.347269 19 C 10.383213 8.933369 8.947509 8.927206 9.260082 20 C 7.384643 5.330322 5.292957 4.938429 5.479213 21 C 8.370949 6.359950 6.527497 6.144260 6.769324 22 C 9.253933 7.440769 7.598696 7.344155 7.883447 23 C 9.254722 7.635131 7.637327 7.540662 7.923037 24 C 8.372339 6.804345 6.617724 6.603149 6.862511 25 C 7.391587 5.607073 5.360128 5.240022 5.551729 26 C 3.205171 2.505046 1.524031 2.531404 3.009778 27 C 3.568181 3.563117 2.535887 3.625759 3.681617 28 C 4.203045 4.693192 3.806573 4.771999 4.693540 29 C 4.523695 5.048759 4.346820 5.122783 5.147434 30 C 4.237499 4.365207 3.842853 4.415305 4.689007 31 C 3.584153 3.090217 2.554047 3.111840 3.649205 32 H 3.129568 4.454426 5.178352 6.606803 7.553472 33 H 1.081597 2.861584 3.525875 4.817427 5.837203 34 H 4.281831 2.622210 1.931532 2.536924 3.106731 35 H 4.895397 2.768318 2.165950 1.093334 2.160867 36 H 8.138437 5.720342 5.872007 4.950008 5.679409 37 H 8.606552 6.502793 6.806532 6.303102 7.046362 38 H 10.092234 8.299485 8.558193 8.276052 8.865660 39 H 8.626563 7.271487 6.969349 7.084833 7.205667 40 H 6.838680 5.127659 4.648730 4.614757 4.772560 41 H 3.859479 3.810867 2.736482 3.877214 3.825179 42 H 5.346913 6.093334 5.429671 6.175241 6.117899 43 H 4.902181 5.042139 4.687620 5.084951 5.405961 44 H 2.748660 1.091606 2.187454 2.818664 4.240890 45 H 3.314488 1.091668 2.179275 2.761070 4.184078 46 H 5.981091 4.192752 2.765395 2.163005 1.091741 47 H 6.787356 4.713556 3.502545 2.171211 1.092239 48 H 5.787578 4.240501 2.809417 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224312 1.366844 0.000000 19 C 7.738444 6.610189 5.704015 0.000000 20 C 3.595350 2.535447 1.474387 4.229739 0.000000 21 C 4.715815 3.026317 2.502250 3.721979 1.400482 22 C 5.972769 4.403667 3.774441 2.455359 2.420821 23 C 6.316135 5.196861 4.265374 1.438658 2.791083 24 C 5.538798 4.937613 3.764482 2.456426 2.420365 25 C 4.154522 3.757123 2.486618 3.724068 1.399826 26 C 3.861387 6.237266 5.764047 10.336337 6.786021 27 C 4.890336 7.259065 6.597024 10.623133 7.434019 28 C 6.140721 8.543341 7.946925 11.972649 8.815746 29 C 6.575367 8.973367 8.566074 12.990123 9.583934 30 C 5.852804 8.173538 7.947318 12.764359 9.096510 31 C 4.503732 6.807723 6.584541 11.501000 7.754044 32 H 6.771825 7.995983 7.091417 8.940595 7.186766 33 H 5.693865 7.604663 7.196148 11.288388 8.065617 34 H 2.522481 4.278923 3.262423 7.142181 3.856183 35 H 2.120274 4.255641 4.327228 9.806256 5.702958 36 H 3.489926 1.079692 2.208382 6.599953 2.934398 37 H 4.817350 2.737935 2.724184 4.589581 2.159709 38 H 6.862697 5.071779 4.650707 2.671082 3.405947 39 H 6.184734 5.877932 4.636271 2.673105 3.405342 40 H 3.772841 4.023317 2.683259 4.600321 2.149140 41 H 4.929960 7.191080 6.352625 9.895161 7.004766 42 H 7.641059 10.040346 9.644633 14.016547 10.657952 43 H 6.484417 8.709538 8.627256 13.634090 9.850243 44 H 3.351604 5.078085 4.946073 9.820944 6.065553 45 H 2.564221 3.917440 3.498381 8.054254 4.423303 46 H 2.756047 4.794582 4.179195 8.561124 5.074723 47 H 2.696664 4.495633 4.398078 9.428319 5.583295 48 H 3.437405 5.712074 5.401932 10.235701 6.524959 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407411 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043150 9.094169 9.062674 7.972181 6.755465 27 C 8.751696 9.673136 9.446128 8.242717 7.147620 28 C 10.133492 11.059476 10.815943 9.594857 8.519491 29 C 10.860024 11.884997 11.770819 10.608559 9.453301 30 C 10.304255 11.426010 11.472655 10.406423 9.166403 31 C 8.939894 10.082301 10.183416 9.165267 7.896526 32 H 7.977196 8.427270 8.140645 7.360291 6.849342 33 H 9.076944 10.046611 10.108053 9.211285 8.148985 34 H 5.175493 6.058429 5.889975 4.774803 3.598510 35 H 6.796179 8.068374 8.396178 7.547222 6.170882 36 H 2.926058 4.245388 5.259625 5.274993 4.279017 37 H 1.084880 2.136479 3.387537 3.874043 3.402142 38 H 2.150392 1.084083 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153875 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344021 9.150900 8.790039 7.531590 6.537548 42 H 11.939704 12.955272 12.815454 11.634117 10.498764 43 H 11.007153 12.180912 12.313798 11.297213 10.025326 44 H 7.008872 8.169787 8.492910 7.736973 6.502706 45 H 5.355541 6.449294 6.740485 6.029407 4.845721 46 H 6.432146 7.417517 7.287131 6.130114 4.898571 47 H 6.784397 7.936873 8.077443 7.109356 5.797411 48 H 7.829526 8.930548 8.921495 7.809974 6.527735 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555768 5.486425 6.282377 7.062415 7.116598 33 H 3.026023 3.484128 3.852066 3.854837 3.435922 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739864 4.020294 4.968303 5.018286 4.062168 36 H 7.288104 8.332774 9.610357 10.006590 9.160142 37 H 8.325679 9.172519 10.535549 11.145358 10.466029 38 H 10.066690 10.690388 12.076585 12.870353 12.364782 39 H 8.213288 8.302474 9.607637 10.716250 10.653854 40 H 5.948235 6.225174 7.578002 8.564217 8.370359 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734891 3.973914 4.898674 4.949033 4.018679 45 H 3.456499 4.470858 5.686997 6.109056 5.412052 46 H 3.350405 3.701931 4.812337 5.528527 5.299717 47 H 4.010671 4.736860 5.666159 6.000061 5.444455 48 H 2.669739 3.181401 3.947206 4.292506 3.923331 31 32 33 34 35 31 C 0.000000 32 H 6.411541 0.000000 33 H 2.987879 4.162497 0.000000 34 H 4.436404 4.880990 4.865395 0.000000 35 H 2.792149 7.124610 4.746495 3.537610 0.000000 36 H 7.798879 8.815333 8.533816 5.318133 5.198803 37 H 9.084020 8.440333 9.244417 5.702666 6.800864 38 H 11.008002 9.191706 10.887662 7.081047 8.937794 39 H 9.484287 7.399833 9.493944 5.053162 8.091927 40 H 7.156029 6.464188 7.559714 2.810609 5.629122 41 H 3.371465 5.128748 4.055778 3.180203 4.515088 42 H 3.388367 7.825357 4.616167 6.935453 6.025880 43 H 2.133801 7.914549 3.969329 6.558044 4.529360 44 H 2.787696 5.163010 2.714189 3.617899 2.592952 45 H 4.094691 4.590172 3.807009 2.510077 3.091218 46 H 4.293691 7.291103 6.156116 2.657904 3.062331 47 H 4.447397 8.528189 6.766049 3.933993 2.517887 48 H 3.119827 7.773020 5.643924 3.751422 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309971 0.000000 38 H 4.712105 2.466653 0.000000 39 H 6.289121 4.958116 4.298251 0.000000 40 H 4.746974 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877812 10.191172 7.486515 5.567720 42 H 11.068912 12.228494 13.944761 11.703278 9.590531 43 H 9.643803 11.082685 13.086110 11.599321 9.274032 44 H 5.965982 7.004285 8.971498 8.267236 6.075408 45 H 4.824965 5.459866 7.269869 6.604364 4.538206 46 H 5.807196 6.867859 8.445889 6.358143 4.011354 47 H 5.388605 6.974407 8.872190 7.525492 5.128711 48 H 6.710529 8.108412 9.923104 8.076574 5.683625 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466633 5.945756 4.491566 0.000000 45 H 4.550931 7.164018 6.059293 1.779292 0.000000 46 H 3.530803 6.493113 6.136226 4.755741 4.369444 47 H 4.902372 6.922412 6.029090 4.927154 4.844574 48 H 3.520046 5.196637 4.635362 4.446892 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367501 0.0722980 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1229995877 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000035 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3587 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 922. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2768 371. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000258 -0.000004224 -0.000002092 2 9 -0.000001216 -0.000001866 -0.000000514 3 9 0.000001925 0.000004349 0.000001563 4 8 0.000000761 0.000001420 0.000000323 5 7 -0.000003103 0.000001047 0.000001615 6 7 -0.000003089 0.000002049 0.000001909 7 7 -0.000004101 0.000003336 0.000003095 8 7 0.000000860 -0.000001183 -0.000001040 9 7 0.000001137 0.000001495 0.000000311 10 6 -0.000003671 0.000003324 0.000002482 11 6 -0.000003194 0.000001559 0.000001828 12 6 -0.000001960 -0.000000213 0.000000427 13 6 0.000000054 -0.000000180 -0.000000011 14 6 0.000000895 -0.000001671 -0.000000994 15 6 0.000002814 -0.000001181 -0.000001531 16 6 0.000000301 -0.000002124 -0.000001413 17 6 -0.000000088 -0.000003941 -0.000001998 18 6 0.000000303 -0.000002279 -0.000000947 19 6 0.000001406 0.000000820 0.000000446 20 6 0.000000633 -0.000001410 -0.000000914 21 6 -0.000000179 -0.000002233 -0.000000960 22 6 -0.000000229 -0.000001395 -0.000000710 23 6 0.000000832 0.000000116 -0.000000300 24 6 0.000001676 0.000000972 -0.000000250 25 6 0.000001549 0.000000170 -0.000000402 26 6 0.000000239 0.000000653 0.000000239 27 6 0.000000970 0.000002295 0.000000844 28 6 0.000001274 0.000002831 0.000000938 29 6 0.000000580 0.000001825 0.000000732 30 6 -0.000000270 0.000000286 0.000000204 31 6 -0.000000292 -0.000000324 -0.000000043 32 1 -0.000004111 0.000004214 0.000003353 33 1 -0.000003550 0.000001331 0.000001729 34 1 0.000000685 0.000000820 0.000000308 35 1 0.000000346 -0.000002463 -0.000001290 36 1 -0.000000263 -0.000004950 -0.000002381 37 1 -0.000000902 -0.000003488 -0.000001428 38 1 -0.000000587 -0.000002128 -0.000000815 39 1 0.000002389 0.000002129 0.000000327 40 1 0.000002068 0.000000763 -0.000000310 41 1 0.000001526 0.000003050 0.000001035 42 1 0.000000736 0.000002351 0.000000921 43 1 -0.000000736 -0.000000544 -0.000000046 44 1 -0.000002633 -0.000001303 0.000000251 45 1 -0.000002148 -0.000000838 0.000000228 46 1 0.000003451 -0.000000213 -0.000001174 47 1 0.000003525 -0.000002272 -0.000002212 48 1 0.000003127 -0.000000784 -0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004950 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000389 RMS 0.000000090 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= -3.77D-11 DEPred=-1.41D-11 R= 2.67D+00 Trust test= 2.67D+00 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.60052614D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.482901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963341 7.934010 6.651644 2 9 0 -2.033483 10.791884 2.892935 3 9 0 2.330440 9.570816 -0.073271 4 8 0 1.107546 8.410842 4.416130 5 7 0 1.139980 11.152639 5.064383 6 7 0 2.168744 10.875940 5.890106 7 7 0 2.738509 12.508567 4.434582 8 7 0 -0.478878 7.355815 6.488335 9 7 0 3.706995 4.241643 12.056713 10 6 0 3.100275 11.713553 5.476445 11 6 0 1.500057 12.121413 4.200872 12 6 0 -0.086701 10.387086 5.130329 13 6 0 -0.047045 9.169791 4.171172 14 6 0 -1.327765 8.298336 4.357740 15 6 0 -1.293597 7.068914 3.440063 16 6 0 -1.457881 7.852550 5.790810 17 6 0 -2.195268 7.250144 8.027594 18 6 0 -0.874472 7.014123 7.766726 19 6 0 2.936070 4.713968 11.333919 20 6 0 0.108862 6.431822 8.698283 21 6 0 -0.140707 6.388294 10.075661 22 6 0 0.780883 5.823538 10.943000 23 6 0 1.975852 5.299537 10.436795 24 6 0 2.241273 5.346957 9.064422 25 6 0 1.310558 5.910773 8.204372 26 6 0 0.048640 9.668730 2.734310 27 6 0 1.163743 9.371496 1.952156 28 6 0 1.248242 9.869670 0.660844 29 6 0 0.260978 10.664937 0.101221 30 6 0 -0.856144 10.968309 0.872960 31 6 0 -0.940069 10.468419 2.161389 32 1 0 4.072575 11.757407 5.945534 33 1 0 0.833740 12.504648 3.439949 34 1 0 1.010903 8.011564 5.298147 35 1 0 -2.196962 8.913808 4.110617 36 1 0 -2.752091 7.042106 8.928928 37 1 0 -1.053374 6.815295 10.477749 38 1 0 0.587741 5.792809 12.009297 39 1 0 3.170492 4.941025 8.680809 40 1 0 1.505588 5.945978 7.138822 41 1 0 1.961108 8.762110 2.357487 42 1 0 0.371488 11.034060 -0.911216 43 1 0 -1.661411 11.585856 0.492825 44 1 0 -0.929924 11.037471 4.890376 45 1 0 -0.180550 10.044679 6.162650 46 1 0 -0.400349 6.477147 3.649389 47 1 0 -2.176661 6.447445 3.604257 48 1 0 -1.273972 7.375086 2.391700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812481 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668727 4.225583 4.795386 0.000000 5 N 5.451258 3.862150 5.505892 2.817576 0.000000 6 N 5.964326 5.162249 6.106665 3.061936 1.347863 7 N 7.638915 5.300527 5.396076 4.410411 2.188717 8 N 2.556078 5.210592 7.473497 2.814934 4.366259 9 N 9.345680 12.642531 13.320342 9.083934 10.160911 10 C 7.241096 5.820608 5.998610 4.000392 2.080186 11 C 6.592613 3.995530 5.046125 3.737477 1.346784 12 C 4.075174 2.993285 5.795370 2.416991 1.447469 13 C 4.023018 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976823 5.885196 2.438608 3.838771 15 C 3.721651 3.835008 5.633531 2.918727 5.023697 16 C 1.736111 4.167575 7.189663 2.963588 4.262296 17 C 1.717803 6.239777 9.565122 5.029759 5.927392 18 C 2.540270 6.274442 8.847242 4.135905 5.337415 19 C 8.191179 11.527694 12.412886 8.053954 9.164579 20 C 3.985440 7.569798 9.577517 4.821900 6.046036 21 C 4.698978 8.635147 10.919517 6.138333 7.032216 22 C 6.073635 9.869583 11.738886 7.028576 7.942695 23 C 6.757474 10.156303 11.350377 6.832466 7.988761 24 C 6.293040 9.274052 10.067094 5.681492 7.135763 25 C 4.977014 7.951052 9.107988 4.543384 6.112757 26 C 5.237060 2.371049 3.619214 2.352039 2.970228 27 C 6.417505 3.622820 2.345904 2.645219 3.585944 28 C 7.574556 4.074608 1.341414 4.031148 4.587907 29 C 7.795014 3.615845 2.347386 4.941262 5.063939 30 C 6.858603 2.344686 3.605920 4.790697 4.646130 31 C 5.538885 1.354749 4.061480 3.675624 3.636225 32 H 8.038723 6.894530 6.636432 4.725459 3.121263 33 H 6.754520 3.384340 4.815620 4.217481 2.135532 34 H 4.199117 4.773208 5.746701 0.972994 3.152406 35 H 2.829162 2.244247 6.199511 3.356499 4.130038 36 H 2.454820 7.142159 10.642654 6.093897 6.854153 37 H 4.420246 8.619935 11.417842 6.630126 7.275155 38 H 6.774907 10.722389 12.778841 8.048632 8.790027 39 H 7.120350 9.737217 9.938540 5.872211 7.468981 40 H 4.915378 7.350877 8.113823 3.694191 5.616609 41 H 6.586026 4.512588 2.588242 2.256096 3.703534 42 H 8.827697 4.507116 2.584710 5.983616 6.025979 43 H 7.277503 2.555261 4.507296 5.756749 5.379090 44 H 4.107106 2.295196 6.117094 3.357882 2.080395 45 H 3.526749 3.831803 6.739164 2.716422 2.043910 46 H 4.207721 4.675073 5.557534 2.569206 5.122017 47 H 3.480705 4.404615 6.602547 3.911533 5.938934 48 H 4.616653 3.535902 4.887647 3.292832 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445116 6.412514 0.000000 9 N 9.187336 11.286137 7.630625 0.000000 10 C 1.319266 1.359560 5.729235 9.974842 0.000000 11 C 2.202693 1.318435 5.644430 11.343526 2.086656 12 C 2.429664 3.600910 3.344636 10.006668 3.469312 13 C 3.282590 4.356159 2.974261 10.028021 4.252069 14 C 4.606274 5.853763 2.479594 10.053843 5.702872 15 C 5.699470 6.843740 3.168286 10.355966 6.710115 16 C 4.722621 6.413075 1.300666 8.886852 5.981886 17 C 6.062991 8.056234 2.307917 7.753812 7.380594 18 C 5.262746 7.371956 1.381134 6.861522 6.567240 19 C 8.257952 10.411323 6.490062 1.157518 9.128589 20 C 5.646162 7.875342 2.466389 5.387253 6.872079 21 C 6.556783 8.807350 3.730867 4.830889 7.746944 22 C 7.279056 9.533174 4.876363 3.507831 8.363915 23 C 7.197629 9.411606 5.083731 2.596176 8.185903 24 C 6.375829 8.542326 4.250996 3.510536 7.358330 25 C 5.544835 7.731834 2.869672 4.834194 6.657096 26 C 3.988890 4.265090 4.440783 11.390525 4.584003 27 C 4.333686 4.299249 5.228584 11.614026 4.653601 28 C 5.404173 4.840018 6.577390 12.945501 5.479046 29 C 6.098794 5.321198 7.231383 14.002412 6.168812 30 C 5.859201 5.289525 6.687666 13.825578 6.115613 31 C 4.871767 4.781374 5.350089 12.581152 5.372554 32 H 2.098721 2.151035 6.354869 9.693650 1.080432 33 H 3.230820 2.148826 6.125856 12.279311 3.148068 34 H 3.145737 4.894222 2.016433 8.195086 4.254643 35 H 5.106459 6.114418 3.321550 10.946519 6.145305 36 H 6.938828 8.957010 3.349986 7.703599 8.245741 37 H 6.922235 9.127518 4.066649 5.637191 8.139949 38 H 8.110628 10.349083 5.836239 3.483979 9.167671 39 H 6.634360 8.688196 4.894493 3.489082 7.492664 40 H 5.128703 7.204207 2.519699 5.651248 6.210592 41 H 4.121988 4.353690 4.999510 10.842404 4.442591 42 H 7.036555 6.029470 8.306982 15.014317 6.979269 43 H 6.656178 5.978974 7.432211 14.713285 6.893941 44 H 3.259953 3.978601 4.038750 10.910577 4.128325 45 H 2.506882 4.192597 2.724896 9.139377 3.744307 46 H 5.565108 6.844486 2.972850 9.620336 6.558388 47 H 6.612051 7.847645 3.467781 10.532188 7.686549 48 H 6.028857 6.828323 4.173124 11.315520 6.889992 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332639 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823322 3.914571 2.549921 1.534528 0.000000 16 C 5.431435 2.956391 2.519684 1.506435 2.483362 17 C 7.213078 4.762417 4.813720 3.913962 4.678813 18 C 6.666192 4.352937 4.273119 3.670948 4.347261 19 C 10.383290 8.933417 8.947528 8.927208 9.260065 20 C 7.384685 5.330352 5.292968 4.938429 5.479202 21 C 8.371016 6.359998 6.527518 6.144265 6.769310 22 C 9.254011 7.440821 7.598718 7.344159 7.883431 23 C 9.254789 7.635174 7.637343 7.540663 7.923021 24 C 8.372382 6.804371 6.617730 6.603146 6.862497 25 C 7.391615 5.607090 5.360129 5.240018 5.551717 26 C 3.205163 2.505047 1.524031 2.531403 3.009773 27 C 3.568176 3.563119 2.535887 3.625758 3.681613 28 C 4.203041 4.693196 3.806574 4.771996 4.693532 29 C 4.523691 5.048763 4.346820 5.122779 5.147422 30 C 4.237492 4.365210 3.842853 4.415301 4.688994 31 C 3.584145 3.090219 2.554047 3.111837 3.649195 32 H 3.129567 4.454426 5.178357 6.606810 7.553486 33 H 1.081597 2.861584 3.525868 4.817418 5.837189 34 H 4.281839 2.622214 1.931532 2.536922 3.106732 35 H 4.895388 2.768314 2.165949 1.093334 2.160867 36 H 8.138466 5.720363 5.872015 4.950008 5.679398 37 H 8.606630 6.502850 6.806560 6.303111 7.046350 38 H 10.092326 8.299546 8.558221 8.276059 8.865644 39 H 8.626596 7.271506 6.969349 7.084827 7.205652 40 H 6.838683 5.127658 4.648719 4.614748 4.772551 41 H 3.859475 3.810869 2.736482 3.877214 3.825179 42 H 5.346910 6.093338 5.429672 6.175236 6.117885 43 H 4.902175 5.042142 4.687620 5.084946 5.405947 44 H 2.748664 1.091605 2.187455 2.818659 4.240885 45 H 3.314489 1.091668 2.179275 2.761072 4.184081 46 H 5.981088 4.192754 2.765395 2.163005 1.091741 47 H 6.787350 4.713556 3.502546 2.171211 1.092239 48 H 5.787569 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721980 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861387 6.237271 5.764052 10.336353 6.786028 27 C 4.890335 7.259066 6.597026 10.623144 7.434022 28 C 6.140719 8.543342 7.946925 11.972659 8.815748 29 C 6.575365 8.973369 8.566076 12.990137 9.583938 30 C 5.852802 8.173543 7.947323 12.764377 9.096518 31 C 4.503732 6.807730 6.584548 11.501020 7.754054 32 H 6.771838 7.996014 7.091456 8.940713 7.186827 33 H 5.693865 7.604683 7.196170 11.288456 8.065652 34 H 2.522479 4.278923 3.262424 7.142194 3.856188 35 H 2.120273 4.255642 4.327229 9.806261 5.702960 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817356 2.737933 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772838 4.023320 2.683260 4.600322 2.149140 41 H 4.929959 7.191080 6.352625 9.895167 7.004766 42 H 7.641056 10.040347 9.644635 14.016560 10.657956 43 H 6.484415 8.709543 8.627262 13.634111 9.850252 44 H 3.351603 5.078098 4.946089 9.820990 6.065578 45 H 2.564228 3.917465 3.498408 8.054304 4.423338 46 H 2.756047 4.794574 4.179187 8.561103 5.074710 47 H 2.696661 4.495618 4.398064 9.428289 5.583275 48 H 3.437404 5.712066 5.401926 10.235687 6.524950 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043169 9.094189 9.062687 7.972183 6.755462 27 C 8.751710 9.673152 9.446136 8.242713 7.147613 28 C 10.133506 11.059491 10.815950 9.594852 8.519482 29 C 10.860041 11.885017 11.770829 10.608556 9.453294 30 C 10.304276 11.426033 11.472669 10.406424 9.166400 31 C 8.939917 10.082325 10.183432 9.165270 7.896525 32 H 7.977284 8.427377 8.140747 7.360367 6.849395 33 H 9.077005 10.046681 10.108112 9.211319 8.149005 34 H 5.175505 6.058443 5.889985 4.774806 3.598508 35 H 6.796187 8.068382 8.396182 7.547221 6.170879 36 H 2.926055 4.245386 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344031 9.150911 8.790043 7.531583 6.537539 42 H 11.939722 12.955291 12.815463 11.634113 10.498755 43 H 11.007177 12.180938 12.313815 11.297216 10.025324 44 H 7.008916 8.169836 8.492950 7.736996 6.502720 45 H 5.355595 6.449350 6.740531 6.029436 4.845741 46 H 6.432130 7.417498 7.287111 6.130097 4.898557 47 H 6.784370 7.936843 8.077416 7.109334 5.797394 48 H 7.829516 8.930536 8.921481 7.809961 6.527724 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555770 5.486433 6.282385 7.062419 7.116598 33 H 3.026010 3.484117 3.852057 3.854828 3.435911 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739864 4.020294 4.968303 5.018284 4.062166 36 H 7.288110 8.332776 9.610359 10.006593 9.160148 37 H 8.325706 9.172541 10.535571 11.145385 10.466059 38 H 10.066717 10.690410 12.076607 12.870380 12.364813 39 H 8.213283 8.302463 9.607624 10.716239 10.653848 40 H 5.948220 6.225154 7.577981 8.564197 8.370342 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734896 3.973921 4.898684 4.949044 4.018689 45 H 3.456499 4.470857 5.686998 6.109059 5.412056 46 H 3.350398 3.701923 4.812324 5.528511 5.299702 47 H 4.010668 4.736857 5.666151 6.000049 5.444443 48 H 2.669735 3.181400 3.947198 4.292491 3.923315 31 32 33 34 35 31 C 0.000000 32 H 6.411539 0.000000 33 H 2.987866 4.162497 0.000000 34 H 4.436404 4.881012 4.865398 0.000000 35 H 2.792147 7.124609 4.746481 3.537608 0.000000 36 H 7.798886 8.815371 8.533841 5.318134 5.198803 37 H 9.084052 8.440426 9.244489 5.702681 6.800876 38 H 11.008034 9.191828 10.887747 7.081064 8.937804 39 H 9.484284 7.399902 9.493968 5.053161 8.091923 40 H 7.156015 6.464214 7.559709 2.810595 5.629113 41 H 3.371464 5.128759 4.055770 3.180203 4.515088 42 H 3.388367 7.825362 4.616160 6.935454 6.025878 43 H 2.133801 7.914547 3.969319 6.558044 4.529357 44 H 2.787703 5.163009 2.714196 3.617900 2.592942 45 H 4.094694 4.590168 3.807012 2.510076 3.091217 46 H 4.293681 7.291123 6.156104 2.657907 3.062331 47 H 4.447389 8.528202 6.766035 3.933993 2.517888 48 H 3.119814 7.773032 5.643907 3.751426 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309963 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289125 4.958116 4.298251 0.000000 40 H 4.746979 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877829 10.191188 7.486502 5.567699 42 H 11.068914 12.228521 13.944788 11.703266 9.590509 43 H 9.643810 11.082719 13.086145 11.599317 9.274017 44 H 5.965998 7.004338 8.971556 8.267252 6.075404 45 H 4.824993 5.459928 7.269934 6.604384 4.538207 46 H 5.807186 6.867844 8.445869 6.358126 4.011344 47 H 5.388586 6.974380 8.872156 7.525472 5.128701 48 H 6.710519 8.108404 9.923092 8.076560 5.683615 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466638 5.945767 4.491576 0.000000 45 H 4.550929 7.164021 6.059298 1.779292 0.000000 46 H 3.530800 6.493096 6.136210 4.755739 4.369448 47 H 4.902372 6.922398 6.029076 4.927149 4.844577 48 H 3.520050 5.196621 4.635344 4.446888 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722976 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1211126712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000051 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1011. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1011. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3116 1498. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000332 -0.000004452 -0.000002182 2 9 -0.000001143 -0.000001793 -0.000000571 3 9 0.000002028 0.000004370 0.000001505 4 8 0.000000663 0.000001148 0.000000461 5 7 -0.000002543 0.000000924 0.000001380 6 7 -0.000002990 0.000002019 0.000001740 7 7 -0.000003786 0.000002993 0.000002572 8 7 0.000000667 -0.000001545 -0.000000595 9 7 0.000001294 0.000001677 0.000000453 10 6 -0.000003876 0.000003209 0.000003109 11 6 -0.000004050 0.000002116 0.000002269 12 6 -0.000001954 -0.000000497 0.000000403 13 6 -0.000000113 0.000000267 0.000000066 14 6 0.000000958 -0.000001446 -0.000001139 15 6 0.000002929 -0.000001141 -0.000001368 16 6 0.000000973 -0.000002289 -0.000001102 17 6 0.000000254 -0.000003831 -0.000001851 18 6 0.000000599 -0.000002275 -0.000001614 19 6 0.000001024 0.000000773 0.000000082 20 6 0.000000520 -0.000001485 -0.000000888 21 6 -0.000000158 -0.000002200 -0.000001346 22 6 0.000000059 -0.000001455 -0.000000676 23 6 0.000000880 0.000000196 -0.000000279 24 6 0.000001607 0.000000897 -0.000000090 25 6 0.000001237 0.000000179 -0.000000343 26 6 0.000000223 0.000000595 0.000000301 27 6 0.000001124 0.000002191 0.000000704 28 6 0.000001062 0.000002810 0.000001121 29 6 0.000000626 0.000001906 0.000000742 30 6 -0.000000153 0.000000258 0.000000170 31 6 -0.000000521 -0.000000286 -0.000000028 32 1 -0.000004037 0.000004208 0.000003305 33 1 -0.000003514 0.000001373 0.000001683 34 1 0.000000686 0.000000887 0.000000100 35 1 0.000000284 -0.000002457 -0.000001365 36 1 -0.000000268 -0.000004805 -0.000002287 37 1 -0.000000853 -0.000003415 -0.000001408 38 1 -0.000000532 -0.000002035 -0.000000813 39 1 0.000002337 0.000002145 0.000000365 40 1 0.000002038 0.000000738 -0.000000180 41 1 0.000001503 0.000003023 0.000001021 42 1 0.000000738 0.000002383 0.000000960 43 1 -0.000000710 -0.000000518 -0.000000027 44 1 -0.000002620 -0.000001246 0.000000119 45 1 -0.000002221 -0.000000875 0.000000243 46 1 0.000003468 -0.000000201 -0.000001164 47 1 0.000003476 -0.000002291 -0.000002191 48 1 0.000003117 -0.000000747 -0.000001362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004805 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000122 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -1.64D-11 DEPred=-2.48D-11 R= 6.59D-01 Trust test= 6.59D-01 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.33039579D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616925D-03 Quartic linear search produced a step of -0.30350. Iteration 1 RMS(Cart)= 0.00001213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 -0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 -0.00000 0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 0.00000 -0.00000 2.64479 R38 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 0.00000 2.63450 R44 2.63567 0.00000 -0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 -0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 -0.00000 0.00000 1.91388 A4 2.10639 -0.00000 -0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 -0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 -0.00000 -0.00000 0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 -0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 -0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 -0.00000 0.00000 0.00000 1.90658 A17 1.85649 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 0.00000 -0.00000 0.00000 0.00000 1.93007 A19 1.91875 -0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 -0.00000 0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 -0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 -0.00000 -0.00000 0.00000 0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 0.00000 -0.00000 0.00000 0.00000 1.93659 A28 1.92829 -0.00000 -0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 0.00000 0.00000 -0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 -0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 -0.00000 0.00000 0.00000 1.92619 A35 1.92814 -0.00000 -0.00000 0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 -0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 0.00000 -0.00000 0.00000 0.00000 1.89472 A39 1.98745 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-0.00000 0.00000 0.00000 0.00387 D101 -3.10764 0.00000 0.00000 0.00000 0.00000 -3.10763 D102 0.02451 0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00060 D104 3.13154 -0.00000 -0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 -0.00000 -0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 -0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 -0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D116 3.13848 -0.00000 -0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.791861D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963339 7.934024 6.651648 2 9 0 -2.033478 10.791886 2.892938 3 9 0 2.330450 9.570821 -0.073262 4 8 0 1.107544 8.410834 4.416132 5 7 0 1.139975 11.152637 5.064382 6 7 0 2.168743 10.875945 5.890102 7 7 0 2.738493 12.508573 4.434573 8 7 0 -0.478883 7.355800 6.488329 9 7 0 3.707002 4.241657 12.056712 10 6 0 3.100268 11.713563 5.476437 11 6 0 1.500042 12.121412 4.200870 12 6 0 -0.086701 10.387076 5.130334 13 6 0 -0.047046 9.169784 4.171173 14 6 0 -1.327767 8.298330 4.357737 15 6 0 -1.293598 7.068909 3.440059 16 6 0 -1.457884 7.852544 5.790808 17 6 0 -2.195266 7.250158 8.027598 18 6 0 -0.874474 7.014120 7.766724 19 6 0 2.936074 4.713974 11.333916 20 6 0 0.108860 6.431818 8.698280 21 6 0 -0.140703 6.388300 10.075660 22 6 0 0.780889 5.823548 10.942998 23 6 0 1.975853 5.299538 10.436792 24 6 0 2.241267 5.346945 9.064417 25 6 0 1.310550 5.910759 8.204368 26 6 0 0.048642 9.668727 2.734312 27 6 0 1.163746 9.371493 1.952160 28 6 0 1.248250 9.869674 0.660851 29 6 0 0.260990 10.664946 0.101229 30 6 0 -0.856134 10.968317 0.872966 31 6 0 -0.940063 10.468421 2.161393 32 1 0 4.072569 11.757422 5.945521 33 1 0 0.833720 12.504644 3.439948 34 1 0 1.010893 8.011543 5.298142 35 1 0 -2.196963 8.913803 4.110614 36 1 0 -2.752086 7.042133 8.928937 37 1 0 -1.053366 6.815310 10.477749 38 1 0 0.587752 5.792830 12.009297 39 1 0 3.170482 4.941006 8.680803 40 1 0 1.505576 5.945955 7.138816 41 1 0 1.961109 8.762104 2.357491 42 1 0 0.371504 11.034075 -0.911205 43 1 0 -1.661397 11.585868 0.492832 44 1 0 -0.929931 11.037457 4.890392 45 1 0 -0.180539 10.044663 6.162655 46 1 0 -0.400345 6.477146 3.649379 47 1 0 -2.176658 6.447436 3.604258 48 1 0 -1.273980 7.375083 2.391696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812476 0.000000 3 F 8.713652 5.416015 0.000000 4 O 4.668723 4.225583 4.795386 0.000000 5 N 5.451244 3.862139 5.505885 2.817582 0.000000 6 N 5.964320 5.162240 6.106653 3.061944 1.347863 7 N 7.638901 5.300506 5.396061 4.410420 2.188717 8 N 2.556078 5.210594 7.473496 2.814933 4.366268 9 N 9.345680 12.642523 13.320329 9.083925 10.160903 10 C 7.241089 5.820593 5.998593 4.000402 2.080186 11 C 6.592595 3.995509 5.046117 3.737484 1.346784 12 C 4.075157 2.993285 5.795369 2.416990 1.447469 13 C 4.023012 2.865487 4.881449 1.403242 2.477609 14 C 2.840747 2.976826 5.885197 2.438608 3.838772 15 C 3.721661 3.835013 5.633535 2.918726 5.023697 16 C 1.736111 4.167576 7.189664 2.963586 4.262297 17 C 1.717803 6.239772 9.565120 5.029753 5.927379 18 C 2.540270 6.274440 8.847239 4.135901 5.337413 19 C 8.191179 11.527687 12.412874 8.053945 9.164573 20 C 3.985440 7.569796 9.577513 4.821895 6.046035 21 C 4.698978 8.635141 10.919508 6.138324 7.032207 22 C 6.073635 9.869576 11.738875 7.028566 7.942686 23 C 6.757474 10.156297 11.350368 6.832458 7.988758 24 C 6.293041 9.274050 10.067089 5.681488 7.135768 25 C 4.977014 7.951052 9.107986 4.543382 6.112765 26 C 5.237055 2.371049 3.619213 2.352039 2.970222 27 C 6.417503 3.622820 2.345904 2.645218 3.585940 28 C 7.574554 4.074608 1.341414 4.031147 4.587898 29 C 7.795013 3.615845 2.347386 4.941261 5.063926 30 C 6.858602 2.344686 3.605920 4.790696 4.646116 31 C 5.538881 1.354749 4.061481 3.675623 3.636215 32 H 8.038719 6.894515 6.636412 4.725470 3.121263 33 H 6.754498 3.384314 4.815617 4.217487 2.135533 34 H 4.199109 4.773208 5.746700 0.972994 3.152424 35 H 2.829161 2.244250 6.199513 3.356499 4.130037 36 H 2.454820 7.142152 10.642651 6.093890 6.854135 37 H 4.420245 8.619927 11.417831 6.630115 7.275141 38 H 6.774907 10.722379 12.778828 8.048620 8.790012 39 H 7.120350 9.737217 9.938536 5.872209 7.468991 40 H 4.915379 7.350880 8.113825 3.694194 5.616626 41 H 6.586023 4.512588 2.588242 2.256095 3.703535 42 H 8.827697 4.507116 2.584710 5.983616 6.025964 43 H 7.277502 2.555261 4.507296 5.756749 5.379074 44 H 4.107075 2.295200 6.117104 3.357883 2.080396 45 H 3.526739 3.831811 6.739158 2.716413 2.043909 46 H 4.207737 4.675073 5.557529 2.569200 5.122015 47 H 3.480718 4.404626 6.602553 3.911529 5.938934 48 H 4.616659 3.535905 4.887658 3.292837 5.219228 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445134 6.412526 0.000000 9 N 9.187333 11.286138 7.630624 0.000000 10 C 1.319265 1.359560 5.729253 9.974845 0.000000 11 C 2.202693 1.318435 5.644437 11.343521 2.086656 12 C 2.429664 3.600910 3.344636 10.006652 3.469312 13 C 3.282593 4.356159 2.974261 10.028013 4.252071 14 C 4.606281 5.853762 2.479594 10.053840 5.702876 15 C 5.699477 6.843739 3.168282 10.355967 6.710119 16 C 4.722630 6.413077 1.300666 8.886851 5.981893 17 C 6.062986 8.056223 2.307917 7.753813 7.380589 18 C 5.262753 7.371959 1.381134 6.861521 6.567249 19 C 8.257953 10.411327 6.490061 1.157518 9.128596 20 C 5.646171 7.875349 2.466388 5.387253 6.872090 21 C 6.556782 8.807347 3.730867 4.830888 7.746946 22 C 7.279053 9.533172 4.876362 3.507831 8.363916 23 C 7.197633 9.411612 5.083730 2.596176 8.185912 24 C 6.375844 8.542343 4.250994 3.510536 7.358350 25 C 5.544853 7.731851 2.869670 4.834194 6.657119 26 C 3.988886 4.265080 4.440783 11.390515 4.583996 27 C 4.333680 4.299241 5.228583 11.614015 4.653594 28 C 5.404161 4.839999 6.577389 12.945489 5.479029 29 C 6.098778 5.321170 7.231383 14.002400 6.168789 30 C 5.859186 5.289497 6.687667 13.825568 6.115590 31 C 4.871758 4.781354 5.350091 12.581142 5.372538 32 H 2.098721 2.151035 6.354891 9.693659 1.080432 33 H 3.230820 2.148826 6.125858 12.279304 3.148068 34 H 3.145764 4.894245 2.016427 8.195078 4.254671 35 H 5.106463 6.114413 3.321551 10.946517 6.145305 36 H 6.938818 8.956993 3.349986 7.703601 8.245730 37 H 6.922228 9.127508 4.066649 5.637191 8.139943 38 H 8.110619 10.349074 5.836238 3.483978 9.167665 39 H 6.634380 8.688220 4.894491 3.489083 7.492691 40 H 5.128731 7.204234 2.519698 5.651248 6.210624 41 H 4.121987 4.353691 4.999508 10.842392 4.442591 42 H 7.036536 6.029438 8.306982 15.014305 6.979242 43 H 6.656161 5.978941 7.432213 14.713275 6.893915 44 H 3.259952 3.978604 4.038742 10.910554 4.128325 45 H 2.506879 4.192596 2.724895 9.139352 3.744304 46 H 5.565113 6.844483 2.972850 9.620341 6.558391 47 H 6.612056 7.847644 3.467770 10.532184 7.686553 48 H 6.028866 6.828324 4.173122 11.315524 6.889999 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757843 2.549512 1.560284 0.000000 15 C 5.823319 3.914570 2.549921 1.534528 0.000000 16 C 5.431433 2.956386 2.519683 1.506435 2.483363 17 C 7.213063 4.762399 4.813713 3.913962 4.678821 18 C 6.666189 4.352927 4.273115 3.670948 4.347263 19 C 10.383288 8.933403 8.947521 8.927206 9.260065 20 C 7.384685 5.330343 5.292963 4.938428 5.479202 21 C 8.371008 6.359982 6.527510 6.144263 6.769312 22 C 9.254003 7.440804 7.598710 7.344157 7.883433 23 C 9.254788 7.635161 7.637337 7.540661 7.923021 24 C 8.372391 6.804365 6.617728 6.603145 6.862495 25 C 7.391625 5.607086 5.360128 5.240017 5.551715 26 C 3.205155 2.505048 1.524031 2.531403 3.009774 27 C 3.568172 3.563119 2.535887 3.625758 3.681613 28 C 4.203030 4.693195 3.806573 4.771997 4.693535 29 C 4.523671 5.048762 4.346820 5.122781 5.147428 30 C 4.237468 4.365209 3.842852 4.415303 4.689000 31 C 3.584126 3.090219 2.554047 3.111839 3.649199 32 H 3.129568 4.454426 5.178360 6.606816 7.553492 33 H 1.081597 2.861585 3.525865 4.817410 5.837182 34 H 4.281857 2.622219 1.931532 2.536916 3.106720 35 H 4.895380 2.768315 2.165949 1.093334 2.160867 36 H 8.138445 5.720341 5.872006 4.950008 5.679408 37 H 8.606615 6.502830 6.806550 6.303109 7.046353 38 H 10.092312 8.299525 8.558211 8.276056 8.865646 39 H 8.626611 7.271503 6.969348 7.084827 7.205649 40 H 6.838702 5.127661 4.648722 4.614748 4.772547 41 H 3.859480 3.810869 2.736482 3.877213 3.825178 42 H 5.346888 6.093336 5.429671 6.175239 6.117892 43 H 4.902147 5.042141 4.687620 5.084949 5.405954 44 H 2.748667 1.091606 2.187455 2.818654 4.240883 45 H 3.314490 1.091668 2.179273 2.761076 4.184081 46 H 5.981083 4.192750 2.765391 2.163005 1.091741 47 H 6.787348 4.713555 3.502545 2.171211 1.092239 48 H 5.787569 4.240504 2.809423 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610190 5.704016 0.000000 20 C 3.595350 2.535447 1.474387 4.229740 0.000000 21 C 4.715817 3.026315 2.502250 3.721979 1.400483 22 C 5.972771 4.403666 3.774441 2.455360 2.420821 23 C 6.316135 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486618 3.724069 1.399826 26 C 3.861387 6.237265 5.764048 10.336345 6.786024 27 C 4.890334 7.259062 6.597022 10.623133 7.434017 28 C 6.140719 8.543338 7.946922 11.972648 8.815743 29 C 6.575366 8.973366 8.566074 12.990127 9.583935 30 C 5.852803 8.173539 7.947321 12.764369 9.096514 31 C 4.503732 6.807725 6.584545 11.501012 7.754050 32 H 6.771848 7.996014 7.091469 8.940726 7.186845 33 H 5.693858 7.604664 7.196163 11.288452 8.065649 34 H 2.522471 4.278913 3.262416 7.142188 3.856181 35 H 2.120273 4.255641 4.327229 9.806259 5.702960 36 H 3.489925 1.079692 2.208382 6.599955 2.934400 37 H 4.817355 2.737931 2.724185 4.589582 2.159709 38 H 6.862700 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877934 4.636271 2.673106 3.405342 40 H 3.772838 4.023321 2.683259 4.600322 2.149140 41 H 4.929957 7.191075 6.352620 9.895156 7.004760 42 H 7.641058 10.040345 9.644633 14.016549 10.657952 43 H 6.484417 8.709541 8.627261 13.634102 9.850249 44 H 3.351589 5.078067 4.946069 9.820968 6.065559 45 H 2.564228 3.917448 3.498396 8.054282 4.423324 46 H 2.756052 4.794590 4.179194 8.561108 5.074716 47 H 2.696659 4.495626 4.398061 9.428284 5.583270 48 H 3.437405 5.712072 5.401928 10.235690 6.524952 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043161 9.094180 9.062680 7.972179 6.755461 27 C 8.751701 9.673141 9.446127 8.242709 7.147610 28 C 10.133498 11.059481 10.815941 9.594847 8.519480 29 C 10.860033 11.885007 11.770821 10.608552 9.453292 30 C 10.304269 11.426025 11.472662 10.406421 9.166399 31 C 8.939909 10.082317 10.183426 9.165268 7.896524 32 H 7.977291 8.427384 8.140762 7.360395 6.849424 33 H 9.076994 10.046670 10.108108 9.211324 8.149011 34 H 5.175497 6.058434 5.889979 4.774802 3.598505 35 H 6.796186 8.068380 8.396180 7.547220 6.170879 36 H 2.926054 4.245387 5.259627 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344021 9.150900 8.790034 7.531578 6.537535 42 H 11.939714 12.955281 12.815455 11.634109 10.498754 43 H 11.007170 12.180930 12.313808 11.297213 10.025324 44 H 7.008890 8.169810 8.492930 7.736984 6.502709 45 H 5.355575 6.449328 6.740511 6.029422 4.845730 46 H 6.432137 7.417505 7.287116 6.130099 4.898559 47 H 6.784369 7.936841 8.077410 7.109324 5.797384 48 H 7.829518 8.930539 8.921484 7.809963 6.527725 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555763 5.486424 6.282365 7.062393 7.116573 33 H 3.026002 3.484116 3.852049 3.854809 3.435885 34 H 3.200845 3.615027 5.001345 5.883095 5.640078 35 H 2.739865 4.020295 4.968304 5.018287 4.062169 36 H 7.288103 8.332771 9.610355 10.006589 9.160143 37 H 8.325696 9.172531 10.535561 11.145375 10.466051 38 H 10.066705 10.690397 12.076594 12.870368 12.364802 39 H 8.213281 8.302460 9.607621 10.716237 10.653846 40 H 5.948222 6.225156 7.577983 8.564199 8.370345 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734905 3.973931 4.898694 4.949054 4.018698 45 H 3.456499 4.470853 5.686994 6.109057 5.412058 46 H 3.350392 3.701915 4.812319 5.528508 5.299701 47 H 4.010672 4.736860 5.666159 6.000061 5.444456 48 H 2.669742 3.181408 3.947208 4.292502 3.923323 31 32 33 34 35 31 C 0.000000 32 H 6.411524 0.000000 33 H 2.987844 4.162497 0.000000 34 H 4.436403 4.881042 4.865412 0.000000 35 H 2.792149 7.124611 4.746469 3.537603 0.000000 36 H 7.798880 8.815364 8.533816 5.318124 5.198802 37 H 9.084043 8.440425 9.244471 5.702672 6.800874 38 H 11.008024 9.191827 10.887731 7.081055 8.937802 39 H 9.484282 7.399937 9.493979 5.053159 8.091923 40 H 7.156018 6.464253 7.559723 2.810596 5.629114 41 H 3.371465 5.128758 4.055777 3.180201 4.515088 42 H 3.388367 7.825331 4.616140 6.935452 6.025881 43 H 2.133801 7.914519 3.969288 6.558044 4.529360 44 H 2.787712 5.163009 2.714202 3.617902 2.592938 45 H 4.094697 4.590166 3.807014 2.510074 3.091226 46 H 4.293678 7.291128 6.156095 2.657891 3.062331 47 H 4.447398 8.528207 6.766029 3.933975 2.517892 48 H 3.119820 7.773041 5.643902 3.751420 2.484801 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712101 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267794 8.877818 10.191175 7.486498 5.567700 42 H 11.068911 12.228511 13.944776 11.703264 9.590512 43 H 9.643806 11.082711 13.086135 11.599315 9.274020 44 H 5.965962 7.004307 8.971526 8.267244 6.075401 45 H 4.824972 5.459907 7.269909 6.604372 4.538203 46 H 5.807204 6.867854 8.445877 6.358126 4.011343 47 H 5.388598 6.974381 8.872156 7.525461 5.128688 48 H 6.710527 8.108407 9.923095 8.076562 5.683616 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466647 5.945777 4.491584 0.000000 45 H 4.550921 7.164019 6.059302 1.779292 0.000000 46 H 3.530790 6.493094 6.136210 4.755734 4.369444 47 H 4.902371 6.922412 6.029092 4.927145 4.844578 48 H 3.520057 5.196633 4.635352 4.446890 4.747884 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722976 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219661781 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000007 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 49. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2766 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2397 2226. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000111 -0.000004344 -0.000002133 2 9 -0.000001201 -0.000001852 -0.000000531 3 9 0.000001945 0.000004360 0.000001546 4 8 0.000000689 0.000001243 0.000000310 5 7 -0.000002931 0.000001041 0.000001275 6 7 -0.000002926 0.000001884 0.000002016 7 7 -0.000004224 0.000003043 0.000002755 8 7 0.000000819 -0.000001089 -0.000001015 9 7 0.000001161 0.000001516 0.000000331 10 6 -0.000003763 0.000003359 0.000002736 11 6 -0.000003366 0.000002063 0.000002089 12 6 -0.000001925 -0.000000482 0.000000542 13 6 0.000000092 0.000000065 -0.000000030 14 6 0.000000829 -0.000001513 -0.000000913 15 6 0.000002913 -0.000001199 -0.000001438 16 6 0.000000523 -0.000002341 -0.000001378 17 6 -0.000000142 -0.000003884 -0.000001965 18 6 0.000000368 -0.000002370 -0.000001150 19 6 0.000001181 0.000000938 0.000000231 20 6 0.000000593 -0.000001469 -0.000000811 21 6 -0.000000095 -0.000002174 -0.000000978 22 6 -0.000000055 -0.000001486 -0.000000743 23 6 0.000000844 0.000000120 -0.000000244 24 6 0.000001675 0.000000954 -0.000000101 25 6 0.000001539 0.000000057 -0.000000388 26 6 0.000000125 0.000000674 0.000000190 27 6 0.000000978 0.000002304 0.000000828 28 6 0.000001260 0.000002797 0.000001000 29 6 0.000000549 0.000001858 0.000000740 30 6 -0.000000268 0.000000285 0.000000195 31 6 -0.000000260 -0.000000328 0.000000024 32 1 -0.000004092 0.000004198 0.000003352 33 1 -0.000003468 0.000001271 0.000001770 34 1 0.000000781 0.000000959 0.000000285 35 1 0.000000341 -0.000002523 -0.000001344 36 1 -0.000000244 -0.000004888 -0.000002305 37 1 -0.000000910 -0.000003466 -0.000001432 38 1 -0.000000585 -0.000002119 -0.000000860 39 1 0.000002357 0.000002162 0.000000343 40 1 0.000002066 0.000000796 -0.000000294 41 1 0.000001511 0.000003048 0.000001014 42 1 0.000000735 0.000002351 0.000000914 43 1 -0.000000728 -0.000000547 -0.000000052 44 1 -0.000002532 -0.000001236 0.000000020 45 1 -0.000002316 -0.000000814 0.000000308 46 1 0.000003408 -0.000000213 -0.000001151 47 1 0.000003500 -0.000002255 -0.000002236 48 1 0.000003142 -0.000000752 -0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004888 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000062 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= -7.28D-12 DEPred=-8.79D-12 R= 8.28D-01 Trust test= 8.28D-01 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-6.48731698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90658 0.00000 0.00000 -0.00000 -0.00000 1.90658 A17 1.85649 -0.00000 0.00000 0.00000 0.00000 1.85649 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 -0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 -0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 -0.00000 0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 -0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 -0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A59 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2.12474 A78 2.07846 -0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 0.00000 0.00000 0.00000 0.00000 2.12511 A80 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A81 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14029 A85 3.14339 0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D2 3.12151 -0.00000 0.00000 -0.00000 -0.00000 3.12150 D3 0.00742 0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 0.00000 0.00000 0.00000 0.00000 -3.11002 D5 1.18029 -0.00000 0.00000 -0.00001 -0.00001 1.18028 D6 -0.94343 -0.00000 0.00000 -0.00002 -0.00002 -0.94344 D7 -3.03976 -0.00000 0.00000 -0.00002 -0.00002 -3.03978 D8 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D9 3.08010 0.00000 0.00000 -0.00000 -0.00000 3.08010 D10 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D11 3.13775 -0.00000 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3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.586320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963344 7.934002 6.651639 2 9 0 -2.033485 10.791887 2.892936 3 9 0 2.330435 9.570817 -0.073275 4 8 0 1.107543 8.410840 4.416127 5 7 0 1.139982 11.152630 5.064390 6 7 0 2.168739 10.875924 5.890120 7 7 0 2.738523 12.508548 4.434599 8 7 0 -0.478879 7.355813 6.488331 9 7 0 3.707004 4.241665 12.056715 10 6 0 3.100278 11.713532 5.476465 11 6 0 1.500070 12.121403 4.200883 12 6 0 -0.086703 10.387084 5.130328 13 6 0 -0.047048 9.169790 4.171169 14 6 0 -1.327768 8.298334 4.357737 15 6 0 -1.293601 7.068914 3.440058 16 6 0 -1.457883 7.852546 5.790806 17 6 0 -2.195269 7.250141 8.027591 18 6 0 -0.874473 7.014121 7.766722 19 6 0 2.936076 4.713985 11.333919 20 6 0 0.108863 6.431825 8.698280 21 6 0 -0.140706 6.388297 10.075658 22 6 0 0.780885 5.823546 10.942998 23 6 0 1.975857 5.299549 10.436795 24 6 0 2.241278 5.346968 9.064422 25 6 0 1.310562 5.910780 8.204371 26 6 0 0.048637 9.668731 2.734307 27 6 0 1.163739 9.371496 1.952153 28 6 0 1.248237 9.869672 0.660841 29 6 0 0.260974 10.664940 0.101220 30 6 0 -0.856147 10.968313 0.872959 31 6 0 -0.940071 10.468422 2.161389 32 1 0 4.072575 11.757379 5.945560 33 1 0 0.833760 12.504643 3.439956 34 1 0 1.010900 8.011562 5.298144 35 1 0 -2.196965 8.913807 4.110615 36 1 0 -2.752091 7.042105 8.928926 37 1 0 -1.053375 6.815295 10.477745 38 1 0 0.587743 5.792817 12.009295 39 1 0 3.170499 4.941040 8.680810 40 1 0 1.505592 5.945984 7.138820 41 1 0 1.961104 8.762109 2.357482 42 1 0 0.371484 11.034064 -0.911216 43 1 0 -1.661413 11.585861 0.492826 44 1 0 -0.929922 11.037473 4.890372 45 1 0 -0.180559 10.044674 6.162648 46 1 0 -0.400351 6.477148 3.649381 47 1 0 -2.176664 6.447444 3.604252 48 1 0 -1.273977 7.375089 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812484 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668727 4.225583 4.795387 0.000000 5 N 5.451258 3.862156 5.505898 2.817572 0.000000 6 N 5.964318 5.162254 6.106679 3.061933 1.347864 7 N 7.638915 5.300538 5.396084 4.410402 2.188717 8 N 2.556078 5.210592 7.473496 2.814932 4.366250 9 N 9.345680 12.642526 13.320340 9.083931 10.160888 10 C 7.241090 5.820616 5.998625 4.000385 2.080186 11 C 6.592617 3.995541 5.046129 3.737470 1.346784 12 C 4.075176 2.993284 5.795371 2.416991 1.447469 13 C 4.023019 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976824 5.885195 2.438608 3.838770 15 C 3.721650 3.835010 5.633529 2.918727 5.023696 16 C 1.736111 4.167577 7.189663 2.963587 4.262293 17 C 1.717803 6.239777 9.565122 5.029757 5.927384 18 C 2.540270 6.274442 8.847241 4.135903 5.337404 19 C 8.191179 11.527690 12.412884 8.053951 9.164557 20 C 3.985440 7.569797 9.577516 4.821897 6.046020 21 C 4.698978 8.635145 10.919515 6.138331 7.032201 22 C 6.073635 9.869579 11.738884 7.028573 7.942677 23 C 6.757474 10.156299 11.350375 6.832462 7.988741 24 C 6.293040 9.274049 10.067092 5.681488 7.135742 25 C 4.977014 7.951050 9.107987 4.543381 6.112738 26 C 5.237060 2.371049 3.619214 2.352039 2.970232 27 C 6.417505 3.622820 2.345904 2.645220 3.585949 28 C 7.574556 4.074608 1.341414 4.031148 4.587913 29 C 7.795014 3.615845 2.347386 4.941262 5.063947 30 C 6.858605 2.344686 3.605920 4.790697 4.646138 31 C 5.538887 1.354749 4.061480 3.675624 3.636232 32 H 8.038713 6.894538 6.636450 4.725452 3.121263 33 H 6.754529 3.384355 4.815616 4.217474 2.135532 34 H 4.199117 4.773208 5.746702 0.972994 3.152398 35 H 2.829162 2.244249 6.199512 3.356499 4.130040 36 H 2.454820 7.142159 10.642653 6.093895 6.854143 37 H 4.420245 8.619932 11.417841 6.630124 7.275143 38 H 6.774907 10.722385 12.778840 8.048629 8.790009 39 H 7.120350 9.737215 9.938538 5.872208 7.468959 40 H 4.915379 7.350876 8.113821 3.694187 5.616591 41 H 6.586025 4.512588 2.588242 2.256097 3.703537 42 H 8.827698 4.507116 2.584710 5.983617 6.025987 43 H 7.277505 2.555261 4.507296 5.756749 5.379099 44 H 4.107116 2.295194 6.117090 3.357881 2.080396 45 H 3.526746 3.831799 6.739167 2.716423 2.043910 46 H 4.207720 4.675074 5.557531 2.569205 5.122013 47 H 3.480703 4.404617 6.602545 3.911532 5.938933 48 H 4.616651 3.535902 4.887646 3.292832 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445100 6.412500 0.000000 9 N 9.187304 11.286096 7.630625 0.000000 10 C 1.319265 1.359560 5.729219 9.974798 0.000000 11 C 2.202693 1.318435 5.644422 11.343497 2.086656 12 C 2.429664 3.600910 3.344633 10.006659 3.469312 13 C 3.282590 4.356157 2.974260 10.028018 4.252068 14 C 4.606271 5.853762 2.479595 10.053843 5.702870 15 C 5.699467 6.843738 3.168288 10.355972 6.710111 16 C 4.722612 6.413070 1.300666 8.886851 5.981877 17 C 6.062973 8.056223 2.307917 7.753812 7.380577 18 C 5.262727 7.371940 1.381134 6.861521 6.567220 19 C 8.257921 10.411285 6.490062 1.157518 9.128548 20 C 5.646137 7.875319 2.466388 5.387253 6.872050 21 C 6.556758 8.807326 3.730867 4.830889 7.746914 22 C 7.279027 9.533145 4.876363 3.507831 8.363880 23 C 7.197598 9.411572 5.083731 2.596176 8.185864 24 C 6.375799 8.542291 4.250995 3.510536 7.358291 25 C 5.544807 7.731804 2.869671 4.834194 6.657063 26 C 3.988897 4.265095 4.440783 11.390521 4.584011 27 C 4.333696 4.299254 5.228583 11.614023 4.653611 28 C 5.404186 4.840028 6.577389 12.945498 5.479061 29 C 6.098807 5.321214 7.231382 14.002409 6.168829 30 C 5.859213 5.289542 6.687666 13.825575 6.115629 31 C 4.871776 4.781386 5.350089 12.581148 5.372565 32 H 2.098720 2.151035 6.354850 9.693597 1.080432 33 H 3.230820 2.148826 6.125851 12.279286 3.148068 34 H 3.145727 4.894208 2.016431 8.195083 4.254630 35 H 5.106458 6.114423 3.321550 10.946518 6.145306 36 H 6.938809 8.956997 3.349986 7.703599 8.245722 37 H 6.922213 9.127499 4.066649 5.637191 8.139923 38 H 8.110600 10.349054 5.836239 3.483979 9.167637 39 H 6.634329 8.688158 4.894492 3.489082 7.492623 40 H 5.128677 7.204177 2.519698 5.651248 6.210560 41 H 4.121997 4.353688 4.999509 10.842402 4.442597 42 H 7.036570 6.029487 8.306981 15.014314 6.979289 43 H 6.656189 5.978993 7.432211 14.713281 6.893958 44 H 3.259953 3.978602 4.038753 10.910571 4.128325 45 H 2.506881 4.192597 2.724892 9.139370 3.744306 46 H 5.565103 6.844479 2.972853 9.620344 6.558381 47 H 6.612046 7.847644 3.467783 10.532196 7.686545 48 H 6.028857 6.828324 4.173125 11.315526 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823323 3.914571 2.549920 1.534528 0.000000 16 C 5.431434 2.956391 2.519684 1.506435 2.483362 17 C 7.213072 4.762414 4.813719 3.913962 4.678815 18 C 6.666182 4.352934 4.273118 3.670948 4.347263 19 C 10.383263 8.933409 8.947525 8.927209 9.260071 20 C 7.384669 5.330347 5.292966 4.938429 5.479205 21 C 8.371000 6.359993 6.527516 6.144265 6.769313 22 C 9.253991 7.440814 7.598716 7.344159 7.883435 23 C 9.254764 7.635166 7.637340 7.540663 7.923026 24 C 8.372357 6.804363 6.617727 6.603146 6.862502 25 C 7.391594 5.607083 5.360127 5.240019 5.551722 26 C 3.205168 2.505047 1.524031 2.531403 3.009773 27 C 3.568178 3.563120 2.535888 3.625758 3.681611 28 C 4.203048 4.693196 3.806574 4.771996 4.693530 29 C 4.523702 5.048764 4.346820 5.122779 5.147421 30 C 4.237506 4.365210 3.842853 4.415301 4.688994 31 C 3.584156 3.090219 2.554047 3.111837 3.649195 32 H 3.129567 4.454425 5.178356 6.606806 7.553481 33 H 1.081597 2.861585 3.525868 4.817422 5.837192 34 H 4.281829 2.622213 1.931532 2.536922 3.106733 35 H 4.895394 2.768314 2.165950 1.093334 2.160867 36 H 8.138459 5.720360 5.872013 4.950008 5.679400 37 H 8.606617 6.502845 6.806558 6.303110 7.046351 38 H 10.092306 8.299539 8.558219 8.276058 8.865647 39 H 8.626569 7.271498 6.969346 7.084829 7.205659 40 H 6.838662 5.127651 4.648716 4.614749 4.772557 41 H 3.859473 3.810870 2.736483 3.877213 3.825177 42 H 5.346922 6.093339 5.429672 6.175236 6.117884 43 H 4.902190 5.042143 4.687620 5.084947 5.405947 44 H 2.748665 1.091605 2.187455 2.818663 4.240888 45 H 3.314489 1.091668 2.179274 2.761068 4.184078 46 H 5.981085 4.192753 2.765394 2.163005 1.091741 47 H 6.787352 4.713555 3.502545 2.171211 1.092239 48 H 5.787572 4.240500 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721980 1.400483 22 C 5.972772 4.403665 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237270 5.764051 10.336350 6.786026 27 C 4.890334 7.259065 6.597025 10.623141 7.434020 28 C 6.140719 8.543341 7.946924 11.972656 8.815746 29 C 6.575365 8.973368 8.566075 12.990134 9.583937 30 C 5.852803 8.173542 7.947322 12.764374 9.096516 31 C 4.503732 6.807729 6.584547 11.501016 7.754052 32 H 6.771826 7.995993 7.091432 8.940662 7.186794 33 H 5.693868 7.604683 7.196165 11.288434 8.065641 34 H 2.522478 4.278921 3.262422 7.142192 3.856185 35 H 2.120273 4.255641 4.327229 9.806260 5.702959 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817355 2.737931 2.724185 4.589582 2.159709 38 H 6.862701 5.071776 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772838 4.023321 2.683260 4.600322 2.149140 41 H 4.929958 7.191078 6.352624 9.895165 7.004765 42 H 7.641057 10.040347 9.644634 14.016557 10.657954 43 H 6.484416 8.709543 8.627261 13.634107 9.850250 44 H 3.351609 5.078102 4.946092 9.820985 6.065577 45 H 2.564224 3.917458 3.498402 8.054297 4.423333 46 H 2.756047 4.794577 4.179190 8.561111 5.074715 47 H 2.696661 4.495620 4.398066 9.428296 5.583279 48 H 3.437404 5.712067 5.401927 10.235693 6.524953 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043167 9.094187 9.062684 7.972180 6.755460 27 C 8.751708 9.673150 9.446134 8.242711 7.147611 28 C 10.133505 11.059489 10.815948 9.594850 8.519480 29 C 10.860039 11.885014 11.770827 10.608554 9.453292 30 C 10.304274 11.426031 11.472666 10.406422 9.166398 31 C 8.939914 10.082322 10.183429 9.165268 7.896523 32 H 7.977249 8.427335 8.140699 7.360320 6.849355 33 H 9.076994 10.046666 10.108092 9.211299 8.148989 34 H 5.175503 6.058440 5.889982 4.774802 3.598505 35 H 6.796186 8.068380 8.396181 7.547221 6.170879 36 H 2.926054 4.245385 5.259625 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344030 9.150910 8.790041 7.531581 6.537537 42 H 11.939720 12.955289 12.815461 11.634111 10.498754 43 H 11.007175 12.180935 12.313812 11.297213 10.025323 44 H 7.008915 8.169833 8.492946 7.736992 6.502717 45 H 5.355589 6.449344 6.740524 6.029430 4.845735 46 H 6.432134 7.417504 7.287118 6.130104 4.898564 47 H 6.784374 7.936847 8.077422 7.109340 5.797400 48 H 7.829518 8.930539 8.921486 7.809967 6.527729 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555778 5.486444 6.282402 7.062438 7.116615 33 H 3.026013 3.484115 3.852057 3.854834 3.435923 34 H 3.200846 3.615029 5.001348 5.883097 5.640080 35 H 2.739865 4.020295 4.968303 5.018285 4.062167 36 H 7.288109 8.332775 9.610358 10.006592 9.160147 37 H 8.325704 9.172539 10.535570 11.145383 10.466057 38 H 10.066714 10.690408 12.076605 12.870378 12.364811 39 H 8.213281 8.302461 9.607622 10.716237 10.653845 40 H 5.948218 6.225152 7.577979 8.564195 8.370341 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949040 4.018685 45 H 3.456499 4.470859 5.687000 6.109059 5.412055 46 H 3.350396 3.701920 4.812321 5.528509 5.299701 47 H 4.010668 4.736856 5.666150 6.000049 5.444444 48 H 2.669735 3.181398 3.947197 4.292490 3.923314 31 32 33 34 35 31 C 0.000000 32 H 6.411551 0.000000 33 H 2.987877 4.162497 0.000000 34 H 4.436404 4.880998 4.865390 0.000000 35 H 2.792148 7.124609 4.746491 3.537608 0.000000 36 H 7.798886 8.815347 8.533841 5.318132 5.198802 37 H 9.084049 8.440395 9.244481 5.702679 6.800874 38 H 11.008031 9.191786 10.887732 7.081062 8.937803 39 H 9.484281 7.399852 9.493945 5.053158 8.091924 40 H 7.156014 6.464177 7.559693 2.810591 5.629114 41 H 3.371464 5.128767 4.055763 3.180204 4.515088 42 H 3.388367 7.825384 4.616167 6.935454 6.025878 43 H 2.133801 7.914565 3.969335 6.558045 4.529358 44 H 2.787700 5.163009 2.714198 3.617900 2.592947 45 H 4.094692 4.590167 3.807013 2.510077 3.091212 46 H 4.293680 7.291114 6.156102 2.657908 3.062330 47 H 4.447389 8.528196 6.766040 3.933993 2.517888 48 H 3.119814 7.773033 5.643911 3.751427 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712100 2.466653 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877828 10.191187 7.486500 5.567696 42 H 11.068913 12.228519 13.944786 11.703264 9.590508 43 H 9.643810 11.082717 13.086142 11.599314 9.274016 44 H 5.966002 7.004339 8.971554 8.267246 6.075401 45 H 4.824985 5.459923 7.269928 6.604378 4.538201 46 H 5.807189 6.867848 8.445875 6.358135 4.011352 47 H 5.388589 6.974382 8.872161 7.525480 5.128708 48 H 6.710520 8.108405 9.923095 8.076567 5.683621 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945763 4.491572 0.000000 45 H 4.550932 7.164022 6.059296 1.779292 0.000000 46 H 3.530796 6.493093 6.136209 4.755740 4.369447 47 H 4.902370 6.922398 6.029077 4.927152 4.844573 48 H 3.520049 5.196620 4.635343 4.446888 4.747877 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215115593 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000001 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2578 2506. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000045 -0.000004169 -0.000002094 2 9 -0.000001162 -0.000001841 -0.000000584 3 9 0.000002058 0.000004358 0.000001498 4 8 0.000000775 0.000001203 0.000000216 5 7 -0.000002854 0.000001140 0.000001411 6 7 -0.000002937 0.000001942 0.000001833 7 7 -0.000004009 0.000003238 0.000002933 8 7 0.000000642 -0.000001540 -0.000000931 9 7 0.000001236 0.000001601 0.000000415 10 6 -0.000003746 0.000003307 0.000002738 11 6 -0.000003609 0.000001713 0.000001999 12 6 -0.000002122 -0.000000477 0.000000496 13 6 -0.000000116 0.000000170 0.000000117 14 6 0.000000975 -0.000001542 -0.000001055 15 6 0.000002859 -0.000001162 -0.000001437 16 6 0.000000642 -0.000002224 -0.000001263 17 6 -0.000000012 -0.000003985 -0.000001928 18 6 0.000000519 -0.000002116 -0.000001240 19 6 0.000000854 0.000000979 -0.000000113 20 6 0.000000581 -0.000001469 -0.000000930 21 6 -0.000000167 -0.000002247 -0.000001019 22 6 0.000000240 -0.000001553 -0.000000759 23 6 0.000000962 0.000000102 -0.000000168 24 6 0.000001594 0.000000851 0.000000183 25 6 0.000001482 0.000000116 -0.000000400 26 6 0.000000259 0.000000650 0.000000335 27 6 0.000001102 0.000002201 0.000000758 28 6 0.000001032 0.000002836 0.000001104 29 6 0.000000633 0.000001888 0.000000703 30 6 -0.000000165 0.000000236 0.000000235 31 6 -0.000000451 -0.000000265 -0.000000047 32 1 -0.000004082 0.000004235 0.000003332 33 1 -0.000003511 0.000001305 0.000001707 34 1 0.000000673 0.000000847 0.000000183 35 1 0.000000321 -0.000002464 -0.000001339 36 1 -0.000000262 -0.000004866 -0.000002311 37 1 -0.000000888 -0.000003406 -0.000001415 38 1 -0.000000575 -0.000002042 -0.000000879 39 1 0.000002295 0.000002169 0.000000331 40 1 0.000002042 0.000000768 -0.000000265 41 1 0.000001524 0.000003028 0.000001040 42 1 0.000000731 0.000002368 0.000000963 43 1 -0.000000720 -0.000000529 -0.000000028 44 1 -0.000002603 -0.000001271 0.000000176 45 1 -0.000002196 -0.000000786 0.000000270 46 1 0.000003472 -0.000000206 -0.000001184 47 1 0.000003513 -0.000002279 -0.000002209 48 1 0.000003124 -0.000000810 -0.000001377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004866 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000080 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= 4.55D-13 DEPred=-1.59D-11 R=-2.87D-02 Trust test=-2.87D-02 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.21624105D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -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 0.000196 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.245902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963327 7.934054 6.651657 2 9 0 -2.033487 10.791871 2.892927 3 9 0 2.330462 9.570836 -0.073256 4 8 0 1.107549 8.410843 4.416133 5 7 0 1.139963 11.152646 5.064381 6 7 0 2.168733 10.875956 5.890100 7 7 0 2.738473 12.508594 4.434578 8 7 0 -0.478881 7.355793 6.488328 9 7 0 3.706991 4.241618 12.056703 10 6 0 3.100253 11.713582 5.476439 11 6 0 1.500025 12.121428 4.200873 12 6 0 -0.086710 10.387080 5.130329 13 6 0 -0.047045 9.169786 4.171172 14 6 0 -1.327761 8.298324 4.357736 15 6 0 -1.293579 7.068898 3.440066 16 6 0 -1.457879 7.852546 5.790809 17 6 0 -2.195257 7.250186 8.027608 18 6 0 -0.874469 7.014127 7.766727 19 6 0 2.936065 4.713944 11.333909 20 6 0 0.108862 6.431816 8.698281 21 6 0 -0.140687 6.388324 10.075665 22 6 0 0.780901 5.823562 10.943001 23 6 0 1.975848 5.299517 10.436789 24 6 0 2.241248 5.346900 9.064411 25 6 0 1.310535 5.910724 8.204363 26 6 0 0.048643 9.668727 2.734310 27 6 0 1.163752 9.371500 1.952162 28 6 0 1.248256 9.869680 0.660853 29 6 0 0.260992 10.664944 0.101226 30 6 0 -0.856137 10.968306 0.872959 31 6 0 -0.940067 10.468412 2.161386 32 1 0 4.072554 11.757446 5.945524 33 1 0 0.833701 12.504658 3.439952 34 1 0 1.010902 8.011555 5.298145 35 1 0 -2.196960 8.913790 4.110606 36 1 0 -2.752074 7.042175 8.928952 37 1 0 -1.053335 6.815360 10.477757 38 1 0 0.587776 5.792862 12.009301 39 1 0 3.170450 4.940936 8.680792 40 1 0 1.505550 5.945903 7.138809 41 1 0 1.961119 8.762119 2.357497 42 1 0 0.371507 11.034071 -0.911208 43 1 0 -1.661404 11.585850 0.492821 44 1 0 -0.929939 11.037457 4.890377 45 1 0 -0.180555 10.044672 6.162651 46 1 0 -0.400327 6.477139 3.649398 47 1 0 -2.176639 6.447423 3.604259 48 1 0 -1.273951 7.375066 2.391701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812461 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668718 4.225584 4.795384 0.000000 5 N 5.451217 3.862144 5.505881 2.817582 0.000000 6 N 5.964294 5.162244 6.106644 3.061940 1.347864 7 N 7.638873 5.300512 5.396060 4.410422 2.188717 8 N 2.556078 5.210599 7.473499 2.814939 4.366277 9 N 9.345680 12.642535 13.320333 9.083933 10.160930 10 C 7.241062 5.820598 5.998587 4.000401 2.080187 11 C 6.592568 3.995516 5.046120 3.737488 1.346784 12 C 4.075132 2.993287 5.795366 2.416991 1.447469 13 C 4.023002 2.865488 4.881449 1.403242 2.477609 14 C 2.840747 2.976826 5.885199 2.438607 3.838771 15 C 3.721676 3.835016 5.633541 2.918722 5.023696 16 C 1.736110 4.167575 7.189666 2.963587 4.262293 17 C 1.717803 6.239764 9.565121 5.029752 5.927360 18 C 2.540270 6.274440 8.847241 4.135903 5.337411 19 C 8.191179 11.527698 12.412879 8.053953 9.164598 20 C 3.985440 7.569800 9.577516 4.821900 6.046043 21 C 4.698979 8.635140 10.919503 6.138321 7.032197 22 C 6.073636 9.869578 11.738871 7.028565 7.942684 23 C 6.757474 10.156307 11.350372 6.832466 7.988779 24 C 6.293039 9.274065 10.067102 5.681506 7.135808 25 C 4.977013 7.951065 9.107999 4.543401 6.112801 26 C 5.237047 2.371049 3.619214 2.352038 2.970223 27 C 6.417499 3.622820 2.345904 2.645217 3.585938 28 C 7.574551 4.074608 1.341414 4.031145 4.587896 29 C 7.795008 3.615845 2.347386 4.941260 5.063927 30 C 6.858593 2.344686 3.605920 4.790696 4.646119 31 C 5.538871 1.354749 4.061481 3.675623 3.636218 32 H 8.038692 6.894521 6.636404 4.725468 3.121263 33 H 6.754472 3.384323 4.815624 4.217492 2.135533 34 H 4.199107 4.773210 5.746698 0.972994 3.152421 35 H 2.829159 2.244249 6.199512 3.356498 4.130039 36 H 2.454820 7.142141 10.642651 6.093888 6.854110 37 H 4.420247 8.619918 11.417819 6.630104 7.275112 38 H 6.774908 10.722378 12.778819 8.048615 8.790001 39 H 7.120348 9.737237 9.938557 5.872234 7.469046 40 H 4.915376 7.350898 8.113846 3.694225 5.616679 41 H 6.586021 4.512588 2.588241 2.256094 3.703531 42 H 8.827692 4.507116 2.584710 5.983614 6.025965 43 H 7.277492 2.555260 4.507296 5.756748 5.379078 44 H 4.107054 2.295198 6.117094 3.357882 2.080394 45 H 3.526707 3.831809 6.739159 2.716420 2.043910 46 H 4.207747 4.675080 5.557546 2.569198 5.122015 47 H 3.480745 4.404624 6.602558 3.911528 5.938934 48 H 4.616675 3.535913 4.887659 3.292826 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445142 6.412536 0.000000 9 N 9.187365 11.286173 7.630623 0.000000 10 C 1.319266 1.359559 5.729262 9.974881 0.000000 11 C 2.202693 1.318435 5.644447 11.343551 2.086656 12 C 2.429665 3.600910 3.344647 10.006674 3.469313 13 C 3.282590 4.356160 2.974267 10.028022 4.252070 14 C 4.606278 5.853763 2.479593 10.053838 5.702875 15 C 5.699470 6.843741 3.168271 10.355947 6.710116 16 C 4.722624 6.413074 1.300666 8.886850 5.981889 17 C 6.062966 8.056203 2.307917 7.753812 7.380568 18 C 5.262750 7.371956 1.381134 6.861521 6.567245 19 C 8.257981 10.411358 6.490060 1.157518 9.128628 20 C 5.646179 7.875357 2.466388 5.387253 6.872099 21 C 6.556769 8.807334 3.730866 4.830888 7.746932 22 C 7.279050 9.533169 4.876361 3.507831 8.363912 23 C 7.197656 9.411638 5.083730 2.596175 8.185939 24 C 6.375890 8.542391 4.250995 3.510536 7.358401 25 C 5.544894 7.731894 2.869671 4.834194 6.657163 26 C 3.988884 4.265084 4.440787 11.390523 4.583997 27 C 4.333673 4.299243 5.228586 11.614021 4.653591 28 C 5.404155 4.840002 6.577392 12.945495 5.479027 29 C 6.098775 5.321175 7.231387 14.002408 6.168789 30 C 5.859187 5.289503 6.687671 13.825577 6.115593 31 C 4.871759 4.781360 5.350095 12.581152 5.372541 32 H 2.098721 2.151035 6.354899 9.693700 1.080432 33 H 3.230820 2.148826 6.125869 12.279332 3.148068 34 H 3.145756 4.894243 2.016436 8.195085 4.254666 35 H 5.106463 6.114415 3.321552 10.946518 6.145307 36 H 6.938792 8.956965 3.349986 7.703601 8.245703 37 H 6.922194 9.127472 4.066647 5.637191 8.139905 38 H 8.110604 10.349057 5.836237 3.483978 9.167648 39 H 6.634445 8.688290 4.894492 3.489082 7.492766 40 H 5.128793 7.204296 2.519699 5.651248 6.210691 41 H 4.121977 4.353691 4.999511 10.842398 4.442585 42 H 7.036534 6.029442 8.306986 15.014312 6.979242 43 H 6.656163 5.978948 7.432216 14.713285 6.893920 44 H 3.259954 3.978598 4.038756 10.910581 4.128324 45 H 2.506885 4.192597 2.724910 9.139381 3.744308 46 H 5.565106 6.844489 2.972831 9.620311 6.558389 47 H 6.612052 7.847646 3.467762 10.532164 7.686552 48 H 6.028856 6.828324 4.173111 11.315500 6.889992 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332641 1.550278 0.000000 14 C 4.757846 2.549512 1.560284 0.000000 15 C 5.823324 3.914570 2.549920 1.534527 0.000000 16 C 5.431431 2.956383 2.519682 1.506435 2.483362 17 C 7.213043 4.762384 4.813707 3.913962 4.678828 18 C 6.666187 4.352927 4.273115 3.670947 4.347258 19 C 10.383315 8.933423 8.947529 8.927204 9.260046 20 C 7.384693 5.330351 5.292968 4.938427 5.479192 21 C 8.370997 6.359977 6.527506 6.144261 6.769307 22 C 9.254001 7.440807 7.598709 7.344155 7.883423 23 C 9.254810 7.635179 7.637345 7.540660 7.923004 24 C 8.372433 6.804396 6.617743 6.603144 6.862473 25 C 7.391663 5.607116 5.360144 5.240017 5.551694 26 C 3.205161 2.505047 1.524031 2.531404 3.009777 27 C 3.568176 3.563117 2.535887 3.625759 3.681618 28 C 4.203035 4.693193 3.806573 4.771999 4.693541 29 C 4.523677 5.048761 4.346820 5.122783 5.147435 30 C 4.237476 4.365208 3.842852 4.415304 4.689006 31 C 3.584134 3.090219 2.554047 3.111839 3.649204 32 H 3.129568 4.454427 5.178359 6.606814 7.553488 33 H 1.081597 2.861584 3.525870 4.817415 5.837191 34 H 4.281857 2.622220 1.931533 2.536917 3.106717 35 H 4.895384 2.768316 2.165949 1.093334 2.160867 36 H 8.138419 5.720322 5.871999 4.950008 5.679418 37 H 8.606583 6.502810 6.806538 6.303106 7.046354 38 H 10.092299 8.299520 8.558206 8.276054 8.865639 39 H 8.626671 7.271545 6.969370 7.084826 7.205622 40 H 6.838758 5.127703 4.648747 4.614748 4.772520 41 H 3.859482 3.810866 2.736482 3.877215 3.825181 42 H 5.346893 6.093335 5.429671 6.175241 6.117899 43 H 4.902155 5.042141 4.687620 5.084950 5.405960 44 H 2.748660 1.091606 2.187453 2.818656 4.240884 45 H 3.314488 1.091668 2.179275 2.761075 4.184080 46 H 5.981091 4.192750 2.765394 2.163005 1.091741 47 H 6.787351 4.713554 3.502545 2.171211 1.092239 48 H 5.787573 4.240502 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738444 6.610190 5.704016 0.000000 20 C 3.595350 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026318 2.502250 3.721979 1.400482 22 C 5.972771 4.403668 3.774442 2.455359 2.420821 23 C 6.316135 5.196862 4.265375 1.438658 2.791083 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486618 3.724068 1.399826 26 C 3.861386 6.237261 5.764049 10.336353 6.786028 27 C 4.890335 7.259060 6.597024 10.623140 7.434020 28 C 6.140720 8.543337 7.946924 11.972654 8.815746 29 C 6.575367 8.973364 8.566075 12.990134 9.583938 30 C 5.852803 8.173534 7.947321 12.764377 9.096518 31 C 4.503731 6.807719 6.584545 11.501021 7.754054 32 H 6.771844 7.995993 7.091466 8.940762 7.186853 33 H 5.693857 7.604646 7.196162 11.288477 8.065657 34 H 2.522475 4.278914 3.262421 7.142195 3.856187 35 H 2.120274 4.255641 4.327230 9.806261 5.702961 36 H 3.489926 1.079692 2.208382 6.599955 2.934399 37 H 4.817354 2.737935 2.724185 4.589582 2.159709 38 H 6.862700 5.071779 4.650708 2.671082 3.405947 39 H 6.184731 5.877933 4.636271 2.673105 3.405342 40 H 3.772837 4.023318 2.683258 4.600322 2.149140 41 H 4.929959 7.191075 6.352622 9.895162 7.004764 42 H 7.641059 10.040343 9.644634 14.016557 10.657955 43 H 6.484416 8.709535 8.627261 13.634112 9.850253 44 H 3.351591 5.078058 4.946075 9.820994 6.065573 45 H 2.564224 3.917428 3.498397 8.054309 4.423337 46 H 2.756048 4.794591 4.179183 8.561079 5.074697 47 H 2.696662 4.495642 4.398062 9.428265 5.583263 48 H 3.437404 5.712079 5.401923 10.235668 6.524940 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407411 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043157 9.094179 9.062687 7.972194 6.755475 27 C 8.751697 9.673139 9.446133 8.242723 7.147624 28 C 10.133493 11.059478 10.815947 9.594861 8.519493 29 C 10.860030 11.885006 11.770828 10.608566 9.453305 30 C 10.304266 11.426024 11.472670 10.406435 9.166412 31 C 8.939907 10.082317 10.183434 9.165282 7.896537 32 H 7.977276 8.427380 8.140791 7.360451 6.849471 33 H 9.076985 10.046669 10.108129 9.211363 8.149045 34 H 5.175494 6.058433 5.889986 4.774819 3.598524 35 H 6.796187 8.068382 8.396182 7.547223 6.170881 36 H 2.926058 4.245389 5.259627 5.274995 4.279019 37 H 1.084880 2.136479 3.387537 3.874042 3.402142 38 H 2.150392 1.084083 2.154745 3.406645 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150989 40 H 3.395725 3.874526 3.393474 2.146625 1.083824 41 H 8.344016 9.150897 8.790039 7.531593 6.537550 42 H 11.939710 12.955280 12.815461 11.634123 10.498767 43 H 11.007168 12.180931 12.313816 11.297227 10.025336 44 H 7.008893 8.169819 8.492953 7.737017 6.502740 45 H 5.355572 6.449334 6.740536 6.029461 4.845768 46 H 6.432123 7.417486 7.287090 6.130067 4.898529 47 H 6.784371 7.936837 8.077394 7.109299 5.797361 48 H 7.829511 8.930527 8.921465 7.809938 6.527703 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403888 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720080 2.392786 1.384552 32 H 5.555763 5.486420 6.282361 7.062392 7.116576 33 H 3.026012 3.484125 3.852059 3.854820 3.435896 34 H 3.200845 3.615026 5.001344 5.883094 5.640078 35 H 2.739863 4.020294 4.968303 5.018286 4.062168 36 H 7.288098 8.332769 9.610353 10.006585 9.160136 37 H 8.325685 9.172519 10.535550 11.145365 10.466040 38 H 10.066700 10.690390 12.076587 12.870362 12.364798 39 H 8.213303 8.302481 9.607641 10.716257 10.653866 40 H 5.948244 6.225179 7.578004 8.564219 8.370363 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734898 3.973922 4.898685 4.949045 4.018691 45 H 3.456500 4.470854 5.686995 6.109057 5.412057 46 H 3.350402 3.701929 4.812334 5.528524 5.299713 47 H 4.010672 4.736862 5.666162 6.000064 5.444457 48 H 2.669741 3.181406 3.947210 4.292508 3.923331 31 32 33 34 35 31 C 0.000000 32 H 6.411526 0.000000 33 H 2.987855 4.162497 0.000000 34 H 4.436404 4.881036 4.865414 0.000000 35 H 2.792148 7.124612 4.746474 3.537606 0.000000 36 H 7.798872 8.815336 8.533792 5.318124 5.198802 37 H 9.084032 8.440384 9.244442 5.702661 6.800875 38 H 11.008020 9.191808 10.887719 7.081049 8.937803 39 H 9.484303 7.400020 9.494034 5.053182 8.091925 40 H 7.156037 6.464323 7.559774 2.810630 5.629116 41 H 3.371465 5.128750 4.055783 3.180199 4.515087 42 H 3.388367 7.825330 4.616150 6.935452 6.025880 43 H 2.133800 7.914523 3.969299 6.558044 4.529359 44 H 2.787706 5.163008 2.714191 3.617904 2.592942 45 H 4.094696 4.590171 3.807011 2.510082 3.091225 46 H 4.293688 7.291124 6.156108 2.657887 3.062331 47 H 4.447398 8.528205 6.766035 3.933977 2.517889 48 H 3.119826 7.773032 5.643912 3.751411 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309969 0.000000 38 H 4.712105 2.466653 0.000000 39 H 6.289124 4.958116 4.298250 0.000000 40 H 4.746976 4.295628 4.958571 2.481847 0.000000 41 H 8.267794 8.877806 10.191167 7.486520 5.567725 42 H 11.068908 12.228500 13.944770 11.703284 9.590531 43 H 9.643798 11.082701 13.086131 11.599335 9.274037 44 H 5.965948 7.004295 8.971529 8.267286 6.075441 45 H 4.824947 5.459885 7.269907 6.604422 4.538254 46 H 5.807208 6.867846 8.445861 6.358089 4.011305 47 H 5.388618 6.974394 8.872158 7.525427 5.128653 48 H 6.710537 8.108406 9.923086 8.076531 5.683588 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466639 5.945768 4.491577 0.000000 45 H 4.550924 7.164019 6.059300 1.779293 0.000000 46 H 3.530803 6.493110 6.136222 4.755736 4.369444 47 H 4.902374 6.922415 6.029092 4.927147 4.844577 48 H 3.520052 5.196639 4.635361 4.446891 4.747882 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367504 0.0722974 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217143466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000010 0.000014 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1107 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2768 371. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000147 -0.000004407 -0.000002092 2 9 -0.000001196 -0.000001867 -0.000000473 3 9 0.000001833 0.000004344 0.000001615 4 8 0.000000691 0.000001395 0.000000631 5 7 -0.000002604 0.000000758 0.000001625 6 7 -0.000003278 0.000002095 0.000002000 7 7 -0.000004053 0.000003312 0.000002779 8 7 0.000001035 -0.000001135 -0.000000921 9 7 0.000001278 0.000001456 0.000000461 10 6 -0.000003880 0.000003104 0.000002640 11 6 -0.000003296 0.000002028 0.000001888 12 6 -0.000001903 -0.000000034 0.000000432 13 6 0.000000246 -0.000000335 -0.000000054 14 6 0.000000650 -0.000001576 -0.000001071 15 6 0.000002878 -0.000001236 -0.000001591 16 6 0.000000620 -0.000002147 -0.000001259 17 6 0.000000044 -0.000003828 -0.000001960 18 6 0.000000306 -0.000002351 -0.000001239 19 6 0.000001104 0.000000979 0.000000130 20 6 0.000000530 -0.000001404 -0.000000906 21 6 -0.000000208 -0.000002203 -0.000000910 22 6 -0.000000294 -0.000001366 -0.000000623 23 6 0.000000971 0.000000065 -0.000000225 24 6 0.000001782 0.000000956 -0.000000283 25 6 0.000001579 0.000000132 -0.000000451 26 6 0.000000188 0.000000732 0.000000210 27 6 0.000000909 0.000002354 0.000000835 28 6 0.000001525 0.000002793 0.000000821 29 6 0.000000432 0.000001831 0.000000849 30 6 -0.000000285 0.000000345 0.000000124 31 6 -0.000000262 -0.000000361 -0.000000043 32 1 -0.000004102 0.000004166 0.000003335 33 1 -0.000003557 0.000001323 0.000001728 34 1 0.000000736 0.000000853 0.000000220 35 1 0.000000327 -0.000002544 -0.000001279 36 1 -0.000000272 -0.000004905 -0.000002342 37 1 -0.000000882 -0.000003522 -0.000001444 38 1 -0.000000615 -0.000002121 -0.000000828 39 1 0.000002383 0.000002150 0.000000305 40 1 0.000002068 0.000000752 -0.000000248 41 1 0.000001503 0.000003026 0.000001009 42 1 0.000000748 0.000002369 0.000000880 43 1 -0.000000721 -0.000000533 -0.000000047 44 1 -0.000002655 -0.000001330 0.000000245 45 1 -0.000002229 -0.000000935 0.000000173 46 1 0.000003429 -0.000000217 -0.000001130 47 1 0.000003533 -0.000002223 -0.000002205 48 1 0.000003108 -0.000000735 -0.000001311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004905 RMS 0.000001855 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 0.000000089 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= 3.87D-11 DEPred=-3.25D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.27799183D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616923D-03 Quartic linear search produced a step of -0.79438. 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 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 -0.00000 0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 -0.00000 2.49305 R11 2.56919 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 0.00000 -0.00000 2.49148 R13 2.45790 0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 -0.00000 0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58296 0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 0.00000 2.61642 R51 2.04782 0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 0.00000 -0.00000 1.56156 A2 1.87388 0.00000 -0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 -0.00000 0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 -0.00000 0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 0.00000 -0.00000 1.92699 A13 2.14271 -0.00000 -0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 -0.00000 0.00000 1.90657 A17 1.85650 0.00000 -0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 0.00000 1.93007 A19 1.91876 -0.00000 -0.00000 0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 3.13849 D100 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D101 -3.10763 -0.00000 -0.00000 0.00000 -0.00000 -3.10763 D102 0.02451 -0.00000 -0.00000 0.00000 -0.00000 0.02451 D103 -0.00061 -0.00000 -0.00000 0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 -0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 -0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 -0.00000 0.00000 3.10529 D107 -3.12983 -0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D109 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 -0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 -0.00000 0.00000 3.13847 D117 -0.00018 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.556775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963347 7.933994 6.651637 2 9 0 -2.033486 10.791885 2.892935 3 9 0 2.330444 9.570828 -0.073267 4 8 0 1.107539 8.410831 4.416123 5 7 0 1.139981 11.152622 5.064394 6 7 0 2.168738 10.875913 5.890122 7 7 0 2.738520 12.508543 4.434608 8 7 0 -0.478882 7.355807 6.488326 9 7 0 3.707013 4.241686 12.056715 10 6 0 3.100276 11.713524 5.476471 11 6 0 1.500068 12.121398 4.200890 12 6 0 -0.086705 10.387076 5.130329 13 6 0 -0.047051 9.169783 4.171168 14 6 0 -1.327773 8.298330 4.357734 15 6 0 -1.293610 7.068913 3.440051 16 6 0 -1.457887 7.852539 5.790803 17 6 0 -2.195271 7.250136 8.027588 18 6 0 -0.874474 7.014117 7.766719 19 6 0 2.936083 4.714000 11.333918 20 6 0 0.108864 6.431825 8.698277 21 6 0 -0.140699 6.388312 10.075658 22 6 0 0.780895 5.823566 10.942998 23 6 0 1.975861 5.299558 10.436793 24 6 0 2.241275 5.346961 9.064418 25 6 0 1.310556 5.910769 8.204367 26 6 0 0.048636 9.668729 2.734308 27 6 0 1.163741 9.371497 1.952155 28 6 0 1.248243 9.869679 0.660846 29 6 0 0.260982 10.664950 0.101225 30 6 0 -0.856142 10.968319 0.872963 31 6 0 -0.940070 10.468422 2.161389 32 1 0 4.072573 11.757371 5.945566 33 1 0 0.833757 12.504640 3.439964 34 1 0 1.010898 8.011554 5.298141 35 1 0 -2.196968 8.913807 4.110616 36 1 0 -2.752091 7.042101 8.928924 37 1 0 -1.053363 6.815320 10.477745 38 1 0 0.587759 5.792850 12.009296 39 1 0 3.170491 4.941025 8.680806 40 1 0 1.505581 5.945962 7.138815 41 1 0 1.961105 8.762109 2.357485 42 1 0 0.371495 11.034079 -0.911208 43 1 0 -1.661406 11.585869 0.492830 44 1 0 -0.929922 11.037467 4.890371 45 1 0 -0.180564 10.044666 6.162649 46 1 0 -0.400361 6.477144 3.649369 47 1 0 -2.176674 6.447445 3.604245 48 1 0 -1.273989 7.375091 2.391689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812486 0.000000 3 F 8.713655 5.416015 0.000000 4 O 4.668727 4.225583 4.795385 0.000000 5 N 5.451257 3.862157 5.505890 2.817574 0.000000 6 N 5.964318 5.162255 6.106669 3.061935 1.347863 7 N 7.638914 5.300539 5.396076 4.410407 2.188717 8 N 2.556078 5.210591 7.473496 2.814931 4.366246 9 N 9.345679 12.642520 13.320329 9.083924 10.160868 10 C 7.241090 5.820618 5.998615 4.000390 2.080186 11 C 6.592616 3.995542 5.046122 3.737474 1.346784 12 C 4.075176 2.993286 5.795367 2.416992 1.447469 13 C 4.023019 2.865488 4.881449 1.403242 2.477608 14 C 2.840746 2.976824 5.885199 2.438608 3.838770 15 C 3.721649 3.835005 5.633537 2.918728 5.023697 16 C 1.736111 4.167578 7.189665 2.963586 4.262292 17 C 1.717803 6.239778 9.565122 5.029756 5.927379 18 C 2.540270 6.274441 8.847240 4.135901 5.337397 19 C 8.191179 11.527684 12.412875 8.053945 9.164539 20 C 3.985440 7.569794 9.577513 4.821894 6.046010 21 C 4.698978 8.635138 10.919507 6.138323 7.032180 22 C 6.073635 9.869572 11.738874 7.028565 7.942655 23 C 6.757473 10.156295 11.350368 6.832457 7.988725 24 C 6.293040 9.274049 10.067090 5.681488 7.135737 25 C 4.977014 7.951052 9.107987 4.543382 6.112736 26 C 5.237062 2.371049 3.619214 2.352038 2.970231 27 C 6.417507 3.622820 2.345904 2.645218 3.585945 28 C 7.574559 4.074608 1.341414 4.031146 4.587907 29 C 7.795018 3.615845 2.347386 4.941260 5.063941 30 C 6.858608 2.344686 3.605920 4.790696 4.646134 31 C 5.538889 1.354749 4.061481 3.675623 3.636231 32 H 8.038713 6.894539 6.636440 4.725458 3.121263 33 H 6.754528 3.384354 4.815611 4.217477 2.135532 34 H 4.199118 4.773209 5.746700 0.972994 3.152396 35 H 2.829162 2.244248 6.199517 3.356499 4.130037 36 H 2.454820 7.142160 10.642654 6.093894 6.854138 37 H 4.420246 8.619922 11.417829 6.630114 7.275116 38 H 6.774907 10.722375 12.778826 8.048619 8.789981 39 H 7.120349 9.737217 9.938539 5.872210 7.468959 40 H 4.915377 7.350882 8.113827 3.694194 5.616600 41 H 6.586026 4.512588 2.588242 2.256094 3.703532 42 H 8.827702 4.507116 2.584710 5.983615 6.025980 43 H 7.277509 2.555261 4.507296 5.756748 5.379095 44 H 4.107118 2.295195 6.117084 3.357882 2.080395 45 H 3.526744 3.831800 6.739164 2.716427 2.043911 46 H 4.207721 4.675069 5.557535 2.569206 5.122015 47 H 3.480701 4.404614 6.602555 3.911533 5.938933 48 H 4.616651 3.535896 4.887658 3.292835 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445097 6.412498 0.000000 9 N 9.187281 11.286072 7.630624 0.000000 10 C 1.319266 1.359560 5.729216 9.974773 0.000000 11 C 2.202693 1.318435 5.644419 11.343476 2.086656 12 C 2.429665 3.600909 3.344630 10.006645 3.469312 13 C 3.282591 4.356159 2.974258 10.028010 4.252070 14 C 4.606271 5.853763 2.479595 10.053842 5.702871 15 C 5.699469 6.843741 3.168292 10.355981 6.710115 16 C 4.722612 6.413070 1.300666 8.886851 5.981877 17 C 6.062969 8.056218 2.307917 7.753811 7.380572 18 C 5.262720 7.371934 1.381134 6.861521 6.567214 19 C 8.257900 10.411264 6.490061 1.157518 9.128525 20 C 5.646126 7.875308 2.466388 5.387253 6.872040 21 C 6.556735 8.807302 3.730866 4.830888 7.746891 22 C 7.279002 9.533119 4.876361 3.507831 8.363853 23 C 7.197580 9.411554 5.083731 2.596175 8.185845 24 C 6.375792 8.542286 4.250996 3.510536 7.358286 25 C 5.544805 7.731804 2.869673 4.834194 6.657062 26 C 3.988896 4.265096 4.440781 11.390513 4.584010 27 C 4.333691 4.299252 5.228582 11.614014 4.653608 28 C 5.404178 4.840022 6.577388 12.945488 5.479054 29 C 6.098800 5.321206 7.231382 14.002399 6.168822 30 C 5.859208 5.289537 6.687666 13.825566 6.115624 31 C 4.871774 4.781385 5.350089 12.581140 5.372564 32 H 2.098721 2.151035 6.354848 9.693569 1.080432 33 H 3.230820 2.148826 6.125848 12.279267 3.148068 34 H 3.145725 4.894209 2.016430 8.195076 4.254630 35 H 5.106456 6.114421 3.321549 10.946515 6.145304 36 H 6.938804 8.956991 3.349986 7.703598 8.245716 37 H 6.922184 9.127468 4.066646 5.637191 8.139893 38 H 8.110568 10.349020 5.836237 3.483978 9.167602 39 H 6.634329 8.688160 4.894494 3.489082 7.492625 40 H 5.128687 7.204190 2.519701 5.651248 6.210572 41 H 4.121991 4.353687 4.999507 10.842393 4.442594 42 H 7.036561 6.029478 8.306981 15.014304 6.979279 43 H 6.656185 5.978988 7.432211 14.713272 6.893953 44 H 3.259953 3.978599 4.038751 10.910558 4.128324 45 H 2.506883 4.192597 2.724889 9.139357 3.744307 46 H 5.565107 6.844483 2.972859 9.620356 6.558386 47 H 6.612048 7.847647 3.467787 10.532208 7.686548 48 H 6.028860 6.828329 4.173129 11.315536 6.889998 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332640 1.550278 0.000000 14 C 4.757849 2.549512 1.560284 0.000000 15 C 5.823325 3.914570 2.549921 1.534528 0.000000 16 C 5.431433 2.956390 2.519684 1.506435 2.483363 17 C 7.213067 4.762410 4.813717 3.913962 4.678818 18 C 6.666176 4.352928 4.273115 3.670949 4.347268 19 C 10.383245 8.933396 8.947518 8.927208 9.260079 20 C 7.384659 5.330339 5.292962 4.938429 5.479212 21 C 8.370979 6.359977 6.527507 6.144263 6.769321 22 C 9.253967 7.440798 7.598707 7.344157 7.883443 23 C 9.254748 7.635154 7.637334 7.540663 7.923034 24 C 8.372352 6.804359 6.617726 6.603148 6.862510 25 C 7.391593 5.607082 5.360127 5.240021 5.551729 26 C 3.205168 2.505046 1.524031 2.531404 3.009774 27 C 3.568176 3.563117 2.535887 3.625760 3.681616 28 C 4.203042 4.693193 3.806573 4.771999 4.693536 29 C 4.523696 5.048761 4.346820 5.122782 5.147426 30 C 4.237501 4.365208 3.842853 4.415303 4.688995 31 C 3.584155 3.090218 2.554047 3.111838 3.649195 32 H 3.129567 4.454426 5.178358 6.606807 7.553486 33 H 1.081597 2.861584 3.525869 4.817422 5.837192 34 H 4.281829 2.622212 1.931532 2.536925 3.106739 35 H 4.895392 2.768311 2.165949 1.093334 2.160867 36 H 8.138453 5.720356 5.872012 4.950008 5.679403 37 H 8.606589 6.502824 6.806546 6.303107 7.046358 38 H 10.092276 8.299518 8.558207 8.276056 8.865656 39 H 8.626570 7.271498 6.969347 7.084831 7.205666 40 H 6.838672 5.127658 4.648722 4.614753 4.772562 41 H 3.859472 3.810867 2.736482 3.877216 3.825183 42 H 5.346914 6.093335 5.429671 6.175240 6.117889 43 H 4.902185 5.042141 4.687620 5.084948 5.405947 44 H 2.748662 1.091606 2.187454 2.818662 4.240886 45 H 3.314489 1.091668 2.179275 2.761068 4.184079 46 H 5.981087 4.192754 2.765394 2.163005 1.091741 47 H 6.787353 4.713555 3.502546 2.171211 1.092239 48 H 5.787575 4.240500 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026317 2.502250 3.721979 1.400483 22 C 5.972771 4.403667 3.774442 2.455359 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791083 24 C 5.538798 4.937614 3.764482 2.456426 2.420365 25 C 4.154521 3.757124 2.486618 3.724069 1.399826 26 C 3.861388 6.237269 5.764049 10.336343 6.786023 27 C 4.890335 7.259065 6.597023 10.623133 7.434017 28 C 6.140720 8.543341 7.946923 11.972647 8.815743 29 C 6.575367 8.973370 8.566075 12.990126 9.583934 30 C 5.852805 8.173544 7.947321 12.764367 9.096513 31 C 4.503733 6.807730 6.584546 11.501009 7.754049 32 H 6.771827 7.995989 7.091426 8.940638 7.186783 33 H 5.693866 7.604678 7.196159 11.288417 8.065632 34 H 2.522479 4.278920 3.262420 7.142185 3.856182 35 H 2.120273 4.255641 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817353 2.737934 2.724185 4.589582 2.159709 38 H 6.862700 5.071778 4.650708 2.671082 3.405947 39 H 6.184733 5.877932 4.636271 2.673106 3.405342 40 H 3.772839 4.023318 2.683259 4.600322 2.149140 41 H 4.929958 7.191077 6.352621 9.895156 7.004760 42 H 7.641059 10.040349 9.644633 14.016549 10.657952 43 H 6.484419 8.709545 8.627261 13.634100 9.850248 44 H 3.351609 5.078101 4.946088 9.820973 6.065572 45 H 2.564223 3.917453 3.498396 8.054285 4.423324 46 H 2.756049 4.794582 4.179197 8.561123 5.074725 47 H 2.696661 4.495623 4.398072 9.428307 5.583287 48 H 3.437405 5.712070 5.401932 10.235701 6.524959 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043159 9.094178 9.062678 7.972179 6.755461 27 C 8.751700 9.673140 9.446127 8.242709 7.147611 28 C 10.133496 11.059479 10.815941 9.594848 8.519481 29 C 10.860031 11.885005 11.770820 10.608553 9.453293 30 C 10.304267 11.426022 11.472661 10.406421 9.166399 31 C 8.939907 10.082314 10.183424 9.165267 7.896524 32 H 7.977224 8.427307 8.140680 7.360315 6.849355 33 H 9.076974 10.046644 10.108077 9.211295 8.148988 34 H 5.175496 6.058433 5.889977 4.774802 3.598506 35 H 6.796182 8.068377 8.396179 7.547221 6.170880 36 H 2.926057 4.245387 5.259625 5.274994 4.279019 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344021 9.150899 8.790034 7.531579 6.537536 42 H 11.939712 12.955279 12.815454 11.634110 10.498755 43 H 11.007167 12.180927 12.313806 11.297213 10.025324 44 H 7.008902 8.169819 8.492936 7.736990 6.502718 45 H 5.355572 6.449327 6.740514 6.029428 4.845736 46 H 6.432145 7.417516 7.287130 6.130115 4.898573 47 H 6.784385 7.936860 8.077433 7.109349 5.797407 48 H 7.829525 8.930547 8.921495 7.809975 6.527736 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555778 5.486441 6.282394 7.062431 7.116610 33 H 3.026013 3.484114 3.852053 3.854829 3.435918 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020298 4.968308 5.018290 4.062170 36 H 7.288108 8.332775 9.610358 10.006594 9.160149 37 H 8.325693 9.172528 10.535559 11.145372 10.466046 38 H 10.066702 10.690395 12.076592 12.870365 12.364799 39 H 8.213282 8.302462 9.607623 10.716238 10.653847 40 H 5.948224 6.225157 7.577985 8.564201 8.370347 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734891 3.973914 4.898675 4.949034 4.018681 45 H 3.456499 4.470858 5.686998 6.109057 5.412053 46 H 3.350395 3.701922 4.812323 5.528510 5.299700 47 H 4.010669 4.736861 5.666158 6.000056 5.444447 48 H 2.669737 3.181407 3.947206 4.292497 3.923316 31 32 33 34 35 31 C 0.000000 32 H 6.411550 0.000000 33 H 2.987875 4.162497 0.000000 34 H 4.436404 4.880999 4.865389 0.000000 35 H 2.792150 7.124608 4.746488 3.537609 0.000000 36 H 7.798886 8.815341 8.533834 5.318131 5.198802 37 H 9.084038 8.440363 9.244455 5.702670 6.800868 38 H 11.008020 9.191749 10.887704 7.081052 8.937798 39 H 9.484283 7.399855 9.493946 5.053159 8.091925 40 H 7.156020 6.464190 7.559702 2.810599 5.629117 41 H 3.371464 5.128764 4.055763 3.180201 4.515091 42 H 3.388367 7.825374 4.616160 6.935453 6.025884 43 H 2.133800 7.914560 3.969330 6.558044 4.529361 44 H 2.787698 5.163008 2.714193 3.617900 2.592943 45 H 4.094691 4.590169 3.807011 2.510079 3.091208 46 H 4.293677 7.291121 6.156103 2.657915 3.062331 47 H 4.447390 8.528200 6.766040 3.933998 2.517889 48 H 3.119813 7.773039 5.643912 3.751434 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309968 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289123 4.958116 4.298251 0.000000 40 H 4.746976 4.295629 4.958571 2.481846 0.000000 41 H 8.267796 8.877816 10.191174 7.486500 5.567702 42 H 11.068916 12.228508 13.944773 11.703265 9.590514 43 H 9.643812 11.082706 13.086130 11.599316 9.274021 44 H 5.966000 7.004320 8.971535 8.267247 6.075409 45 H 4.824980 5.459900 7.269906 6.604380 4.538211 46 H 5.807194 6.867859 8.445887 6.358144 4.011359 47 H 5.388593 6.974393 8.872174 7.525487 5.128711 48 H 6.710523 8.108411 9.923103 8.076576 5.683628 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466632 5.945757 4.491568 0.000000 45 H 4.550931 7.164019 6.059294 1.779292 0.000000 46 H 3.530800 6.493095 6.136207 4.755740 4.369450 47 H 4.902376 6.922406 6.029080 4.927151 4.844573 48 H 3.520059 5.196627 4.635343 4.446885 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722978 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219942303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= 0.000006 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000035 -0.000015 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2947 2742. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000049 -0.000004225 -0.000002102 2 9 -0.000001166 -0.000001826 -0.000000545 3 9 0.000001966 0.000004339 0.000001517 4 8 0.000000726 0.000001343 0.000000417 5 7 -0.000002827 0.000001115 0.000001455 6 7 -0.000003026 0.000001947 0.000001817 7 7 -0.000004045 0.000003260 0.000002929 8 7 0.000000825 -0.000001311 -0.000000819 9 7 0.000001191 0.000001538 0.000000390 10 6 -0.000003695 0.000003203 0.000002689 11 6 -0.000003616 0.000001787 0.000002020 12 6 -0.000001974 -0.000000329 0.000000439 13 6 -0.000000029 0.000000012 0.000000035 14 6 0.000000928 -0.000001501 -0.000001057 15 6 0.000002928 -0.000001156 -0.000001441 16 6 0.000000504 -0.000002212 -0.000001313 17 6 0.000000034 -0.000003962 -0.000001951 18 6 0.000000421 -0.000002277 -0.000001216 19 6 0.000001264 0.000000827 0.000000261 20 6 0.000000576 -0.000001452 -0.000000885 21 6 -0.000000170 -0.000002197 -0.000001102 22 6 -0.000000136 -0.000001447 -0.000000698 23 6 0.000000841 0.000000148 -0.000000256 24 6 0.000001675 0.000000971 -0.000000207 25 6 0.000001433 0.000000149 -0.000000390 26 6 0.000000247 0.000000645 0.000000210 27 6 0.000001031 0.000002276 0.000000802 28 6 0.000001180 0.000002837 0.000001033 29 6 0.000000601 0.000001841 0.000000719 30 6 -0.000000231 0.000000283 0.000000212 31 6 -0.000000369 -0.000000298 -0.000000042 32 1 -0.000004056 0.000004193 0.000003333 33 1 -0.000003509 0.000001345 0.000001746 34 1 0.000000640 0.000000805 0.000000214 35 1 0.000000281 -0.000002555 -0.000001369 36 1 -0.000000269 -0.000004907 -0.000002341 37 1 -0.000000895 -0.000003472 -0.000001427 38 1 -0.000000583 -0.000002111 -0.000000822 39 1 0.000002381 0.000002152 0.000000336 40 1 0.000002071 0.000000776 -0.000000256 41 1 0.000001505 0.000003047 0.000001017 42 1 0.000000726 0.000002357 0.000000924 43 1 -0.000000732 -0.000000535 -0.000000045 44 1 -0.000002659 -0.000001334 0.000000216 45 1 -0.000002135 -0.000000824 0.000000250 46 1 0.000003468 -0.000000213 -0.000001160 47 1 0.000003503 -0.000002280 -0.000002205 48 1 0.000003126 -0.000000775 -0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004907 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000061 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= -1.96D-11 DEPred=-2.56D-11 R= 7.65D-01 Trust test= 7.65D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-6.67285517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616926D-03 Skip linear search -- no minimum in search direction. 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 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85650 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 -0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92152 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 -0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 -0.00000 0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 0.00000 0.00000 0.00000 0.00000 2.10562 A52 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A59 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-0.00000 2.12474 A78 2.07846 -0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 -0.00000 0.00000 0.00000 0.00000 2.12511 A80 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A81 2.07971 0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D2 3.12151 -0.00000 0.00000 -0.00001 -0.00001 3.12150 D3 0.00742 0.00000 0.00000 0.00000 0.00000 0.00743 D4 -3.11002 0.00000 0.00000 0.00000 0.00000 -3.11002 D5 1.18027 0.00000 0.00000 0.00000 0.00000 1.18027 D6 -0.94345 -0.00000 0.00000 0.00000 0.00000 -0.94345 D7 -3.03979 0.00000 0.00000 0.00000 0.00000 -3.03978 D8 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D9 3.08010 -0.00000 0.00000 0.00000 0.00000 3.08010 D10 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D11 3.13775 0.00000 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3.13041 D122 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000019 0.000004 NO Predicted change in Energy=-1.352384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963344 7.933994 6.651636 2 9 0 -2.033478 10.791891 2.892944 3 9 0 2.330436 9.570821 -0.073275 4 8 0 1.107547 8.410832 4.416123 5 7 0 1.139986 11.152632 5.064382 6 7 0 2.168763 10.875921 5.890084 7 7 0 2.738501 12.508576 4.434580 8 7 0 -0.478877 7.355813 6.488334 9 7 0 3.706992 4.241660 12.056728 10 6 0 3.100285 11.713545 5.476424 11 6 0 1.500047 12.121423 4.200884 12 6 0 -0.086692 10.387076 5.130333 13 6 0 -0.047042 9.169785 4.171171 14 6 0 -1.327764 8.298333 4.357738 15 6 0 -1.293599 7.068913 3.440058 16 6 0 -1.457880 7.852544 5.790807 17 6 0 -2.195271 7.250131 8.027588 18 6 0 -0.874473 7.014117 7.766723 19 6 0 2.936067 4.713981 11.333930 20 6 0 0.108861 6.431821 8.698283 21 6 0 -0.140710 6.388298 10.075662 22 6 0 0.780879 5.823547 10.943004 23 6 0 1.975849 5.299545 10.436803 24 6 0 2.241272 5.346960 9.064430 25 6 0 1.310558 5.910772 8.204377 26 6 0 0.048641 9.668731 2.734310 27 6 0 1.163742 9.371497 1.952153 28 6 0 1.248239 9.869676 0.660843 29 6 0 0.260976 10.664946 0.101224 30 6 0 -0.856144 10.968319 0.872967 31 6 0 -0.940066 10.468425 2.161395 32 1 0 4.072592 11.757392 5.945499 33 1 0 0.833717 12.504670 3.439977 34 1 0 1.010907 8.011554 5.298140 35 1 0 -2.196959 8.913808 4.110617 36 1 0 -2.752095 7.042090 8.928920 37 1 0 -1.053378 6.815301 10.477746 38 1 0 0.587736 5.792822 12.009300 39 1 0 3.170492 4.941028 8.680820 40 1 0 1.505589 5.945973 7.138826 41 1 0 1.961107 8.762108 2.357480 42 1 0 0.371485 11.034072 -0.911211 43 1 0 -1.661409 11.585869 0.492836 44 1 0 -0.929918 11.037461 4.890389 45 1 0 -0.180535 10.044664 6.162654 46 1 0 -0.400351 6.477144 3.649380 47 1 0 -2.176664 6.447445 3.604252 48 1 0 -1.273976 7.375088 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812483 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668731 4.225584 4.795386 0.000000 5 N 5.451268 3.862144 5.505889 2.817581 0.000000 6 N 5.964346 5.162242 6.106642 3.061929 1.347863 7 N 7.638924 5.300512 5.396080 4.410426 2.188717 8 N 2.556079 5.210590 7.473500 2.814936 4.366256 9 N 9.345679 12.642525 13.320354 9.083939 10.160903 10 C 7.241113 5.820596 5.998591 4.000395 2.080186 11 C 6.592617 3.995517 5.046142 3.737495 1.346784 12 C 4.075181 2.993286 5.795371 2.416992 1.447469 13 C 4.023022 2.865488 4.881450 1.403242 2.477609 14 C 2.840745 2.976825 5.885196 2.438607 3.838771 15 C 3.721645 3.835013 5.633532 2.918725 5.023697 16 C 1.736111 4.167575 7.189664 2.963589 4.262298 17 C 1.717803 6.239776 9.565124 5.029763 5.927398 18 C 2.540270 6.274439 8.847245 4.135909 5.337415 19 C 8.191178 11.527689 12.412897 8.053958 9.164571 20 C 3.985440 7.569794 9.577523 4.821904 6.046033 21 C 4.698977 8.635139 10.919521 6.138336 7.032211 22 C 6.073634 9.869575 11.738892 7.028580 7.942689 23 C 6.757473 10.156298 11.350387 6.832470 7.988755 24 C 6.293040 9.274050 10.067105 5.681497 7.135758 25 C 4.977014 7.951051 9.107998 4.543389 6.112754 26 C 5.237061 2.371049 3.619214 2.352039 2.970224 27 C 6.417506 3.622820 2.345904 2.645219 3.585941 28 C 7.574556 4.074608 1.341414 4.031147 4.587903 29 C 7.795013 3.615845 2.347386 4.941261 5.063934 30 C 6.858603 2.344686 3.605920 4.790697 4.646124 31 C 5.538886 1.354749 4.061480 3.675624 3.636220 32 H 8.038744 6.894518 6.636403 4.725458 3.121262 33 H 6.754517 3.384326 4.815659 4.217505 2.135532 34 H 4.199123 4.773209 5.746701 0.972994 3.152408 35 H 2.829162 2.244248 6.199510 3.356498 4.130037 36 H 2.454820 7.142158 10.642656 6.093901 6.854160 37 H 4.420245 8.619924 11.417843 6.630128 7.275149 38 H 6.774906 10.722379 12.778846 8.048635 8.790019 39 H 7.120350 9.737218 9.938555 5.872216 7.468976 40 H 4.915378 7.350880 8.113834 3.694196 5.616608 41 H 6.586027 4.512588 2.588241 2.256096 3.703533 42 H 8.827696 4.507116 2.584710 5.983616 6.025974 43 H 7.277502 2.555261 4.507296 5.756749 5.379084 44 H 4.107106 2.295198 6.117099 3.357882 2.080395 45 H 3.526763 3.831807 6.739162 2.716419 2.043911 46 H 4.207717 4.675077 5.557535 2.569202 5.122017 47 H 3.480695 4.404620 6.602548 3.911530 5.938934 48 H 4.616647 3.535907 4.887649 3.292829 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445116 6.412518 0.000000 9 N 9.187331 11.286142 7.630626 0.000000 10 C 1.319266 1.359560 5.729240 9.974845 0.000000 11 C 2.202693 1.318435 5.644431 11.343524 2.086656 12 C 2.429665 3.600909 3.344627 10.006654 3.469312 13 C 3.282584 4.356163 2.974260 10.028020 4.252066 14 C 4.606273 5.853765 2.479595 10.053845 5.702872 15 C 5.699464 6.843744 3.168291 10.355977 6.710113 16 C 4.722627 6.413080 1.300666 8.886852 5.981892 17 C 6.063008 8.056243 2.307917 7.753810 7.380611 18 C 5.262755 7.371963 1.381134 6.861521 6.567252 19 C 8.257948 10.411329 6.490063 1.157518 9.128594 20 C 5.646167 7.875349 2.466389 5.387253 6.872088 21 C 6.556789 8.807352 3.730866 4.830889 7.746953 22 C 7.279059 9.533177 4.876362 3.507831 8.363923 23 C 7.197627 9.411612 5.083732 2.596176 8.185909 24 C 6.375825 8.542335 4.250997 3.510536 7.358335 25 C 5.544833 7.731844 2.869673 4.834194 6.657103 26 C 3.988876 4.265088 4.440784 11.390526 4.583992 27 C 4.333666 4.299252 5.228586 11.614033 4.653587 28 C 5.404152 4.840017 6.577392 12.945509 5.479028 29 C 6.098776 5.321191 7.231384 14.002417 6.168793 30 C 5.859187 5.289513 6.687666 13.825579 6.115596 31 C 4.871755 4.781364 5.350089 12.581151 5.372540 32 H 2.098720 2.151035 6.354875 9.693658 1.080432 33 H 3.230820 2.148826 6.125855 12.279309 3.148068 34 H 3.145732 4.894233 2.016435 8.195089 4.254647 35 H 5.106459 6.114415 3.321550 10.946519 6.145304 36 H 6.938850 8.957020 3.349986 7.703596 8.245761 37 H 6.922244 9.127518 4.066647 5.637191 8.139959 38 H 8.110632 10.349084 5.836238 3.483979 9.167679 39 H 6.634352 8.688208 4.894495 3.489083 7.492668 40 H 5.128698 7.204219 2.519701 5.651248 6.210598 41 H 4.121968 4.353700 4.999513 10.842415 4.442580 42 H 7.036536 6.029462 8.306983 15.014323 6.979249 43 H 6.656165 5.978958 7.432210 14.713284 6.893924 44 H 3.259956 3.978597 4.038737 10.910557 4.128325 45 H 2.506887 4.192597 2.724884 9.139355 3.744310 46 H 5.565100 6.844494 2.972857 9.620350 6.558386 47 H 6.612047 7.847649 3.467786 10.532200 7.686549 48 H 6.028848 6.828327 4.173128 11.315532 6.889987 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332646 1.550278 0.000000 14 C 4.757850 2.549512 1.560284 0.000000 15 C 5.823330 3.914571 2.549921 1.534528 0.000000 16 C 5.431437 2.956389 2.519685 1.506435 2.483362 17 C 7.213080 4.762417 4.813721 3.913961 4.678812 18 C 6.666193 4.352931 4.273119 3.670949 4.347263 19 C 10.383289 8.933403 8.947527 8.927210 9.260075 20 C 7.384685 5.330343 5.292967 4.938430 5.479207 21 C 8.371011 6.359986 6.527515 6.144264 6.769315 22 C 9.254006 7.440808 7.598716 7.344159 7.883438 23 C 9.254788 7.635161 7.637342 7.540665 7.923029 24 C 8.372386 6.804360 6.617731 6.603149 6.862507 25 C 7.391620 5.607081 5.360130 5.240021 5.551726 26 C 3.205169 2.505047 1.524031 2.531403 3.009775 27 C 3.568190 3.563119 2.535887 3.625758 3.681614 28 C 4.203054 4.693196 3.806574 4.771996 4.693533 29 C 4.523696 5.048764 4.346820 5.122779 5.147424 30 C 4.237489 4.365211 3.842853 4.415301 4.688997 31 C 3.584141 3.090220 2.554047 3.111837 3.649198 32 H 3.129567 4.454426 5.178353 6.606809 7.553482 33 H 1.081597 2.861583 3.525881 4.817422 5.837202 34 H 4.281851 2.622211 1.931532 2.536923 3.106733 35 H 4.895385 2.768315 2.165949 1.093334 2.160867 36 H 8.138468 5.720364 5.872017 4.950007 5.679396 37 H 8.606620 6.502837 6.806555 6.303108 7.046352 38 H 10.092318 8.299531 8.558218 8.276058 8.865650 39 H 8.626604 7.271496 6.969351 7.084832 7.205664 40 H 6.838693 5.127651 4.648721 4.614753 4.772561 41 H 3.859496 3.810868 2.736482 3.877214 3.825179 42 H 5.346914 6.093340 5.429672 6.175236 6.117887 43 H 4.902167 5.042144 4.687621 5.084946 5.405950 44 H 2.748657 1.091605 2.187455 2.818656 4.240884 45 H 3.314487 1.091668 2.179275 2.761074 4.184081 46 H 5.981099 4.192752 2.765395 2.163005 1.091741 47 H 6.787356 4.713555 3.502546 2.171211 1.092239 48 H 5.787578 4.240502 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738447 6.610188 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026316 2.502250 3.721980 1.400483 22 C 5.972772 4.403665 3.774441 2.455360 2.420821 23 C 6.316136 5.196860 4.265375 1.438659 2.791083 24 C 5.538798 4.937613 3.764482 2.456426 2.420365 25 C 4.154521 3.757124 2.486619 3.724069 1.399826 26 C 3.861388 6.237272 5.764052 10.336355 6.786029 27 C 4.890336 7.259068 6.597029 10.623150 7.434026 28 C 6.140720 8.543343 7.946928 11.972666 8.815752 29 C 6.575365 8.973369 8.566077 12.990141 9.583940 30 C 5.852802 8.173542 7.947322 12.764378 9.096517 31 C 4.503732 6.807729 6.584546 11.501019 7.754052 32 H 6.771846 7.996037 7.091472 8.940723 7.186842 33 H 5.693864 7.604677 7.196167 11.288454 8.065649 34 H 2.522482 4.278928 3.262429 7.142198 3.856192 35 H 2.120273 4.255641 4.327228 9.806261 5.702959 36 H 3.489926 1.079692 2.208382 6.599951 2.934398 37 H 4.817353 2.737932 2.724184 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184734 5.877932 4.636272 2.673106 3.405342 40 H 3.772840 4.023319 2.683260 4.600322 2.149140 41 H 4.929961 7.191083 6.352629 9.895177 7.004772 42 H 7.641057 10.040347 9.644635 14.016565 10.657958 43 H 6.484415 8.709542 8.627260 13.634110 9.850250 44 H 3.351596 5.078091 4.946076 9.820970 6.065562 45 H 2.564229 3.917468 3.498400 8.054283 4.423324 46 H 2.756048 4.794575 4.179191 8.561117 5.074719 47 H 2.696660 4.495614 4.398065 9.428299 5.583280 48 H 3.437404 5.712064 5.401928 10.235698 6.524955 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043167 9.094189 9.062688 7.972186 6.755466 27 C 8.751712 9.673155 9.446142 8.242721 7.147620 28 C 10.133508 11.059494 10.815956 9.594861 8.519490 29 C 10.860040 11.885017 11.770833 10.608563 9.453300 30 C 10.304272 11.426030 11.472670 10.406428 9.166403 31 C 8.939912 10.082321 10.183431 9.165272 7.896527 32 H 7.977301 8.427393 8.140758 7.360374 6.849404 33 H 9.076994 10.046671 10.108109 9.211324 8.149010 34 H 5.175509 6.058447 5.889989 4.774809 3.598512 35 H 6.796184 8.068379 8.396181 7.547223 6.170881 36 H 2.926054 4.245385 5.259623 5.274993 4.279018 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083823 41 H 8.344036 9.150917 8.790052 7.531594 6.537548 42 H 11.939721 12.955292 12.815468 11.634121 10.498762 43 H 11.007171 12.180933 12.313813 11.297218 10.025327 44 H 7.008896 8.169815 8.492931 7.736981 6.502707 45 H 5.355579 6.449333 6.740512 6.029418 4.845725 46 H 6.432138 7.417509 7.287124 6.130110 4.898569 47 H 6.784375 7.936850 8.077425 7.109344 5.797403 48 H 7.829520 8.930542 8.921491 7.809972 6.527733 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555755 5.486412 6.282359 7.062393 7.116576 33 H 3.026030 3.484151 3.852092 3.854852 3.435920 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739863 4.020293 4.968301 5.018283 4.062165 36 H 7.288111 8.332778 9.610360 10.006593 9.160147 37 H 8.325702 9.172540 10.535570 11.145380 10.466052 38 H 10.066715 10.690412 12.076609 12.870379 12.364808 39 H 8.213289 8.302473 9.607636 10.716249 10.653854 40 H 5.948226 6.225163 7.577991 8.564206 8.370349 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734899 3.973924 4.898689 4.949050 4.018694 45 H 3.456499 4.470856 5.686998 6.109060 5.412058 46 H 3.350399 3.701924 4.812325 5.528513 5.299704 47 H 4.010670 4.736858 5.666153 6.000052 5.444447 48 H 2.669738 3.181402 3.947200 4.292494 3.923318 31 32 33 34 35 31 C 0.000000 32 H 6.411523 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.881014 4.865414 0.000000 35 H 2.792146 7.124608 4.746477 3.537609 0.000000 36 H 7.798886 8.815398 8.533834 5.318140 5.198803 37 H 9.084044 8.440445 9.244470 5.702684 6.800871 38 H 11.008028 9.191845 10.887732 7.081068 8.937801 39 H 9.484288 7.399905 9.493979 5.053164 8.091926 40 H 7.156021 6.464219 7.559723 2.810598 5.629117 41 H 3.371464 5.128740 4.055808 3.180203 4.515087 42 H 3.388367 7.825334 4.616184 6.935454 6.025876 43 H 2.133801 7.914526 3.969318 6.558044 4.529356 44 H 2.787707 5.163009 2.714185 3.617896 2.592941 45 H 4.094696 4.590173 3.807007 2.510070 3.091223 46 H 4.293683 7.291118 6.156122 2.657907 3.062331 47 H 4.447392 8.528199 6.766044 3.933993 2.517889 48 H 3.119818 7.773024 5.643923 3.751426 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309965 0.000000 38 H 4.712100 2.466653 0.000000 39 H 6.289122 4.958116 4.298251 0.000000 40 H 4.746977 4.295629 4.958571 2.481846 0.000000 41 H 8.267802 8.877831 10.191194 7.486514 5.567709 42 H 11.068914 12.228516 13.944787 11.703277 9.590519 43 H 9.643808 11.082709 13.086138 11.599322 9.274023 44 H 5.965992 7.004316 8.971534 8.267238 6.075395 45 H 4.824998 5.459914 7.269916 6.604366 4.538193 46 H 5.807185 6.867850 8.445879 6.358141 4.011357 47 H 5.388581 6.974382 8.872163 7.525484 5.128711 48 H 6.710516 8.108405 9.923098 8.076573 5.683626 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466641 5.945773 4.491581 0.000000 45 H 4.550926 7.164022 6.059302 1.779292 0.000000 46 H 3.530800 6.493098 6.136213 4.755737 4.369446 47 H 4.902372 6.922400 6.029080 4.927147 4.844578 48 H 3.520051 5.196624 4.635347 4.446889 4.747881 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367501 0.0722976 0.0649761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1210058783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000016 -0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2922 2786. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2365 54. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000035 -0.000004385 -0.000002117 2 9 -0.000001178 -0.000001843 -0.000000540 3 9 0.000001994 0.000004385 0.000001535 4 8 0.000000721 0.000001152 0.000000551 5 7 -0.000002893 0.000001076 0.000001336 6 7 -0.000003075 0.000002261 0.000002037 7 7 -0.000003990 0.000003010 0.000002678 8 7 0.000000715 -0.000001412 -0.000001129 9 7 0.000001203 0.000001620 0.000000334 10 6 -0.000003708 0.000003219 0.000002939 11 6 -0.000003582 0.000001799 0.000002011 12 6 -0.000001892 -0.000000507 0.000000418 13 6 -0.000000153 0.000000245 -0.000000019 14 6 0.000000943 -0.000001459 -0.000001001 15 6 0.000002925 -0.000001168 -0.000001411 16 6 0.000000666 -0.000002288 -0.000001221 17 6 -0.000000067 -0.000003810 -0.000001876 18 6 0.000000444 -0.000002244 -0.000001277 19 6 0.000000880 0.000001001 -0.000000024 20 6 0.000000583 -0.000001464 -0.000000911 21 6 -0.000000118 -0.000002309 -0.000000963 22 6 0.000000223 -0.000001531 -0.000000827 23 6 0.000000976 0.000000085 -0.000000201 24 6 0.000001571 0.000000885 0.000000233 25 6 0.000001543 0.000000112 -0.000000378 26 6 0.000000219 0.000000607 0.000000242 27 6 0.000001031 0.000002206 0.000000803 28 6 0.000001151 0.000002782 0.000001058 29 6 0.000000624 0.000001918 0.000000700 30 6 -0.000000219 0.000000244 0.000000227 31 6 -0.000000406 -0.000000331 0.000000020 32 1 -0.000004067 0.000004256 0.000003361 33 1 -0.000003465 0.000001307 0.000001667 34 1 0.000000756 0.000000891 0.000000127 35 1 0.000000293 -0.000002500 -0.000001356 36 1 -0.000000263 -0.000004842 -0.000002299 37 1 -0.000000902 -0.000003423 -0.000001415 38 1 -0.000000573 -0.000002049 -0.000000892 39 1 0.000002294 0.000002179 0.000000332 40 1 0.000002036 0.000000767 -0.000000290 41 1 0.000001517 0.000003050 0.000001022 42 1 0.000000737 0.000002368 0.000000948 43 1 -0.000000727 -0.000000531 -0.000000037 44 1 -0.000002632 -0.000001218 0.000000099 45 1 -0.000002225 -0.000000888 0.000000265 46 1 0.000003422 -0.000000188 -0.000001183 47 1 0.000003499 -0.000002273 -0.000002207 48 1 0.000003134 -0.000000764 -0.000001368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004842 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000108 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 2.05D-11 DEPred=-1.35D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.10081482D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 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D120 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.817561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963341 7.934030 6.651649 2 9 0 -2.033497 10.791874 2.892920 3 9 0 2.330450 9.570829 -0.073261 4 8 0 1.107535 8.410848 4.416133 5 7 0 1.139967 11.152628 5.064403 6 7 0 2.168700 10.875931 5.890165 7 7 0 2.738536 12.508518 4.434624 8 7 0 -0.478887 7.355802 6.488322 9 7 0 3.707025 4.241671 12.056690 10 6 0 3.100257 11.713522 5.476517 11 6 0 1.500085 12.121379 4.200884 12 6 0 -0.086724 10.387088 5.130322 13 6 0 -0.047058 9.169791 4.171168 14 6 0 -1.327775 8.298330 4.357733 15 6 0 -1.293596 7.068907 3.440058 16 6 0 -1.457889 7.852546 5.790803 17 6 0 -2.195263 7.250170 8.027600 18 6 0 -0.874473 7.014127 7.766720 19 6 0 2.936092 4.713988 11.333898 20 6 0 0.108865 6.431827 8.698273 21 6 0 -0.140689 6.388315 10.075655 22 6 0 0.780907 5.823564 10.942990 23 6 0 1.975867 5.299549 10.436778 24 6 0 2.241272 5.346951 9.064402 25 6 0 1.310552 5.910763 8.204356 26 6 0 0.048631 9.668729 2.734305 27 6 0 1.163740 9.371499 1.952158 28 6 0 1.248245 9.869676 0.660847 29 6 0 0.260982 10.664941 0.101220 30 6 0 -0.856146 10.968306 0.872952 31 6 0 -0.940077 10.468414 2.161380 32 1 0 4.072542 11.757371 5.945636 33 1 0 0.833799 12.504608 3.439930 34 1 0 1.010889 8.011566 5.298147 35 1 0 -2.196974 8.913797 4.110607 36 1 0 -2.752080 7.042151 8.928942 37 1 0 -1.053348 6.815328 10.477748 38 1 0 0.587777 5.792850 12.009289 39 1 0 3.170484 4.941009 8.680784 40 1 0 1.505571 5.945956 7.138803 41 1 0 1.961106 8.762117 2.357493 42 1 0 0.371498 11.034066 -0.911215 43 1 0 -1.661412 11.585851 0.492813 44 1 0 -0.929935 11.037481 4.890348 45 1 0 -0.180599 10.044684 6.162642 46 1 0 -0.400345 6.477146 3.649387 47 1 0 -2.176657 6.447433 3.604249 48 1 0 -1.273969 7.375079 2.391694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812477 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668717 4.225583 4.795386 0.000000 5 N 5.451226 3.862170 5.505899 2.817563 0.000000 6 N 5.964267 5.162268 6.106710 3.061940 1.347864 7 N 7.638883 5.300568 5.396071 4.410375 2.188717 8 N 2.556078 5.210597 7.473492 2.814929 4.366248 9 N 9.345681 12.642525 13.320307 9.083914 10.160866 10 C 7.241044 5.820639 5.998647 4.000376 2.080187 11 C 6.592595 3.995568 5.046100 3.737441 1.346784 12 C 4.075151 2.993284 5.795367 2.416991 1.447469 13 C 4.023008 2.865486 4.881450 1.403242 2.477608 14 C 2.840747 2.976825 5.885199 2.438607 3.838769 15 C 3.721667 3.835009 5.633536 2.918726 5.023694 16 C 1.736111 4.167578 7.189663 2.963583 4.262283 17 C 1.717803 6.239774 9.565117 5.029746 5.927350 18 C 2.540270 6.274444 8.847234 4.135894 5.337385 19 C 8.191180 11.527690 12.412855 8.053935 9.164536 20 C 3.985440 7.569799 9.577504 4.821887 6.046003 21 C 4.698980 8.635146 10.919497 6.138314 7.032169 22 C 6.073636 9.869580 11.738860 7.028555 7.942646 23 C 6.757474 10.156301 11.350351 6.832449 7.988722 24 C 6.293040 9.274052 10.067074 5.681482 7.135738 25 C 4.977013 7.951054 9.107975 4.543377 6.112737 26 C 5.237054 2.371049 3.619213 2.352039 2.970240 27 C 6.417502 3.622820 2.345904 2.645219 3.585953 28 C 7.574555 4.074608 1.341414 4.031147 4.587918 29 C 7.795015 3.615845 2.347386 4.941261 5.063955 30 C 6.858604 2.344686 3.605920 4.790696 4.646150 31 C 5.538882 1.354749 4.061481 3.675623 3.636245 32 H 8.038659 6.894562 6.636488 4.725449 3.121263 33 H 6.754524 3.384386 4.815552 4.217437 2.135533 34 H 4.199104 4.773209 5.746700 0.972994 3.152391 35 H 2.829162 2.244250 6.199517 3.356499 4.130044 36 H 2.454820 7.142153 10.642648 6.093882 6.854102 37 H 4.420248 8.619932 11.417822 6.630104 7.275102 38 H 6.774909 10.722384 12.778812 8.048608 8.789970 39 H 7.120349 9.737218 9.938520 5.872205 7.468964 40 H 4.915376 7.350881 8.113815 3.694193 5.616604 41 H 6.586021 4.512588 2.588242 2.256096 3.703535 42 H 8.827700 4.507116 2.584710 5.983616 6.025994 43 H 7.277505 2.555261 4.507296 5.756748 5.379112 44 H 4.107107 2.295189 6.117074 3.357881 2.080396 45 H 3.526704 3.831790 6.739168 2.716432 2.043909 46 H 4.207735 4.675073 5.557537 2.569203 5.122008 47 H 3.480730 4.404617 6.602552 3.911531 5.938931 48 H 4.616668 3.535902 4.887653 3.292831 5.219228 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445089 6.412485 0.000000 9 N 9.187267 11.286036 7.630621 0.000000 10 C 1.319265 1.359560 5.729200 9.974738 0.000000 11 C 2.202693 1.318435 5.644415 11.343459 2.086657 12 C 2.429664 3.600910 3.344645 10.006660 3.469312 13 C 3.282598 4.356150 2.974262 10.028009 4.252070 14 C 4.606269 5.853758 2.479593 10.053836 5.702866 15 C 5.699469 6.843728 3.168276 10.355956 6.710108 16 C 4.722593 6.413056 1.300666 8.886849 5.981857 17 C 6.062916 8.056182 2.307917 7.753814 7.380519 18 C 5.262688 7.371908 1.381134 6.861521 6.567177 19 C 8.257885 10.411230 6.490059 1.157518 9.128490 20 C 5.646101 7.875281 2.466388 5.387253 6.872004 21 C 6.556699 8.807273 3.730867 4.830888 7.746846 22 C 7.278971 9.533087 4.876361 3.507831 8.363809 23 C 7.197563 9.411522 5.083729 2.596175 8.185810 24 C 6.375788 8.542257 4.250993 3.510535 7.358261 25 C 5.544798 7.731777 2.869669 4.834193 6.657038 26 C 3.988920 4.265100 4.440782 11.390507 4.584029 27 C 4.333724 4.299245 5.228579 11.614000 4.653631 28 C 5.404216 4.840025 6.577386 12.945472 5.479087 29 C 6.098835 5.321226 7.231382 14.002388 6.168859 30 C 5.859237 5.289566 6.687667 13.825561 6.115659 31 C 4.871797 4.781407 5.350091 12.581138 5.372591 32 H 2.098721 2.151035 6.354827 9.693520 1.080432 33 H 3.230820 2.148826 6.125850 12.279255 3.148068 34 H 3.145728 4.894182 2.016425 8.195069 4.254616 35 H 5.106458 6.114431 3.321551 10.946515 6.145309 36 H 6.938739 8.956948 3.349986 7.703605 8.245652 37 H 6.922139 9.127439 4.066649 5.637191 8.139843 38 H 8.110531 10.348986 5.836238 3.483979 9.167552 39 H 6.634336 8.688132 4.894489 3.489081 7.492609 40 H 5.128693 7.204166 2.519695 5.651247 6.210559 41 H 4.122023 4.353664 4.999503 10.842374 4.442608 42 H 7.036598 6.029500 8.306981 15.014291 6.979320 43 H 6.656212 5.979025 7.432214 14.713271 6.893990 44 H 3.259950 3.978607 4.038777 10.910585 4.128326 45 H 2.506875 4.192597 2.724909 9.139386 3.744303 46 H 5.565104 6.844459 2.972837 9.620321 6.558372 47 H 6.612045 7.847636 3.467771 10.532182 7.686540 48 H 6.028867 6.828320 4.173115 11.315506 6.889998 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332628 1.550278 0.000000 14 C 4.757846 2.549513 1.560284 0.000000 15 C 5.823314 3.914570 2.549920 1.534527 0.000000 16 C 5.431426 2.956389 2.519682 1.506435 2.483362 17 C 7.213046 4.762396 4.813709 3.913962 4.678825 18 C 6.666163 4.352931 4.273113 3.670947 4.347260 19 C 10.383229 8.933411 8.947517 8.927203 9.260055 20 C 7.384647 5.330350 5.292962 4.938427 5.479197 21 C 8.370967 6.359986 6.527507 6.144263 6.769310 22 C 9.253954 7.440809 7.598706 7.344155 7.883428 23 C 9.254734 7.635170 7.637334 7.540659 7.923012 24 C 8.372338 6.804377 6.617727 6.603141 6.862484 25 C 7.391580 5.607098 5.360128 5.240015 5.551704 26 C 3.205163 2.505046 1.524031 2.531403 3.009773 27 C 3.568156 3.563118 2.535887 3.625759 3.681613 28 C 4.203029 4.693193 3.806573 4.771998 4.693535 29 C 4.523698 5.048759 4.346820 5.122782 5.147427 30 C 4.237516 4.365206 3.842852 4.415304 4.688998 31 C 3.584169 3.090217 2.554046 3.111839 3.649197 32 H 3.129568 4.454426 5.178361 6.606802 7.553480 33 H 1.081597 2.861586 3.525851 4.817421 5.837179 34 H 4.281806 2.622218 1.931533 2.536920 3.106727 35 H 4.895404 2.768314 2.165950 1.093334 2.160867 36 H 8.138427 5.720336 5.872002 4.950008 5.679414 37 H 8.606580 6.502830 6.806546 6.303110 7.046354 38 H 10.092263 8.299528 8.558206 8.276055 8.865642 39 H 8.626554 7.271517 6.969348 7.084822 7.205635 40 H 6.838658 5.127676 4.648723 4.614744 4.772533 41 H 3.859439 3.810868 2.736483 3.877214 3.825178 42 H 5.346917 6.093334 5.429671 6.175240 6.117892 43 H 4.902209 5.042139 4.687620 5.084949 5.405952 44 H 2.748672 1.091606 2.187454 2.818670 4.240892 45 H 3.314492 1.091668 2.179275 2.761062 4.184074 46 H 5.981066 4.192753 2.765394 2.163005 1.091741 47 H 6.787346 4.713555 3.502545 2.171211 1.092239 48 H 5.787565 4.240499 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738444 6.610192 5.704016 0.000000 20 C 3.595350 2.535448 1.474388 4.229740 0.000000 21 C 4.715818 3.026318 2.502251 3.721979 1.400483 22 C 5.972771 4.403668 3.774442 2.455359 2.420821 23 C 6.316134 5.196863 4.265375 1.438658 2.791084 24 C 5.538795 4.937616 3.764482 2.456426 2.420365 25 C 4.154518 3.757126 2.486618 3.724068 1.399826 26 C 3.861386 6.237263 5.764046 10.336338 6.786021 27 C 4.890333 7.259059 6.597018 10.623120 7.434010 28 C 6.140719 8.543337 7.946919 11.972633 8.815736 29 C 6.575367 8.973366 8.566072 12.990116 9.583931 30 C 5.852805 8.173540 7.947321 12.764363 9.096513 31 C 4.503733 6.807725 6.584546 11.501008 7.754050 32 H 6.771802 7.995925 7.091380 8.940589 7.186736 33 H 5.693867 7.604673 7.196158 11.288406 8.065629 34 H 2.522471 4.278907 3.262411 7.142178 3.856174 35 H 2.120274 4.255642 4.327230 9.806258 5.702960 36 H 3.489926 1.079692 2.208382 6.599959 2.934401 37 H 4.817356 2.737934 2.724186 4.589581 2.159709 38 H 6.862701 5.071779 4.650708 2.671082 3.405947 39 H 6.184729 5.877935 4.636271 2.673105 3.405342 40 H 3.772835 4.023320 2.683259 4.600321 2.149140 41 H 4.929956 7.191070 6.352614 9.895139 7.004751 42 H 7.641059 10.040346 9.644631 14.016537 10.657948 43 H 6.484419 8.709543 8.627262 13.634099 9.850250 44 H 3.351621 5.078102 4.946106 9.821001 6.065595 45 H 2.564216 3.917429 3.498400 8.054313 4.423342 46 H 2.756046 4.794585 4.179184 8.561089 5.074702 47 H 2.696662 4.495638 4.398067 9.428282 5.583273 48 H 3.437404 5.712077 5.401925 10.235674 6.524944 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426709 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043157 9.094175 9.062674 7.972175 6.755457 27 C 8.751693 9.673131 9.446116 8.242699 7.147603 28 C 10.133490 11.059470 10.815929 9.594836 8.519471 29 C 10.860029 11.885000 11.770813 10.608544 9.453286 30 C 10.304268 11.426022 11.472658 10.406416 9.166396 31 C 8.939909 10.082316 10.183424 9.165265 7.896523 32 H 7.977164 8.427246 8.140631 7.360282 6.849323 33 H 9.076977 10.046644 10.108070 9.211283 8.148978 34 H 5.175486 6.058423 5.889970 4.774798 3.598502 35 H 6.796188 8.068381 8.396180 7.547219 6.170878 36 H 2.926057 4.245390 5.259630 5.274999 4.279023 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150391 1.084083 2.154746 3.406645 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083824 41 H 8.344010 9.150886 8.790019 7.531565 6.537525 42 H 11.939709 12.955274 12.815445 11.634100 10.498747 43 H 11.007172 12.180930 12.313807 11.297210 10.025322 44 H 7.008927 8.169845 8.492963 7.737016 6.502742 45 H 5.355585 6.449346 6.740541 6.029458 4.845764 46 H 6.432125 7.417490 7.287098 6.130079 4.898540 47 H 6.784376 7.936845 8.077410 7.109320 5.797381 48 H 7.829514 8.930530 8.921471 7.809946 6.527711 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555802 5.486473 6.282439 7.062478 7.116651 33 H 3.025989 3.484064 3.852004 3.854800 3.435916 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739867 4.020298 4.968308 5.018290 4.062172 36 H 7.288101 8.332768 9.610353 10.006589 9.160144 37 H 8.325693 9.172523 10.535554 11.145372 10.466051 38 H 10.066700 10.690386 12.076583 12.870361 12.364800 39 H 8.213276 8.302449 9.607608 10.716227 10.653840 40 H 5.948219 6.225149 7.577975 8.564193 8.370341 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734885 3.973907 4.898665 4.949023 4.018670 45 H 3.456499 4.470862 5.687000 6.109055 5.412049 46 H 3.350396 3.701922 4.812326 5.528514 5.299705 47 H 4.010668 4.736858 5.666155 6.000056 5.444449 48 H 2.669735 3.181401 3.947203 4.292498 3.923320 31 32 33 34 35 31 C 0.000000 32 H 6.411580 0.000000 33 H 2.987878 4.162497 0.000000 34 H 4.436404 4.880986 4.865364 0.000000 35 H 2.792151 7.124611 4.746506 3.537606 0.000000 36 H 7.798880 8.815264 8.533827 5.318117 5.198803 37 H 9.084043 8.440295 9.244464 5.702659 6.800878 38 H 11.008022 9.191680 10.887706 7.081041 8.937804 39 H 9.484279 7.399833 9.493928 5.053157 8.091920 40 H 7.156016 6.464174 7.559686 2.810599 5.629111 41 H 3.371465 5.128790 4.055704 3.180202 4.515091 42 H 3.388367 7.825427 4.616133 6.935453 6.025884 43 H 2.133800 7.914603 3.969345 6.558044 4.529363 44 H 2.787689 5.163009 2.714210 3.617908 2.592955 45 H 4.094686 4.590163 3.807019 2.510093 3.091201 46 H 4.293681 7.291108 6.156077 2.657900 3.062331 47 H 4.447391 8.528190 6.766034 3.933987 2.517888 48 H 3.119816 7.773042 5.643896 3.751421 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309965 0.000000 38 H 4.712105 2.466652 0.000000 39 H 6.289129 4.958116 4.298250 0.000000 40 H 4.746981 4.295629 4.958570 2.481846 0.000000 41 H 8.267789 8.877807 10.191160 7.486485 5.567692 42 H 11.068912 12.228508 13.944768 11.703252 9.590505 43 H 9.643808 11.082714 13.086135 11.599311 9.274016 44 H 5.965996 7.004344 8.971562 8.267273 6.075431 45 H 4.824949 5.459905 7.269922 6.604414 4.538241 46 H 5.807201 6.867845 8.445863 6.358104 4.011322 47 H 5.388613 6.974393 8.872163 7.525453 5.128679 48 H 6.710534 8.108407 9.923089 8.076541 5.683597 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466627 5.945744 4.491557 0.000000 45 H 4.550938 7.164017 6.059288 1.779293 0.000000 46 H 3.530797 6.493101 6.136213 4.755744 4.369447 47 H 4.902371 6.922407 6.029083 4.927159 4.844568 48 H 3.520050 5.196629 4.635349 4.446889 4.747873 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367496 0.0722979 0.0649765 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1229417710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000011 0.000009 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2969. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2399 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2969. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3227 384. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000004 -0.000004119 -0.000002102 2 9 -0.000001203 -0.000001888 -0.000000599 3 9 0.000001952 0.000004325 0.000001538 4 8 0.000000756 0.000001512 0.000000113 5 7 -0.000002608 0.000001226 0.000001389 6 7 -0.000003006 0.000001578 0.000001882 7 7 -0.000004407 0.000003427 0.000002857 8 7 0.000000887 -0.000001160 -0.000000576 9 7 0.000001297 0.000001460 0.000000511 10 6 -0.000003920 0.000003269 0.000002673 11 6 -0.000003260 0.000001869 0.000001832 12 6 -0.000002187 -0.000000167 0.000000597 13 6 0.000000231 -0.000000358 0.000000081 14 6 0.000000837 -0.000001648 -0.000001075 15 6 0.000002813 -0.000001252 -0.000001592 16 6 0.000000357 -0.000002196 -0.000001412 17 6 0.000000089 -0.000004095 -0.000002046 18 6 0.000000391 -0.000002254 -0.000001111 19 6 0.000001077 0.000000933 0.000000087 20 6 0.000000588 -0.000001394 -0.000000858 21 6 -0.000000229 -0.000002130 -0.000001085 22 6 -0.000000160 -0.000001432 -0.000000606 23 6 0.000000916 0.000000121 -0.000000186 24 6 0.000001762 0.000000946 -0.000000282 25 6 0.000001472 0.000000137 -0.000000432 26 6 0.000000286 0.000000759 0.000000282 27 6 0.000001043 0.000002307 0.000000756 28 6 0.000001295 0.000002838 0.000000977 29 6 0.000000485 0.000001809 0.000000778 30 6 -0.000000228 0.000000322 0.000000176 31 6 -0.000000335 -0.000000188 -0.000000089 32 1 -0.000004079 0.000004170 0.000003327 33 1 -0.000003487 0.000001250 0.000001864 34 1 0.000000627 0.000000804 0.000000311 35 1 0.000000372 -0.000002501 -0.000001257 36 1 -0.000000253 -0.000004969 -0.000002341 37 1 -0.000000897 -0.000003500 -0.000001457 38 1 -0.000000600 -0.000002123 -0.000000816 39 1 0.000002368 0.000002140 0.000000326 40 1 0.000002063 0.000000750 -0.000000232 41 1 0.000001512 0.000003007 0.000001046 42 1 0.000000741 0.000002358 0.000000918 43 1 -0.000000706 -0.000000545 -0.000000036 44 1 -0.000002584 -0.000001348 0.000000315 45 1 -0.000002161 -0.000000795 0.000000269 46 1 0.000003465 -0.000000217 -0.000001166 47 1 0.000003540 -0.000002249 -0.000002213 48 1 0.000003096 -0.000000791 -0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004969 RMS 0.000001855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000109 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= -3.18D-12 DEPred=-5.82D-11 R= 5.47D-02 Trust test= 5.47D-02 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.90107183D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51208 0.48792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 0.00000 2.56010 R4 2.53490 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 0.00000 -0.00000 2.06295 R21 2.94851 0.00000 -0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 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0.00000 -0.00031 D98 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13493 D99 3.13849 -0.00000 -0.00000 -0.00000 -0.00000 3.13849 D100 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D101 -3.10763 -0.00000 -0.00000 0.00000 -0.00000 -3.10763 D102 0.02451 -0.00000 -0.00000 0.00000 -0.00000 0.02451 D103 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02333 0.00000 0.00000 -0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 -0.00000 0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 -0.00000 0.00000 0.00205 D111 0.00938 -0.00000 -0.00000 0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 -0.00000 0.00000 3.13847 D117 -0.00018 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 0.00000 -0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 -0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.831106D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963343 7.934011 6.651644 2 9 0 -2.033488 10.791882 2.892931 3 9 0 2.330444 9.570825 -0.073266 4 8 0 1.107541 8.410840 4.416128 5 7 0 1.139977 11.152631 5.064390 6 7 0 2.168731 10.875931 5.890126 7 7 0 2.738519 12.508546 4.434598 8 7 0 -0.478882 7.355809 6.488329 9 7 0 3.707009 4.241664 12.056708 10 6 0 3.100270 11.713537 5.476470 11 6 0 1.500068 12.121398 4.200878 12 6 0 -0.086708 10.387083 5.130327 13 6 0 -0.047050 9.169788 4.171170 14 6 0 -1.327770 8.298332 4.357736 15 6 0 -1.293600 7.068911 3.440058 16 6 0 -1.457885 7.852545 5.790806 17 6 0 -2.195268 7.250148 8.027594 18 6 0 -0.874473 7.014122 7.766722 19 6 0 2.936080 4.713983 11.333913 20 6 0 0.108863 6.431823 8.698279 21 6 0 -0.140700 6.388305 10.075659 22 6 0 0.780893 5.823554 10.942997 23 6 0 1.975858 5.299546 10.436791 24 6 0 2.241273 5.346955 9.064416 25 6 0 1.310555 5.910767 8.204366 26 6 0 0.048636 9.668730 2.734308 27 6 0 1.163741 9.371498 1.952156 28 6 0 1.248244 9.869676 0.660846 29 6 0 0.260981 10.664944 0.101223 30 6 0 -0.856144 10.968312 0.872959 31 6 0 -0.940071 10.468419 2.161387 32 1 0 4.072565 11.757389 5.945569 33 1 0 0.833761 12.504632 3.439945 34 1 0 1.010898 8.011560 5.298144 35 1 0 -2.196967 8.913804 4.110614 36 1 0 -2.752089 7.042117 8.928931 37 1 0 -1.053363 6.815312 10.477748 38 1 0 0.587757 5.792834 12.009295 39 1 0 3.170488 4.941019 8.680802 40 1 0 1.505580 5.945964 7.138815 41 1 0 1.961107 8.762112 2.357488 42 1 0 0.371493 11.034070 -0.911212 43 1 0 -1.661409 11.585860 0.492824 44 1 0 -0.929927 11.037471 4.890368 45 1 0 -0.180565 10.044676 6.162648 46 1 0 -0.400350 6.477146 3.649383 47 1 0 -2.176663 6.447440 3.604252 48 1 0 -1.273976 7.375085 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812481 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668725 4.225583 4.795385 0.000000 5 N 5.451249 3.862157 5.505891 2.817572 0.000000 6 N 5.964309 5.162256 6.106676 3.061938 1.347864 7 N 7.638906 5.300540 5.396069 4.410399 2.188717 8 N 2.556078 5.210594 7.473496 2.814933 4.366253 9 N 9.345680 12.642526 13.320329 9.083926 10.160886 10 C 7.241081 5.820619 5.998618 4.000388 2.080186 11 C 6.592609 3.995542 5.046113 3.737465 1.346784 12 C 4.075168 2.993285 5.795368 2.416991 1.447469 13 C 4.023016 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976824 5.885198 2.438608 3.838770 15 C 3.721655 3.835009 5.633535 2.918726 5.023695 16 C 1.736111 4.167577 7.189664 2.963586 4.262292 17 C 1.717803 6.239777 9.565122 5.029755 5.927378 18 C 2.540270 6.274443 8.847240 4.135902 5.337403 19 C 8.191179 11.527690 12.412874 8.053946 9.164556 20 C 3.985440 7.569798 9.577513 4.821896 6.046021 21 C 4.698979 8.635144 10.919509 6.138325 7.032193 22 C 6.073636 9.869579 11.738876 7.028567 7.942671 23 C 6.757474 10.156300 11.350368 6.832459 7.988741 24 C 6.293040 9.274052 10.067088 5.681489 7.135750 25 C 4.977014 7.951053 9.107986 4.543383 6.112747 26 C 5.237059 2.371049 3.619214 2.352039 2.970231 27 C 6.417505 3.622820 2.345904 2.645218 3.585945 28 C 7.574557 4.074608 1.341414 4.031147 4.587907 29 C 7.795016 3.615845 2.347386 4.941261 5.063942 30 C 6.858605 2.344686 3.605920 4.790696 4.646135 31 C 5.538885 1.354749 4.061481 3.675623 3.636231 32 H 8.038704 6.894541 6.636446 4.725457 3.121263 33 H 6.754523 3.384354 4.815593 4.217466 2.135532 34 H 4.199114 4.773209 5.746700 0.972994 3.152400 35 H 2.829162 2.244249 6.199515 3.356499 4.130040 36 H 2.454820 7.142158 10.642653 6.093893 6.854135 37 H 4.420247 8.619930 11.417833 6.630116 7.275130 38 H 6.774908 10.722383 12.778829 8.048622 8.789998 39 H 7.120349 9.737218 9.938535 5.872210 7.468971 40 H 4.915377 7.350881 8.113824 3.694194 5.616607 41 H 6.586025 4.512588 2.588242 2.256095 3.703532 42 H 8.827700 4.507116 2.584710 5.983616 6.025981 43 H 7.277505 2.555261 4.507296 5.756748 5.379096 44 H 4.107108 2.295195 6.117086 3.357882 2.080396 45 H 3.526737 3.831800 6.739164 2.716426 2.043910 46 H 4.207726 4.675073 5.557536 2.569204 5.122013 47 H 3.480712 4.404617 6.602552 3.911531 5.938933 48 H 4.616657 3.535901 4.887654 3.292832 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445105 6.412502 0.000000 9 N 9.187302 11.286092 7.630624 0.000000 10 C 1.319266 1.359560 5.729222 9.974795 0.000000 11 C 2.202693 1.318435 5.644423 11.343494 2.086656 12 C 2.429664 3.600910 3.344637 10.006658 3.469312 13 C 3.282593 4.356156 2.974261 10.028014 4.252069 14 C 4.606273 5.853761 2.479594 10.053841 5.702871 15 C 5.699470 6.843736 3.168285 10.355967 6.710113 16 C 4.722612 6.413069 1.300666 8.886850 5.981876 17 C 6.062966 8.056217 2.307917 7.753812 7.380569 18 C 5.262725 7.371938 1.381134 6.861521 6.567218 19 C 8.257920 10.411282 6.490061 1.157518 9.128546 20 C 5.646137 7.875318 2.466388 5.387253 6.872050 21 C 6.556748 8.807316 3.730867 4.830888 7.746904 22 C 7.279018 9.533136 4.876362 3.507831 8.363870 23 C 7.197598 9.411570 5.083730 2.596175 8.185863 24 C 6.375810 8.542298 4.250995 3.510536 7.358301 25 C 5.544819 7.731812 2.869671 4.834194 6.657074 26 C 3.988900 4.265092 4.440783 11.390516 4.584011 27 C 4.333696 4.299245 5.228583 11.614016 4.653609 28 C 5.404184 4.840016 6.577389 12.945490 5.479057 29 C 6.098805 5.321203 7.231383 14.002402 6.168825 30 C 5.859212 5.289536 6.687667 13.825570 6.115626 31 C 4.871777 4.781384 5.350090 12.581145 5.372565 32 H 2.098721 2.151035 6.354854 9.693594 1.080432 33 H 3.230820 2.148826 6.125852 12.279283 3.148068 34 H 3.145733 4.894208 2.016431 8.195078 4.254634 35 H 5.106459 6.114422 3.321550 10.946517 6.145307 36 H 6.938799 8.956989 3.349986 7.703600 8.245711 37 H 6.922195 9.127483 4.066648 5.637191 8.139905 38 H 8.110585 10.349039 5.836238 3.483979 9.167620 39 H 6.634348 8.688171 4.894492 3.489082 7.492642 40 H 5.128700 7.204194 2.519698 5.651248 6.210582 41 H 4.121998 4.353679 4.999508 10.842393 4.442595 42 H 7.036566 6.029475 8.306982 15.014306 6.979282 43 H 6.656188 5.978988 7.432213 14.713277 6.893956 44 H 3.259952 3.978603 4.038757 10.910572 4.128325 45 H 2.506880 4.192597 2.724898 9.139372 3.744305 46 H 5.565107 6.844476 2.972849 9.620337 6.558383 47 H 6.612049 7.847642 3.467779 10.532191 7.686547 48 H 6.028861 6.828323 4.173123 11.315520 6.889995 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332635 1.550278 0.000000 14 C 4.757846 2.549513 1.560284 0.000000 15 C 5.823319 3.914571 2.549921 1.534528 0.000000 16 C 5.431432 2.956390 2.519684 1.506435 2.483362 17 C 7.213067 4.762409 4.813716 3.913962 4.678818 18 C 6.666180 4.352933 4.273117 3.670948 4.347262 19 C 10.383261 8.933408 8.947522 8.927206 9.260066 20 C 7.384668 5.330348 5.292965 4.938429 5.479203 21 C 8.370993 6.359988 6.527512 6.144264 6.769313 22 C 9.253984 7.440810 7.598711 7.344157 7.883433 23 C 9.254763 7.635166 7.637338 7.540662 7.923022 24 C 8.372363 6.804369 6.617729 6.603145 6.862496 25 C 7.391601 5.607091 5.360129 5.240018 5.551716 26 C 3.205162 2.505046 1.524031 2.531404 3.009774 27 C 3.568167 3.563118 2.535887 3.625759 3.681614 28 C 4.203034 4.693194 3.806573 4.771998 4.693535 29 C 4.523690 5.048761 4.346820 5.122781 5.147426 30 C 4.237497 4.365208 3.842853 4.415303 4.688997 31 C 3.584151 3.090218 2.554047 3.111838 3.649197 32 H 3.129568 4.454426 5.178359 6.606808 7.553485 33 H 1.081597 2.861585 3.525861 4.817418 5.837184 34 H 4.281827 2.622215 1.931532 2.536922 3.106731 35 H 4.895393 2.768314 2.165950 1.093334 2.160867 36 H 8.138452 5.720353 5.872010 4.950008 5.679404 37 H 8.606605 6.502836 6.806552 6.303109 7.046353 38 H 10.092294 8.299532 8.558213 8.276057 8.865647 39 H 8.626579 7.271507 6.969349 7.084827 7.205650 40 H 6.838675 5.127664 4.648722 4.614748 4.772548 41 H 3.859461 3.810868 2.736482 3.877215 3.825180 42 H 5.346908 6.093335 5.429671 6.175239 6.117890 43 H 4.902183 5.042141 4.687620 5.084948 5.405950 44 H 2.748666 1.091606 2.187454 2.818663 4.240888 45 H 3.314490 1.091668 2.179275 2.761069 4.184079 46 H 5.981080 4.192753 2.765394 2.163005 1.091741 47 H 6.787349 4.713555 3.502546 2.171211 1.092239 48 H 5.787568 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610190 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026317 2.502250 3.721979 1.400483 22 C 5.972772 4.403667 3.774442 2.455360 2.420821 23 C 6.316135 5.196862 4.265375 1.438658 2.791083 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486618 3.724069 1.399826 26 C 3.861388 6.237269 5.764050 10.336346 6.786025 27 C 4.890335 7.259064 6.597024 10.623134 7.434018 28 C 6.140720 8.543341 7.946924 11.972649 8.815744 29 C 6.575367 8.973369 8.566075 12.990128 9.583936 30 C 5.852804 8.173543 7.947322 12.764370 9.096516 31 C 4.503733 6.807729 6.584547 11.501014 7.754052 32 H 6.771826 7.995985 7.091430 8.940661 7.186793 33 H 5.693865 7.604679 7.196164 11.288432 8.065640 34 H 2.522477 4.278918 3.262420 7.142188 3.856183 35 H 2.120273 4.255642 4.327229 9.806259 5.702960 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817355 2.737934 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184731 5.877933 4.636271 2.673106 3.405342 40 H 3.772837 4.023319 2.683259 4.600321 2.149140 41 H 4.929958 7.191077 6.352621 9.895157 7.004761 42 H 7.641059 10.040348 9.644634 14.016551 10.657953 43 H 6.484418 8.709544 8.627262 13.634104 9.850251 44 H 3.351609 5.078099 4.946092 9.820986 6.065580 45 H 2.564225 3.917452 3.498403 8.054300 4.423335 46 H 2.756048 4.794580 4.179189 8.561105 5.074712 47 H 2.696661 4.495624 4.398066 9.428291 5.583277 48 H 3.437404 5.712070 5.401927 10.235687 6.524951 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043163 9.094182 9.062681 7.972180 6.755461 27 C 8.751703 9.673143 9.446128 8.242709 7.147611 28 C 10.133499 11.059482 10.815942 9.594847 8.519480 29 C 10.860035 11.885009 11.770822 10.608553 9.453292 30 C 10.304271 11.426027 11.472664 10.406422 9.166399 31 C 8.939912 10.082319 10.183427 9.165269 7.896525 32 H 7.977237 8.427324 8.140699 7.360333 6.849368 33 H 9.076989 10.046660 10.108091 9.211303 8.148993 34 H 5.175498 6.058435 5.889979 4.774803 3.598507 35 H 6.796186 8.068380 8.396180 7.547221 6.170879 36 H 2.926056 4.245388 5.259627 5.274996 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083824 41 H 8.344022 9.150901 8.790035 7.531578 6.537535 42 H 11.939715 12.955283 12.815456 11.634109 10.498754 43 H 11.007173 12.180933 12.313810 11.297214 10.025324 44 H 7.008913 8.169832 8.492948 7.736999 6.502725 45 H 5.355585 6.449341 6.740528 6.029439 4.845746 46 H 6.432133 7.417501 7.287113 6.130097 4.898556 47 H 6.784375 7.936847 8.077418 7.109332 5.797392 48 H 7.829518 8.930537 8.921482 7.809961 6.527723 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555780 5.486445 6.282400 7.062435 7.116613 33 H 3.026001 3.484097 3.852035 3.854814 3.435909 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020296 4.968306 5.018288 4.062169 36 H 7.288107 8.332774 9.610357 10.006592 9.160147 37 H 8.325698 9.172532 10.535563 11.145377 10.466053 38 H 10.066708 10.690399 12.076596 12.870370 12.364805 39 H 8.213282 8.302460 9.607620 10.716237 10.653846 40 H 5.948222 6.225155 7.577982 8.564199 8.370344 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734892 3.973915 4.898676 4.949036 4.018682 45 H 3.456499 4.470858 5.686998 6.109057 5.412053 46 H 3.350397 3.701923 4.812325 5.528513 5.299703 47 H 4.010669 4.736859 5.666156 6.000055 5.444448 48 H 2.669737 3.181403 3.947203 4.292497 3.923318 31 32 33 34 35 31 C 0.000000 32 H 6.411552 0.000000 33 H 2.987867 4.162497 0.000000 34 H 4.436404 4.881004 4.865385 0.000000 35 H 2.792150 7.124610 4.746489 3.537608 0.000000 36 H 7.798885 8.815335 8.533836 5.318129 5.198803 37 H 9.084045 8.440374 9.244472 5.702672 6.800874 38 H 11.008026 9.191767 10.887723 7.081055 8.937802 39 H 9.484283 7.399874 9.493952 5.053160 8.091923 40 H 7.156018 6.464202 7.559702 2.810599 5.629114 41 H 3.371465 5.128768 4.055746 3.180202 4.515090 42 H 3.388367 7.825380 4.616146 6.935453 6.025882 43 H 2.133801 7.914563 3.969324 6.558044 4.529360 44 H 2.787698 5.163008 2.714200 3.617902 2.592947 45 H 4.094691 4.590167 3.807014 2.510082 3.091212 46 H 4.293681 7.291118 6.156093 2.657906 3.062331 47 H 4.447391 8.528198 6.766034 3.933991 2.517889 48 H 3.119816 7.773037 5.643902 3.751426 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309966 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289125 4.958116 4.298251 0.000000 40 H 4.746978 4.295629 4.958571 2.481846 0.000000 41 H 8.267796 8.877819 10.191176 7.486498 5.567700 42 H 11.068914 12.228513 13.944778 11.703263 9.590511 43 H 9.643810 11.082714 13.086138 11.599316 9.274019 44 H 5.965997 7.004332 8.971550 8.267256 6.075413 45 H 4.824978 5.459913 7.269921 6.604391 4.538218 46 H 5.807193 6.867849 8.445873 6.358124 4.011341 47 H 5.388595 6.974387 8.872163 7.525469 5.128696 48 H 6.710524 8.108407 9.923094 8.076559 5.683613 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466633 5.945758 4.491569 0.000000 45 H 4.550931 7.164019 6.059295 1.779292 0.000000 46 H 3.530799 6.493098 6.136211 4.755740 4.369448 47 H 4.902373 6.922405 6.029082 4.927153 4.844574 48 H 3.520053 5.196628 4.635347 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722977 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219017631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000006 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2033 90. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2769 372. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000005 -0.000004367 -0.000002130 2 9 -0.000001199 -0.000001822 -0.000000531 3 9 0.000001984 0.000004352 0.000001528 4 8 0.000000712 0.000001269 0.000000429 5 7 -0.000002926 0.000000879 0.000001476 6 7 -0.000003050 0.000002107 0.000001931 7 7 -0.000003821 0.000003098 0.000002880 8 7 0.000000800 -0.000001366 -0.000000941 9 7 0.000001210 0.000001559 0.000000383 10 6 -0.000003753 0.000003355 0.000002675 11 6 -0.000003565 0.000001895 0.000002080 12 6 -0.000002028 -0.000000365 0.000000420 13 6 -0.000000037 0.000000045 0.000000025 14 6 0.000000939 -0.000001523 -0.000001037 15 6 0.000002889 -0.000001183 -0.000001474 16 6 0.000000629 -0.000002144 -0.000001262 17 6 0.000000015 -0.000003840 -0.000001887 18 6 0.000000395 -0.000002273 -0.000001276 19 6 0.000001106 0.000000897 0.000000144 20 6 0.000000588 -0.000001461 -0.000000894 21 6 -0.000000172 -0.000002211 -0.000001035 22 6 0.000000008 -0.000001494 -0.000000702 23 6 0.000000860 0.000000134 -0.000000199 24 6 0.000001657 0.000000933 -0.000000091 25 6 0.000001482 0.000000136 -0.000000408 26 6 0.000000239 0.000000644 0.000000229 27 6 0.000001011 0.000002274 0.000000790 28 6 0.000001148 0.000002842 0.000001024 29 6 0.000000604 0.000001844 0.000000748 30 6 -0.000000203 0.000000274 0.000000169 31 6 -0.000000331 -0.000000354 -0.000000025 32 1 -0.000004127 0.000004205 0.000003322 33 1 -0.000003549 0.000001340 0.000001665 34 1 0.000000690 0.000000844 0.000000192 35 1 0.000000327 -0.000002494 -0.000001323 36 1 -0.000000254 -0.000004883 -0.000002316 37 1 -0.000000903 -0.000003447 -0.000001433 38 1 -0.000000582 -0.000002087 -0.000000853 39 1 0.000002356 0.000002153 0.000000333 40 1 0.000002055 0.000000772 -0.000000261 41 1 0.000001514 0.000003042 0.000001027 42 1 0.000000733 0.000002362 0.000000936 43 1 -0.000000740 -0.000000531 -0.000000044 44 1 -0.000002598 -0.000001299 0.000000206 45 1 -0.000002187 -0.000000849 0.000000227 46 1 0.000003457 -0.000000209 -0.000001167 47 1 0.000003500 -0.000002279 -0.000002204 48 1 0.000003122 -0.000000771 -0.000001343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004883 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000027 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -4.00D-11 DEPred=-3.83D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.08820574D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10638 0.00000 0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85649 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 -0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 -0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 -0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 0.00000 0.00000 2.10562 A52 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 -0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 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0.00000 2.09474 A77 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 -0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 0.00000 0.00000 0.00000 0.00000 2.12511 A80 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14029 A85 3.14339 0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D2 3.12151 -0.00000 0.00000 0.00000 0.00000 3.12151 D3 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 0.00000 0.00000 -0.00000 -0.00000 -3.11002 D5 1.18028 0.00000 0.00000 0.00000 0.00000 1.18028 D6 -0.94344 0.00000 0.00000 0.00001 0.00001 -0.94344 D7 -3.03978 0.00000 0.00000 0.00001 0.00001 -3.03977 D8 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D9 3.08010 -0.00000 0.00000 -0.00000 -0.00000 3.08009 D10 -0.00969 0.00000 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0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.453712D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963339 7.934024 6.651649 2 9 0 -2.033492 10.791878 2.892925 3 9 0 2.330446 9.570823 -0.073265 4 8 0 1.107542 8.410848 4.416133 5 7 0 1.139972 11.152637 5.064392 6 7 0 2.168719 10.875942 5.890137 7 7 0 2.738521 12.508545 4.434600 8 7 0 -0.478881 7.355810 6.488329 9 7 0 3.707007 4.241647 12.056700 10 6 0 3.100263 11.713543 5.476481 11 6 0 1.500070 12.121397 4.200875 12 6 0 -0.086714 10.387090 5.130324 13 6 0 -0.047051 9.169793 4.171170 14 6 0 -1.327769 8.298333 4.357737 15 6 0 -1.293594 7.068910 3.440063 16 6 0 -1.457883 7.852550 5.790808 17 6 0 -2.195264 7.250162 8.027599 18 6 0 -0.874471 7.014127 7.766724 19 6 0 2.936078 4.713970 11.333907 20 6 0 0.108865 6.431824 8.698279 21 6 0 -0.140697 6.388305 10.075659 22 6 0 0.780895 5.823549 10.942995 23 6 0 1.975858 5.299538 10.436787 24 6 0 2.241271 5.346948 9.064412 25 6 0 1.310554 5.910765 8.204364 26 6 0 0.048636 9.668730 2.734307 27 6 0 1.163742 9.371499 1.952157 28 6 0 1.248244 9.869673 0.660846 29 6 0 0.260980 10.664937 0.101219 30 6 0 -0.856146 10.968305 0.872953 31 6 0 -0.940074 10.468415 2.161383 32 1 0 4.072555 11.757397 5.945586 33 1 0 0.833769 12.504626 3.439934 34 1 0 1.010896 8.011567 5.298148 35 1 0 -2.196967 8.913802 4.110612 36 1 0 -2.752083 7.042135 8.928938 37 1 0 -1.053358 6.815314 10.477750 38 1 0 0.587760 5.792828 12.009293 39 1 0 3.170485 4.941009 8.680796 40 1 0 1.505578 5.945963 7.138813 41 1 0 1.961108 8.762116 2.357491 42 1 0 0.371493 11.034060 -0.911217 43 1 0 -1.661413 11.585849 0.492816 44 1 0 -0.929932 11.037477 4.890361 45 1 0 -0.180575 10.044684 6.162646 46 1 0 -0.400343 6.477148 3.649390 47 1 0 -2.176655 6.447437 3.604257 48 1 0 -1.273969 7.375081 2.391699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812478 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668721 4.225583 4.795386 0.000000 5 N 5.451239 3.862161 5.505895 2.817569 0.000000 6 N 5.964293 5.162260 6.106689 3.061939 1.347864 7 N 7.638897 5.300548 5.396071 4.410391 2.188717 8 N 2.556078 5.210596 7.473495 2.814932 4.366255 9 N 9.345680 12.642532 13.320326 9.083927 10.160897 10 C 7.241067 5.820625 5.998629 4.000384 2.080187 11 C 6.592602 3.995549 5.046110 3.737457 1.346784 12 C 4.075160 2.993285 5.795369 2.416991 1.447469 13 C 4.023012 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885197 2.438608 3.838770 15 C 3.721660 3.835010 5.633534 2.918726 5.023695 16 C 1.736111 4.167577 7.189663 2.963585 4.262289 17 C 1.717803 6.239776 9.565120 5.029752 5.927369 18 C 2.540270 6.274444 8.847238 4.135900 5.337401 19 C 8.191179 11.527696 12.412872 8.053947 9.164565 20 C 3.985440 7.569801 9.577511 4.821895 6.046022 21 C 4.698979 8.635149 10.919507 6.138324 7.032195 22 C 6.073636 9.869585 11.738874 7.028567 7.942675 23 C 6.757474 10.156305 11.350365 6.832459 7.988748 24 C 6.293040 9.274056 10.067085 5.681490 7.135758 25 C 4.977014 7.951056 9.107983 4.543383 6.112753 26 C 5.237056 2.371049 3.619214 2.352039 2.970234 27 C 6.417503 3.622820 2.345904 2.645219 3.585948 28 C 7.574555 4.074608 1.341414 4.031147 4.587912 29 C 7.795014 3.615845 2.347386 4.941261 5.063947 30 C 6.858603 2.344686 3.605920 4.790697 4.646140 31 C 5.538883 1.354749 4.061480 3.675623 3.636236 32 H 8.038688 6.894547 6.636461 4.725454 3.121263 33 H 6.754520 3.384363 4.815580 4.217456 2.135533 34 H 4.199110 4.773209 5.746700 0.972994 3.152400 35 H 2.829162 2.244249 6.199514 3.356499 4.130041 36 H 2.454820 7.142156 10.642651 6.093889 6.854125 37 H 4.420247 8.619935 11.417831 6.630114 7.275129 38 H 6.774908 10.722390 12.778827 8.048621 8.790003 39 H 7.120349 9.737222 9.938532 5.872212 7.468981 40 H 4.915377 7.350882 8.113820 3.694195 5.616613 41 H 6.586023 4.512588 2.588241 2.256096 3.703534 42 H 8.827699 4.507116 2.584710 5.983616 6.025987 43 H 7.277504 2.555261 4.507296 5.756749 5.379102 44 H 4.107103 2.295194 6.117084 3.357881 2.080396 45 H 3.526724 3.831798 6.739166 2.716427 2.043909 46 H 4.207730 4.675073 5.557535 2.569204 5.122011 47 H 3.480720 4.404618 6.602551 3.911531 5.938932 48 H 4.616661 3.535902 4.887652 3.292832 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445104 6.412500 0.000000 9 N 9.187312 11.286097 7.630624 0.000000 10 C 1.319266 1.359559 5.729219 9.974801 0.000000 11 C 2.202693 1.318435 5.644424 11.343501 2.086656 12 C 2.429664 3.600910 3.344642 10.006671 3.469312 13 C 3.282595 4.356153 2.974263 10.028018 4.252069 14 C 4.606272 5.853759 2.479594 10.053840 5.702869 15 C 5.699471 6.843733 3.168280 10.355958 6.710112 16 C 4.722606 6.413064 1.300666 8.886850 5.981870 17 C 6.062951 8.056206 2.307917 7.753812 7.380554 18 C 5.262718 7.371932 1.381134 6.861521 6.567209 19 C 8.257928 10.411286 6.490061 1.157518 9.128550 20 C 5.646135 7.875315 2.466388 5.387253 6.872045 21 C 6.556743 8.807314 3.730867 4.830888 7.746898 22 C 7.279018 9.533136 4.876362 3.507831 8.363867 23 C 7.197604 9.411572 5.083730 2.596176 8.185865 24 C 6.375818 8.542300 4.250994 3.510536 7.358305 25 C 5.544824 7.731811 2.869670 4.834194 6.657074 26 C 3.988907 4.265094 4.440784 11.390519 4.584017 27 C 4.333707 4.299245 5.228582 11.614016 4.653617 28 C 5.404196 4.840019 6.577388 12.945489 5.479067 29 C 6.098817 5.321211 7.231383 14.002403 6.168837 30 C 5.859221 5.289546 6.687668 13.825574 6.115638 31 C 4.871784 4.781391 5.350092 12.581149 5.372573 32 H 2.098721 2.151035 6.354849 9.693597 1.080432 33 H 3.230820 2.148826 6.125854 12.279291 3.148068 34 H 3.145735 4.894202 2.016429 8.195080 4.254631 35 H 5.106459 6.114424 3.321551 10.946518 6.145307 36 H 6.938781 8.956977 3.349986 7.703601 8.245694 37 H 6.922187 9.127479 4.066649 5.637191 8.139896 38 H 8.110583 10.349039 5.836238 3.483979 9.167616 39 H 6.634360 8.688174 4.894491 3.489082 7.492649 40 H 5.128707 7.204193 2.519697 5.651248 6.210583 41 H 4.122007 4.353674 4.999507 10.842391 4.442600 42 H 7.036579 6.029484 8.306982 15.014307 6.979296 43 H 6.656197 5.979000 7.432214 14.713282 6.893967 44 H 3.259951 3.978605 4.038765 10.910587 4.128326 45 H 2.506877 4.192597 2.724904 9.139388 3.744304 46 H 5.565107 6.844470 2.972842 9.620324 6.558380 47 H 6.612048 7.847640 3.467773 10.532178 7.686545 48 H 6.028864 6.828321 4.173119 11.315510 6.889996 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332632 1.550278 0.000000 14 C 4.757846 2.549512 1.560284 0.000000 15 C 5.823317 3.914570 2.549920 1.534528 0.000000 16 C 5.431430 2.956389 2.519683 1.506435 2.483362 17 C 7.213060 4.762405 4.813714 3.913962 4.678819 18 C 6.666178 4.352935 4.273117 3.670948 4.347259 19 C 10.383268 8.933420 8.947526 8.927206 9.260057 20 C 7.384669 5.330354 5.292966 4.938428 5.479197 21 C 8.370994 6.359994 6.527513 6.144264 6.769308 22 C 9.253987 7.440819 7.598714 7.344157 7.883427 23 C 9.254768 7.635177 7.637341 7.540661 7.923013 24 C 8.372367 6.804380 6.617732 6.603143 6.862487 25 C 7.391603 5.607099 5.360131 5.240016 5.551707 26 C 3.205161 2.505047 1.524031 2.531403 3.009773 27 C 3.568163 3.563118 2.535887 3.625759 3.681613 28 C 4.203033 4.693194 3.806574 4.771998 4.693534 29 C 4.523693 5.048762 4.346820 5.122781 5.147426 30 C 4.237504 4.365209 3.842853 4.415303 4.688997 31 C 3.584157 3.090219 2.554047 3.111838 3.649197 32 H 3.129567 4.454426 5.178359 6.606806 7.553483 33 H 1.081597 2.861585 3.525857 4.817418 5.837182 34 H 4.281822 2.622217 1.931533 2.536919 3.106727 35 H 4.895396 2.768314 2.165949 1.093334 2.160867 36 H 8.138445 5.720348 5.872008 4.950008 5.679406 37 H 8.606606 6.502841 6.806553 6.303110 7.046351 38 H 10.092299 8.299540 8.558216 8.276057 8.865641 39 H 8.626584 7.271518 6.969352 7.084825 7.205640 40 H 6.838676 5.127672 4.648724 4.614746 4.772538 41 H 3.859454 3.810868 2.736482 3.877214 3.825179 42 H 5.346912 6.093336 5.429672 6.175239 6.117889 43 H 4.902192 5.042141 4.687620 5.084948 5.405950 44 H 2.748669 1.091606 2.187455 2.818665 4.240889 45 H 3.314491 1.091668 2.179275 2.761067 4.184077 46 H 5.981075 4.192753 2.765394 2.163005 1.091741 47 H 6.787348 4.713555 3.502545 2.171211 1.092239 48 H 5.787567 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610190 5.704016 0.000000 20 C 3.595350 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026317 2.502251 3.721979 1.400483 22 C 5.972772 4.403667 3.774442 2.455360 2.420821 23 C 6.316135 5.196862 4.265375 1.438658 2.791084 24 C 5.538796 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757125 2.486618 3.724069 1.399826 26 C 3.861387 6.237267 5.764050 10.336349 6.786026 27 C 4.890334 7.259062 6.597022 10.623134 7.434017 28 C 6.140719 8.543339 7.946922 11.972648 8.815743 29 C 6.575366 8.973368 8.566075 12.990129 9.583936 30 C 5.852804 8.173542 7.947323 12.764374 9.096517 31 C 4.503733 6.807727 6.584548 11.501018 7.754054 32 H 6.771819 7.995967 7.091418 8.940662 7.186785 33 H 5.693865 7.604677 7.196165 11.288439 8.065643 34 H 2.522474 4.278914 3.262417 7.142189 3.856182 35 H 2.120274 4.255642 4.327230 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817356 2.737933 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184730 5.877934 4.636271 2.673106 3.405342 40 H 3.772836 4.023320 2.683259 4.600322 2.149140 41 H 4.929957 7.191075 6.352620 9.895155 7.004759 42 H 7.641058 10.040347 9.644633 14.016551 10.657953 43 H 6.484418 8.709543 8.627263 13.634109 9.850253 44 H 3.351611 5.078099 4.946098 9.821001 6.065589 45 H 2.564222 3.917445 3.498405 8.054315 4.423343 46 H 2.756047 4.794581 4.179185 8.561092 5.074704 47 H 2.696661 4.495628 4.398063 9.428279 5.583270 48 H 3.437404 5.712071 5.401924 10.235678 6.524945 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043164 9.094184 9.062683 7.972182 6.755462 27 C 8.751702 9.673142 9.446128 8.242708 7.147610 28 C 10.133499 11.059482 10.815941 9.594846 8.519478 29 C 10.860036 11.885010 11.770823 10.608553 9.453292 30 C 10.304274 11.426030 11.472667 10.406423 9.166400 31 C 8.939915 10.082323 10.183431 9.165271 7.896526 32 H 7.977226 8.427317 8.140698 7.360335 6.849367 33 H 9.076994 10.046667 10.108097 9.211307 8.148996 34 H 5.175496 6.058434 5.889980 4.774805 3.598508 35 H 6.796188 8.068382 8.396181 7.547220 6.170879 36 H 2.926056 4.245387 5.259627 5.274997 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083824 41 H 8.344020 9.150899 8.790033 7.531577 6.537534 42 H 11.939716 12.955284 12.815456 11.634109 10.498753 43 H 11.007176 12.180937 12.313814 11.297216 10.025325 44 H 7.008924 8.169844 8.492962 7.737011 6.502736 45 H 5.355593 6.449353 6.740542 6.029454 4.845758 46 H 6.432126 7.417492 7.287101 6.130084 4.898545 47 H 6.784369 7.936839 8.077407 7.109320 5.797382 48 H 7.829513 8.930531 8.921474 7.809951 6.527715 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555787 5.486454 6.282413 7.062450 7.116626 33 H 3.025996 3.484085 3.852025 3.854810 3.435911 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020296 4.968306 5.018288 4.062169 36 H 7.288105 8.332772 9.610356 10.006591 9.160146 37 H 8.325700 9.172532 10.535563 11.145379 10.466056 38 H 10.066710 10.690399 12.076596 12.870372 12.364809 39 H 8.213283 8.302459 9.607619 10.716236 10.653847 40 H 5.948222 6.225154 7.577980 8.564197 8.370344 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734891 3.973914 4.898675 4.949034 4.018680 45 H 3.456499 4.470859 5.686999 6.109057 5.412053 46 H 3.350397 3.701922 4.812325 5.528512 5.299703 47 H 4.010669 4.736858 5.666155 6.000054 5.444448 48 H 2.669736 3.181402 3.947202 4.292496 3.923318 31 32 33 34 35 31 C 0.000000 32 H 6.411561 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436404 4.881001 4.865380 0.000000 35 H 2.792150 7.124610 4.746493 3.537606 0.000000 36 H 7.798883 8.815314 8.533833 5.318124 5.198803 37 H 9.084048 8.440359 9.244478 5.702670 6.800877 38 H 11.008031 9.191759 10.887731 7.081054 8.937805 39 H 9.484285 7.399881 9.493955 5.053163 8.091922 40 H 7.156018 6.464203 7.559702 2.810601 5.629112 41 H 3.371464 5.128775 4.055731 3.180202 4.515090 42 H 3.388367 7.825396 4.616143 6.935453 6.025882 43 H 2.133801 7.914577 3.969331 6.558044 4.529361 44 H 2.787697 5.163008 2.714205 3.617905 2.592949 45 H 4.094691 4.590165 3.807016 2.510085 3.091209 46 H 4.293681 7.291115 6.156087 2.657901 3.062331 47 H 4.447391 8.528196 6.766033 3.933987 2.517889 48 H 3.119816 7.773039 5.643899 3.751422 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309963 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267794 8.877817 10.191175 7.486496 5.567698 42 H 11.068913 12.228515 13.944780 11.703262 9.590509 43 H 9.643809 11.082718 13.086143 11.599317 9.274019 44 H 5.965995 7.004342 8.971562 8.267269 6.075422 45 H 4.824969 5.459918 7.269932 6.604406 4.538230 46 H 5.807195 6.867844 8.445864 6.358111 4.011329 47 H 5.388600 6.974384 8.872155 7.525455 5.128684 48 H 6.710526 8.108404 9.923088 8.076547 5.683604 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466632 5.945757 4.491568 0.000000 45 H 4.550933 7.164020 6.059294 1.779292 0.000000 46 H 3.530798 6.493098 6.136212 4.755741 4.369447 47 H 4.902372 6.922404 6.029082 4.927154 4.844572 48 H 3.520052 5.196627 4.635347 4.446889 4.747877 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722977 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218827233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000013 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3227 384. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000010 -0.000004261 -0.000002120 2 9 -0.000001174 -0.000001859 -0.000000552 3 9 0.000001986 0.000004345 0.000001516 4 8 0.000000746 0.000001299 0.000000338 5 7 -0.000002709 0.000001217 0.000001402 6 7 -0.000002976 0.000001792 0.000001824 7 7 -0.000004220 0.000003286 0.000002892 8 7 0.000000774 -0.000001235 -0.000000815 9 7 0.000001226 0.000001566 0.000000420 10 6 -0.000003785 0.000003207 0.000002767 11 6 -0.000003537 0.000001846 0.000001904 12 6 -0.000002066 -0.000000337 0.000000487 13 6 0.000000037 -0.000000001 0.000000017 14 6 0.000000869 -0.000001535 -0.000001050 15 6 0.000002875 -0.000001189 -0.000001475 16 6 0.000000571 -0.000002305 -0.000001329 17 6 -0.000000000 -0.000004010 -0.000001969 18 6 0.000000457 -0.000002237 -0.000001211 19 6 0.000001186 0.000000832 0.000000200 20 6 0.000000580 -0.000001444 -0.000000867 21 6 -0.000000196 -0.000002230 -0.000001092 22 6 -0.000000117 -0.000001416 -0.000000660 23 6 0.000000863 0.000000160 -0.000000269 24 6 0.000001686 0.000000931 -0.000000201 25 6 0.000001447 0.000000169 -0.000000395 26 6 0.000000245 0.000000692 0.000000283 27 6 0.000001029 0.000002242 0.000000779 28 6 0.000001201 0.000002803 0.000001043 29 6 0.000000558 0.000001868 0.000000739 30 6 -0.000000214 0.000000286 0.000000202 31 6 -0.000000357 -0.000000272 -0.000000021 32 1 -0.000004053 0.000004195 0.000003339 33 1 -0.000003495 0.000001311 0.000001791 34 1 0.000000708 0.000000852 0.000000207 35 1 0.000000319 -0.000002489 -0.000001315 36 1 -0.000000260 -0.000004908 -0.000002329 37 1 -0.000000877 -0.000003469 -0.000001424 38 1 -0.000000576 -0.000002098 -0.000000816 39 1 0.000002375 0.000002152 0.000000343 40 1 0.000002065 0.000000762 -0.000000246 41 1 0.000001511 0.000003021 0.000001027 42 1 0.000000738 0.000002366 0.000000931 43 1 -0.000000714 -0.000000529 -0.000000034 44 1 -0.000002591 -0.000001288 0.000000202 45 1 -0.000002197 -0.000000853 0.000000261 46 1 0.000003443 -0.000000202 -0.000001172 47 1 0.000003513 -0.000002264 -0.000002207 48 1 0.000003114 -0.000000772 -0.000001349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004908 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000058 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= 8.19D-12 DEPred=-2.45D-12 R=-3.34D+00 Trust test=-3.34D+00 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-7.57253470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 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 0.000126 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.420230D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963353 7.933975 6.651629 2 9 0 -2.033479 10.791895 2.892948 3 9 0 2.330433 9.570826 -0.073275 4 8 0 1.107541 8.410824 4.416118 5 7 0 1.139991 11.152618 5.064388 6 7 0 2.168759 10.875904 5.890100 7 7 0 2.738520 12.508548 4.434592 8 7 0 -0.478881 7.355811 6.488330 9 7 0 3.707009 4.241701 12.056730 10 6 0 3.100290 11.713520 5.476444 11 6 0 1.500065 12.121402 4.200887 12 6 0 -0.086693 10.387071 5.130334 13 6 0 -0.047047 9.169781 4.171169 14 6 0 -1.327771 8.298331 4.357734 15 6 0 -1.293611 7.068915 3.440050 16 6 0 -1.457887 7.852537 5.790802 17 6 0 -2.195278 7.250115 8.027580 18 6 0 -0.874478 7.014110 7.766718 19 6 0 2.936079 4.714012 11.333930 20 6 0 0.108860 6.431823 8.698279 21 6 0 -0.140711 6.388301 10.075658 22 6 0 0.780883 5.823560 10.943002 23 6 0 1.975857 5.299565 10.436802 24 6 0 2.241279 5.346977 9.064429 25 6 0 1.310560 5.910780 8.204374 26 6 0 0.048637 9.668731 2.734310 27 6 0 1.163737 9.371496 1.952152 28 6 0 1.248237 9.869680 0.660844 29 6 0 0.260977 10.664957 0.101229 30 6 0 -0.856143 10.968329 0.872972 31 6 0 -0.940067 10.468430 2.161398 32 1 0 4.072594 11.757363 5.945526 33 1 0 0.833744 12.504649 3.439973 34 1 0 1.010902 8.011548 5.298136 35 1 0 -2.196965 8.913809 4.110617 36 1 0 -2.752102 7.042069 8.928912 37 1 0 -1.053381 6.815299 10.477741 38 1 0 0.587741 5.792837 12.009299 39 1 0 3.170502 4.941051 8.680820 40 1 0 1.505591 5.945979 7.138824 41 1 0 1.961100 8.762103 2.357477 42 1 0 0.371487 11.034088 -0.911205 43 1 0 -1.661406 11.585883 0.492843 44 1 0 -0.929913 11.037461 4.890388 45 1 0 -0.180541 10.044657 6.162654 46 1 0 -0.400364 6.477144 3.649368 47 1 0 -2.176677 6.447448 3.604243 48 1 0 -1.273989 7.375094 2.391688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812489 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668733 4.225583 4.795385 0.000000 5 N 5.451277 3.862148 5.505887 2.817577 0.000000 6 N 5.964348 5.162247 6.106653 3.061932 1.347863 7 N 7.638934 5.300522 5.396073 4.410416 2.188717 8 N 2.556079 5.210587 7.473499 2.814933 4.366245 9 N 9.345680 12.642513 13.320343 9.083929 10.160866 10 C 7.241117 5.820604 5.998599 4.000393 2.080186 11 C 6.592630 3.995526 5.046128 3.737484 1.346784 12 C 4.075191 2.993285 5.795369 2.416992 1.447469 13 C 4.023026 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885197 2.438608 3.838771 15 C 3.721640 3.835011 5.633534 2.918725 5.023696 16 C 1.736111 4.167576 7.189665 2.963589 4.262297 17 C 1.717803 6.239779 9.565125 5.029763 5.927399 18 C 2.540270 6.274438 8.847244 4.135907 5.337407 19 C 8.191179 11.527678 12.412888 8.053949 9.164537 20 C 3.985440 7.569790 9.577520 4.821900 6.046016 21 C 4.698978 8.635134 10.919517 6.138332 7.032193 22 C 6.073635 9.869567 11.738886 7.028574 7.942664 23 C 6.757473 10.156289 11.350379 6.832462 7.988725 24 C 6.293040 9.274043 10.067098 5.681489 7.135729 25 C 4.977014 7.951046 9.107994 4.543382 6.112730 26 C 5.237065 2.371049 3.619214 2.352038 2.970225 27 C 6.417509 3.622820 2.345904 2.645218 3.585941 28 C 7.574559 4.074608 1.341414 4.031146 4.587902 29 C 7.795018 3.615845 2.347386 4.941261 5.063934 30 C 6.858609 2.344686 3.605920 4.790696 4.646125 31 C 5.538891 1.354749 4.061480 3.675623 3.636222 32 H 8.038745 6.894526 6.636417 4.725458 3.121262 33 H 6.754534 3.384336 4.815631 4.217490 2.135532 34 H 4.199126 4.773209 5.746700 0.972994 3.152400 35 H 2.829163 2.244249 6.199512 3.356499 4.130039 36 H 2.454820 7.142162 10.642656 6.093902 6.854163 37 H 4.420245 8.619919 11.417840 6.630125 7.275137 38 H 6.774907 10.722370 12.778840 8.048630 8.789995 39 H 7.120350 9.737210 9.938547 5.872207 7.468943 40 H 4.915378 7.350876 8.113830 3.694189 5.616585 41 H 6.586028 4.512588 2.588241 2.256095 3.703532 42 H 8.827701 4.507116 2.584710 5.983615 6.025973 43 H 7.277509 2.555261 4.507296 5.756748 5.379086 44 H 4.107124 2.295196 6.117092 3.357882 2.080395 45 H 3.526771 3.831804 6.739162 2.716423 2.043911 46 H 4.207712 4.675074 5.557535 2.569203 5.122015 47 H 3.480687 4.404619 6.602550 3.911531 5.938934 48 H 4.616643 3.535904 4.887652 3.292831 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445102 6.412503 0.000000 9 N 9.187284 11.286085 7.630625 0.000000 10 C 1.319266 1.359560 5.729224 9.974785 0.000000 11 C 2.202693 1.318435 5.644420 11.343480 2.086656 12 C 2.429664 3.600910 3.344622 10.006633 3.469312 13 C 3.282587 4.356161 2.974256 10.028009 4.252068 14 C 4.606273 5.853764 2.479595 10.053844 5.702872 15 C 5.699467 6.843741 3.168297 10.355989 6.710113 16 C 4.722623 6.413078 1.300666 8.886851 5.981888 17 C 6.063002 8.056243 2.307917 7.753811 7.380605 18 C 5.262740 7.371950 1.381134 6.861521 6.567236 19 C 8.257904 10.411277 6.490062 1.157518 9.128539 20 C 5.646142 7.875324 2.466389 5.387253 6.872060 21 C 6.556762 8.807327 3.730866 4.830889 7.746923 22 C 7.279024 9.533142 4.876362 3.507831 8.363883 23 C 7.197587 9.411568 5.083731 2.596176 8.185861 24 C 6.375786 8.542291 4.250997 3.510536 7.358288 25 C 5.544802 7.731808 2.869673 4.834194 6.657066 26 C 3.988884 4.265089 4.440781 11.390515 4.583999 27 C 4.333676 4.299249 5.228584 11.614022 4.653595 28 C 5.404162 4.840014 6.577390 12.945498 5.479037 29 C 6.098784 5.321192 7.231383 14.002405 6.168802 30 C 5.859194 5.289519 6.687664 13.825568 6.115605 31 C 4.871762 4.781370 5.350087 12.581139 5.372548 32 H 2.098720 2.151035 6.354858 9.693588 1.080432 33 H 3.230820 2.148826 6.125846 12.279269 3.148068 34 H 3.145726 4.894219 2.016434 8.195079 4.254637 35 H 5.106459 6.114419 3.321549 10.946516 6.145305 36 H 6.938843 8.957021 3.349986 7.703598 8.245756 37 H 6.922222 9.127499 4.066646 5.637191 8.139934 38 H 8.110597 10.349048 5.836238 3.483979 9.167638 39 H 6.634311 8.688157 4.894495 3.489083 7.492616 40 H 5.128670 7.204185 2.519702 5.651248 6.210563 41 H 4.121978 4.353692 4.999511 10.842404 4.442586 42 H 7.036544 6.029463 8.306982 15.014311 6.979258 43 H 6.656171 5.978966 7.432209 14.713271 6.893933 44 H 3.259954 3.978599 4.038737 10.910539 4.128324 45 H 2.506884 4.192597 2.724879 9.139337 3.744308 46 H 5.565103 6.844487 2.972865 9.620366 6.558386 47 H 6.612048 7.847647 3.467793 10.532218 7.686549 48 H 6.028853 6.828325 4.173133 11.315543 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332642 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823326 3.914571 2.549921 1.534528 0.000000 16 C 5.431437 2.956391 2.519685 1.506435 2.483362 17 C 7.213084 4.762422 4.813723 3.913962 4.678811 18 C 6.666185 4.352928 4.273117 3.670949 4.347267 19 C 10.383249 8.933384 8.947517 8.927210 9.260086 20 C 7.384667 5.330334 5.292962 4.938430 5.479214 21 C 8.370993 6.359977 6.527510 6.144264 6.769321 22 C 9.253980 7.440795 7.598709 7.344158 7.883446 23 C 9.254754 7.635144 7.637334 7.540664 7.923040 24 C 8.372351 6.804344 6.617723 6.603149 6.862518 25 C 7.391593 5.607068 5.360124 5.240022 5.551736 26 C 3.205165 2.505046 1.524031 2.531403 3.009774 27 C 3.568180 3.563118 2.535887 3.625758 3.681614 28 C 4.203043 4.693194 3.806574 4.771997 4.693534 29 C 4.523690 5.048762 4.346820 5.122780 5.147425 30 C 4.237489 4.365209 3.842853 4.415302 4.688998 31 C 3.584143 3.090219 2.554047 3.111838 3.649198 32 H 3.129567 4.454426 5.178355 6.606809 7.553483 33 H 1.081597 2.861584 3.525873 4.817420 5.837194 34 H 4.281838 2.622209 1.931532 2.536926 3.106738 35 H 4.895389 2.768315 2.165950 1.093334 2.160867 36 H 8.138474 5.720370 5.872018 4.950008 5.679395 37 H 8.606608 6.502830 6.806552 6.303107 7.046356 38 H 10.092292 8.299518 8.558211 8.276057 8.865658 39 H 8.626563 7.271478 6.969342 7.084833 7.205677 40 H 6.838665 5.127640 4.648715 4.614754 4.772572 41 H 3.859482 3.810868 2.736482 3.877214 3.825179 42 H 5.346908 6.093337 5.429672 6.175238 6.117889 43 H 4.902170 5.042142 4.687621 5.084948 5.405951 44 H 2.748660 1.091605 2.187455 2.818660 4.240886 45 H 3.314488 1.091668 2.179275 2.761073 4.184082 46 H 5.981091 4.192753 2.765394 2.163005 1.091741 47 H 6.787353 4.713556 3.502546 2.171211 1.092239 48 H 5.787574 4.240502 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026317 2.502250 3.721980 1.400483 22 C 5.972771 4.403666 3.774441 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538798 4.937614 3.764482 2.456426 2.420365 25 C 4.154521 3.757123 2.486619 3.724069 1.399826 26 C 3.861388 6.237273 5.764051 10.336345 6.786025 27 C 4.890336 7.259068 6.597027 10.623141 7.434022 28 C 6.140720 8.543344 7.946927 11.972656 8.815748 29 C 6.575366 8.973371 8.566076 12.990131 9.583937 30 C 5.852804 8.173544 7.947321 12.764368 9.096514 31 C 4.503733 6.807731 6.584546 11.501008 7.754049 32 H 6.771840 7.996028 7.091453 8.940658 7.186809 33 H 5.693866 7.604685 7.196162 11.288419 8.065634 34 H 2.522483 4.278929 3.262428 7.142189 3.856188 35 H 2.120273 4.255641 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599952 2.934398 37 H 4.817352 2.737934 2.724184 4.589582 2.159709 38 H 6.862700 5.071778 4.650708 2.671082 3.405947 39 H 6.184734 5.877932 4.636272 2.673106 3.405342 40 H 3.772840 4.023318 2.683260 4.600322 2.149140 41 H 4.929960 7.191082 6.352627 9.895168 7.004768 42 H 7.641058 10.040349 9.644635 14.016555 10.657955 43 H 6.484417 8.709545 8.627260 13.634099 9.850247 44 H 3.351603 5.078102 4.946079 9.820955 6.065558 45 H 2.564230 3.917472 3.498397 8.054266 4.423316 46 H 2.756049 4.794575 4.179197 8.561132 5.074729 47 H 2.696660 4.495613 4.398071 9.428316 5.583290 48 H 3.437404 5.712064 5.401931 10.235709 6.524962 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789412 2.426711 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043162 9.094182 9.062680 7.972179 6.755460 27 C 8.751708 9.673149 9.446134 8.242714 7.147615 28 C 10.133504 11.059488 10.815948 9.594853 8.519485 29 C 10.860036 11.885010 11.770825 10.608556 9.453295 30 C 10.304268 11.426023 11.472661 10.406420 9.166399 31 C 8.939907 10.082314 10.183423 9.165265 7.896522 32 H 7.977265 8.427345 8.140702 7.360321 6.849362 33 H 9.076981 10.046650 10.108079 9.211293 8.148986 34 H 5.175506 6.058441 5.889981 4.774801 3.598505 35 H 6.796182 8.068377 8.396179 7.547221 6.170880 36 H 2.926056 4.245386 5.259624 5.274993 4.279018 37 H 1.084880 2.136478 3.387538 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344032 9.150912 8.790044 7.531586 6.537542 42 H 11.939716 12.955285 12.815460 11.634114 10.498758 43 H 11.007166 12.180926 12.313805 11.297211 10.025322 44 H 7.008891 8.169806 8.492918 7.736969 6.502698 45 H 5.355570 6.449320 6.740497 6.029404 4.845714 46 H 6.432147 7.417520 7.287138 6.130125 4.898582 47 H 6.784384 7.936862 8.077440 7.109360 5.797417 48 H 7.829526 8.930550 8.921501 7.809983 6.527743 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555764 5.486424 6.282372 7.062406 7.116588 33 H 3.026017 3.484128 3.852067 3.854833 3.435912 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288113 8.332779 9.610361 10.006595 9.160150 37 H 8.325698 9.172537 10.535567 11.145376 10.466048 38 H 10.066707 10.690406 12.076603 12.870371 12.364801 39 H 8.213280 8.302465 9.607627 10.716241 10.653846 40 H 5.948221 6.225158 7.577987 8.564202 8.370345 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734896 3.973920 4.898683 4.949042 4.018688 45 H 3.456499 4.470856 5.686997 6.109057 5.412055 46 H 3.350398 3.701923 4.812324 5.528512 5.299704 47 H 4.010670 4.736859 5.666155 6.000054 5.444448 48 H 2.669738 3.181403 3.947202 4.292496 3.923319 31 32 33 34 35 31 C 0.000000 32 H 6.411533 0.000000 33 H 2.987867 4.162497 0.000000 34 H 4.436404 4.881005 4.865399 0.000000 35 H 2.792149 7.124609 4.746482 3.537611 0.000000 36 H 7.798889 8.815388 8.533845 5.318141 5.198803 37 H 9.084040 8.440414 9.244464 5.702682 6.800868 38 H 11.008021 9.191796 10.887712 7.081062 8.937797 39 H 9.484280 7.399846 9.493941 5.053154 8.091926 40 H 7.156017 6.464182 7.559697 2.810591 5.629118 41 H 3.371464 5.128751 4.055783 3.180202 4.515088 42 H 3.388367 7.825348 4.616165 6.935453 6.025879 43 H 2.133801 7.914537 3.969317 6.558044 4.529359 44 H 2.787703 5.163008 2.714190 3.617897 2.592944 45 H 4.094694 4.590170 3.807010 2.510072 3.091219 46 H 4.293681 7.291119 6.156109 2.657913 3.062330 47 H 4.447392 8.528200 6.766040 3.933998 2.517889 48 H 3.119817 7.773030 5.643914 3.751432 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309967 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289122 4.958117 4.298251 0.000000 40 H 4.746976 4.295629 4.958571 2.481846 0.000000 41 H 8.267802 8.877828 10.191188 7.486505 5.567703 42 H 11.068917 12.228512 13.944780 11.703269 9.590516 43 H 9.643813 11.082705 13.086130 11.599314 9.274020 44 H 5.966004 7.004314 8.971524 8.267224 6.075387 45 H 4.825002 5.459907 7.269903 6.604350 4.538183 46 H 5.807185 6.867857 8.445890 6.358158 4.011371 47 H 5.388579 6.974388 8.872174 7.525502 5.128726 48 H 6.710515 8.108409 9.923105 8.076586 5.683637 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945766 4.491575 0.000000 45 H 4.550928 7.164020 6.059298 1.779292 0.000000 46 H 3.530798 6.493098 6.136212 4.755739 4.369449 47 H 4.902372 6.922403 6.029082 4.927150 4.844578 48 H 3.520052 5.196626 4.635348 4.446888 4.747881 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216803644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000037 -0.000012 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 601. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 601. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3227 384. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000056 -0.000004411 -0.000002157 2 9 -0.000001179 -0.000001810 -0.000000523 3 9 0.000001961 0.000004370 0.000001531 4 8 0.000000744 0.000001192 0.000000557 5 7 -0.000003108 0.000001090 0.000001378 6 7 -0.000002946 0.000002214 0.000001983 7 7 -0.000003998 0.000003041 0.000002843 8 7 0.000000749 -0.000001422 -0.000001023 9 7 0.000001128 0.000001578 0.000000305 10 6 -0.000003586 0.000003275 0.000002761 11 6 -0.000003579 0.000001761 0.000002124 12 6 -0.000001885 -0.000000559 0.000000307 13 6 -0.000000213 0.000000187 0.000000027 14 6 0.000001053 -0.000001529 -0.000001000 15 6 0.000002888 -0.000001142 -0.000001408 16 6 0.000000616 -0.000002156 -0.000001193 17 6 -0.000000005 -0.000003772 -0.000001843 18 6 0.000000464 -0.000002303 -0.000001322 19 6 0.000001148 0.000000918 0.000000184 20 6 0.000000600 -0.000001457 -0.000000885 21 6 -0.000000106 -0.000002270 -0.000001099 22 6 0.000000075 -0.000001515 -0.000000825 23 6 0.000000881 0.000000103 -0.000000229 24 6 0.000001563 0.000000955 0.000000046 25 6 0.000001470 0.000000154 -0.000000345 26 6 0.000000214 0.000000580 0.000000181 27 6 0.000001073 0.000002213 0.000000793 28 6 0.000001112 0.000002840 0.000001047 29 6 0.000000672 0.000001872 0.000000682 30 6 -0.000000217 0.000000237 0.000000239 31 6 -0.000000433 -0.000000317 -0.000000044 32 1 -0.000004060 0.000004231 0.000003346 33 1 -0.000003486 0.000001361 0.000001699 34 1 0.000000671 0.000000887 0.000000166 35 1 0.000000306 -0.000002454 -0.000001359 36 1 -0.000000275 -0.000004861 -0.000002316 37 1 -0.000000914 -0.000003439 -0.000001413 38 1 -0.000000570 -0.000002090 -0.000000858 39 1 0.000002336 0.000002163 0.000000351 40 1 0.000002054 0.000000780 -0.000000280 41 1 0.000001510 0.000003076 0.000001019 42 1 0.000000729 0.000002353 0.000000951 43 1 -0.000000739 -0.000000541 -0.000000041 44 1 -0.000002677 -0.000001239 0.000000113 45 1 -0.000002182 -0.000000883 0.000000278 46 1 0.000003445 -0.000000194 -0.000001178 47 1 0.000003493 -0.000002291 -0.000002208 48 1 0.000003146 -0.000000776 -0.000001362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004861 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000056 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= 1.68D-11 DEPred=-2.42D-11 R=-6.95D-01 Trust test=-6.95D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-4.78727706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00829 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 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0.00000 0.00000 2.09327 A59 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 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D29 3.13940 -0.00000 0.00000 -0.00000 -0.00000 3.13939 D30 0.92584 0.00000 0.00000 -0.00001 -0.00001 0.92583 D31 3.05520 -0.00000 0.00000 -0.00001 -0.00001 3.05519 D32 -1.11243 -0.00000 0.00000 -0.00001 -0.00001 -1.11244 D33 3.05002 0.00000 0.00000 -0.00001 -0.00001 3.05001 D34 -1.10380 -0.00000 0.00000 -0.00001 -0.00001 -1.10381 D35 1.01175 -0.00000 0.00000 -0.00001 -0.00001 1.01174 D36 -1.12798 0.00000 0.00000 -0.00001 -0.00001 -1.12799 D37 1.00138 -0.00000 0.00000 -0.00001 -0.00001 1.00137 D38 3.11693 -0.00000 0.00000 -0.00001 -0.00001 3.11692 D39 -0.99848 -0.00000 0.00000 -0.00000 -0.00000 -0.99848 D40 1.12454 -0.00000 0.00000 -0.00000 -0.00000 1.12453 D41 -3.09427 -0.00000 0.00000 -0.00000 -0.00000 -3.09427 D42 -3.11853 -0.00000 0.00000 -0.00000 -0.00000 -3.11853 D43 -0.99551 -0.00000 0.00000 -0.00000 -0.00000 -0.99552 D44 1.06887 -0.00000 0.00000 -0.00000 -0.00000 1.06886 D45 1.06138 -0.00000 0.00000 -0.00000 -0.00000 1.06138 D46 -3.09879 -0.00000 0.00000 -0.00000 -0.00000 -3.09879 D47 -1.03441 -0.00000 0.00000 -0.00000 -0.00000 -1.03441 D48 -0.02944 -0.00000 0.00000 0.00000 0.00000 -0.02944 D49 -3.13481 -0.00000 0.00000 0.00000 0.00000 -3.13481 D50 2.04052 -0.00000 0.00000 0.00000 0.00000 2.04052 D51 -1.06485 -0.00000 0.00000 0.00000 0.00000 -1.06485 D52 -2.12941 -0.00000 0.00000 0.00000 0.00000 -2.12941 D53 1.04841 -0.00000 0.00000 0.00000 0.00000 1.04841 D54 1.01096 -0.00000 0.00000 0.00000 0.00000 1.01096 D55 3.10615 -0.00000 0.00000 0.00000 0.00000 3.10616 D56 -1.08152 0.00000 0.00000 0.00000 0.00000 -1.08152 D57 -1.12211 0.00000 0.00000 0.00000 0.00000 -1.12211 D58 0.97308 0.00000 0.00000 0.00000 0.00000 0.97309 D59 3.06859 0.00000 0.00000 0.00000 0.00000 3.06860 D60 3.09260 -0.00000 0.00000 0.00000 0.00000 3.09260 D61 -1.09539 -0.00000 0.00000 0.00000 0.00000 -1.09539 D62 1.00012 -0.00000 0.00000 0.00000 0.00000 1.00012 D63 2.35240 -0.00000 0.00000 -0.00002 -0.00002 2.35238 D64 -0.81035 -0.00000 0.00000 -0.00002 -0.00002 -0.81037 D65 -1.79276 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0.02451 -0.00000 0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000020 0.000004 NO Predicted change in Energy=-1.309042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963343 7.934009 6.651642 2 9 0 -2.033488 10.791885 2.892931 3 9 0 2.330439 9.570819 -0.073270 4 8 0 1.107541 8.410843 4.416129 5 7 0 1.139978 11.152632 5.064392 6 7 0 2.168731 10.875929 5.890128 7 7 0 2.738524 12.508544 4.434601 8 7 0 -0.478881 7.355812 6.488330 9 7 0 3.707007 4.241661 12.056708 10 6 0 3.100273 11.713533 5.476473 11 6 0 1.500071 12.121400 4.200881 12 6 0 -0.086708 10.387086 5.130327 13 6 0 -0.047050 9.169791 4.171170 14 6 0 -1.327769 8.298334 4.357737 15 6 0 -1.293598 7.068913 3.440060 16 6 0 -1.457884 7.852548 5.790807 17 6 0 -2.195268 7.250148 8.027593 18 6 0 -0.874472 7.014123 7.766722 19 6 0 2.936079 4.713982 11.333914 20 6 0 0.108864 6.431825 8.698279 21 6 0 -0.140703 6.388299 10.075658 22 6 0 0.780889 5.823547 10.942996 23 6 0 1.975858 5.299546 10.436791 24 6 0 2.241277 5.346963 9.064417 25 6 0 1.310559 5.910776 8.204368 26 6 0 0.048636 9.668731 2.734307 27 6 0 1.163739 9.371496 1.952155 28 6 0 1.248240 9.869672 0.660843 29 6 0 0.260977 10.664939 0.101219 30 6 0 -0.856146 10.968310 0.872957 31 6 0 -0.940072 10.468420 2.161386 32 1 0 4.072568 11.757381 5.945571 33 1 0 0.833766 12.504636 3.439948 34 1 0 1.010897 8.011563 5.298145 35 1 0 -2.196967 8.913805 4.110614 36 1 0 -2.752088 7.042115 8.928930 37 1 0 -1.053370 6.815301 10.477746 38 1 0 0.587749 5.792820 12.009293 39 1 0 3.170495 4.941033 8.680804 40 1 0 1.505588 5.945980 7.138817 41 1 0 1.961105 8.762111 2.357486 42 1 0 0.371488 11.034063 -0.911216 43 1 0 -1.661412 11.585857 0.492822 44 1 0 -0.929925 11.037475 4.890367 45 1 0 -0.180567 10.044678 6.162647 46 1 0 -0.400349 6.477147 3.649386 47 1 0 -2.176662 6.447442 3.604254 48 1 0 -1.273974 7.375085 2.391697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812483 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668724 4.225583 4.795387 0.000000 5 N 5.451252 3.862158 5.505898 2.817571 0.000000 6 N 5.964309 5.162256 6.106683 3.061935 1.347864 7 N 7.638909 5.300543 5.396078 4.410397 2.188717 8 N 2.556078 5.210594 7.473495 2.814931 4.366250 9 N 9.345680 12.642528 13.320332 9.083928 10.160888 10 C 7.241082 5.820620 5.998626 4.000384 2.080187 11 C 6.592612 3.995545 5.046122 3.737465 1.346784 12 C 4.075171 2.993284 5.795370 2.416991 1.447469 13 C 4.023017 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438607 3.838770 15 C 3.721653 3.835011 5.633531 2.918726 5.023695 16 C 1.736111 4.167577 7.189663 2.963585 4.262291 17 C 1.717803 6.239778 9.565120 5.029755 5.927378 18 C 2.540270 6.274443 8.847239 4.135901 5.337401 19 C 8.191179 11.527692 12.412877 8.053948 9.164556 20 C 3.985440 7.569798 9.577513 4.821895 6.046019 21 C 4.698978 8.635147 10.919511 6.138327 7.032197 22 C 6.073635 9.869581 11.738879 7.028570 7.942674 23 C 6.757474 10.156301 11.350369 6.832460 7.988741 24 C 6.293040 9.274051 10.067087 5.681487 7.135744 25 C 4.977014 7.951052 9.107983 4.543380 6.112740 26 C 5.237059 2.371049 3.619214 2.352039 2.970234 27 C 6.417505 3.622820 2.345904 2.645219 3.585949 28 C 7.574556 4.074608 1.341414 4.031148 4.587914 29 C 7.795015 3.615845 2.347386 4.941262 5.063948 30 C 6.858605 2.344686 3.605920 4.790697 4.646140 31 C 5.538886 1.354749 4.061480 3.675624 3.636234 32 H 8.038704 6.894542 6.636454 4.725452 3.121263 33 H 6.754528 3.384359 4.815602 4.217467 2.135533 34 H 4.199113 4.773208 5.746701 0.972994 3.152398 35 H 2.829163 2.244250 6.199513 3.356499 4.130041 36 H 2.454820 7.142159 10.642652 6.093892 6.854136 37 H 4.420246 8.619934 11.417836 6.630120 7.275137 38 H 6.774907 10.722387 12.778834 8.048625 8.790005 39 H 7.120349 9.737216 9.938533 5.872207 7.468962 40 H 4.915378 7.350877 8.113818 3.694187 5.616595 41 H 6.586024 4.512588 2.588241 2.256096 3.703536 42 H 8.827699 4.507116 2.584710 5.983617 6.025988 43 H 7.277506 2.555261 4.507296 5.756749 5.379101 44 H 4.107114 2.295193 6.117087 3.357881 2.080396 45 H 3.526738 3.831798 6.739167 2.716426 2.043910 46 H 4.207722 4.675075 5.557533 2.569203 5.122012 47 H 3.480708 4.404618 6.602547 3.911531 5.938933 48 H 4.616655 3.535904 4.887648 3.292831 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445100 6.412498 0.000000 9 N 9.187302 11.286090 7.630624 0.000000 10 C 1.319266 1.359559 5.729217 9.974793 0.000000 11 C 2.202693 1.318435 5.644421 11.343494 2.086656 12 C 2.429664 3.600910 3.344636 10.006662 3.469312 13 C 3.282592 4.356155 2.974260 10.028017 4.252068 14 C 4.606271 5.853760 2.479594 10.053841 5.702869 15 C 5.699468 6.843735 3.168284 10.355966 6.710110 16 C 4.722609 6.413067 1.300666 8.886851 5.981873 17 C 6.062964 8.056216 2.307917 7.753812 7.380567 18 C 5.262721 7.371935 1.381134 6.861521 6.567214 19 C 8.257919 10.411280 6.490062 1.157518 9.128543 20 C 5.646134 7.875314 2.466388 5.387253 6.872045 21 C 6.556750 8.807319 3.730867 4.830889 7.746906 22 C 7.279021 9.533138 4.876362 3.507831 8.363872 23 C 7.197596 9.411567 5.083731 2.596176 8.185859 24 C 6.375801 8.542288 4.250995 3.510536 7.358290 25 C 5.544809 7.731802 2.869671 4.834194 6.657062 26 C 3.988902 4.265095 4.440782 11.390519 4.584013 27 C 4.333701 4.299250 5.228582 11.614018 4.653613 28 C 5.404191 4.840024 6.577388 12.945492 5.479064 29 C 6.098812 5.321213 7.231382 14.002404 6.168833 30 C 5.859217 5.289544 6.687666 13.825573 6.115633 31 C 4.871779 4.781389 5.350090 12.581147 5.372569 32 H 2.098721 2.151035 6.354847 9.693589 1.080432 33 H 3.230820 2.148826 6.125851 12.279284 3.148068 34 H 3.145730 4.894204 2.016429 8.195080 4.254630 35 H 5.106458 6.114424 3.321550 10.946518 6.145307 36 H 6.938797 8.956989 3.349986 7.703600 8.245710 37 H 6.922202 9.127490 4.066649 5.637191 8.139912 38 H 8.110591 10.349046 5.836239 3.483979 9.167626 39 H 6.634335 8.688157 4.894492 3.489082 7.492625 40 H 5.128683 7.204177 2.519697 5.651248 6.210562 41 H 4.122001 4.353682 4.999507 10.842396 4.442598 42 H 7.036574 6.029487 8.306981 15.014309 6.979292 43 H 6.656193 5.978997 7.432212 14.713280 6.893963 44 H 3.259952 3.978603 4.038758 10.910576 4.128326 45 H 2.506880 4.192597 2.724896 9.139376 3.744306 46 H 5.565103 6.844474 2.972847 9.620334 6.558379 47 H 6.612046 7.847642 3.467779 10.532189 7.686544 48 H 6.028859 6.828323 4.173122 11.315518 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332636 1.550278 0.000000 14 C 4.757848 2.549512 1.560284 0.000000 15 C 5.823321 3.914570 2.549920 1.534528 0.000000 16 C 5.431432 2.956390 2.519683 1.506435 2.483362 17 C 7.213068 4.762411 4.813717 3.913962 4.678816 18 C 6.666180 4.352934 4.273117 3.670948 4.347261 19 C 10.383261 8.933412 8.947524 8.927207 9.260064 20 C 7.384666 5.330349 5.292965 4.938429 5.479201 21 C 8.370996 6.359993 6.527514 6.144264 6.769310 22 C 9.253987 7.440816 7.598714 7.344158 7.883431 23 C 9.254762 7.635169 7.637340 7.540662 7.923020 24 C 8.372356 6.804367 6.617728 6.603145 6.862495 25 C 7.391594 5.607088 5.360127 5.240017 5.551715 26 C 3.205166 2.505047 1.524031 2.531403 3.009773 27 C 3.568173 3.563119 2.535888 3.625758 3.681612 28 C 4.203043 4.693196 3.806574 4.771996 4.693532 29 C 4.523700 5.048763 4.346820 5.122780 5.147423 30 C 4.237506 4.365209 3.842853 4.415302 4.688996 31 C 3.584157 3.090219 2.554047 3.111838 3.649196 32 H 3.129568 4.454426 5.178357 6.606805 7.553481 33 H 1.081597 2.861585 3.525864 4.817421 5.837188 34 H 4.281826 2.622214 1.931532 2.536921 3.106730 35 H 4.895396 2.768314 2.165949 1.093334 2.160867 36 H 8.138454 5.720356 5.872011 4.950008 5.679401 37 H 8.606612 6.502844 6.806556 6.303110 7.046350 38 H 10.092301 8.299539 8.558217 8.276058 8.865644 39 H 8.626569 7.271503 6.969347 7.084827 7.205651 40 H 6.838662 5.127657 4.648717 4.614747 4.772549 41 H 3.859466 3.810869 2.736483 3.877213 3.825177 42 H 5.346919 6.093338 5.429672 6.175237 6.117887 43 H 4.902192 5.042142 4.687620 5.084947 5.405949 44 H 2.748666 1.091606 2.187454 2.818664 4.240888 45 H 3.314490 1.091668 2.179275 2.761067 4.184077 46 H 5.981081 4.192753 2.765394 2.163005 1.091741 47 H 6.787350 4.713555 3.502545 2.171211 1.092239 48 H 5.787571 4.240500 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610190 5.704016 0.000000 20 C 3.595350 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757125 2.486618 3.724069 1.399826 26 C 3.861387 6.237269 5.764050 10.336348 6.786025 27 C 4.890334 7.259064 6.597023 10.623137 7.434018 28 C 6.140718 8.543340 7.946923 11.972651 8.815744 29 C 6.575365 8.973368 8.566075 12.990130 9.583936 30 C 5.852803 8.173542 7.947322 12.764373 9.096516 31 C 4.503732 6.807729 6.584547 11.501016 7.754052 32 H 6.771822 7.995982 7.091424 8.940655 7.186786 33 H 5.693867 7.604681 7.196164 11.288432 8.065641 34 H 2.522475 4.278917 3.262419 7.142189 3.856183 35 H 2.120274 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877934 4.636271 2.673106 3.405342 40 H 3.772837 4.023320 2.683259 4.600322 2.149140 41 H 4.929957 7.191076 6.352621 9.895159 7.004761 42 H 7.641057 10.040347 9.644633 14.016553 10.657953 43 H 6.484417 8.709544 8.627262 13.634106 9.850251 44 H 3.351610 5.078103 4.946095 9.820990 6.065582 45 H 2.564223 3.917453 3.498403 8.054303 4.423336 46 H 2.756046 4.794576 4.179186 8.561102 5.074709 47 H 2.696661 4.495622 4.398064 9.428289 5.583275 48 H 3.437404 5.712068 5.401925 10.235685 6.524949 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043165 9.094185 9.062682 7.972179 6.755459 27 C 8.751705 9.673146 9.446130 8.242708 7.147608 28 C 10.133502 11.059485 10.815943 9.594846 8.519477 29 C 10.860038 11.885012 11.770824 10.608552 9.453290 30 C 10.304274 11.426030 11.472665 10.406420 9.166397 31 C 8.939914 10.082322 10.183429 9.165268 7.896523 32 H 7.977237 8.427324 8.140693 7.360318 6.849353 33 H 9.076993 10.046665 10.108091 9.211298 8.148988 34 H 5.175500 6.058437 5.889980 4.774802 3.598504 35 H 6.796187 8.068381 8.396181 7.547220 6.170879 36 H 2.926054 4.245386 5.259626 5.274997 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344025 9.150904 8.790036 7.531577 6.537533 42 H 11.939718 12.955286 12.815457 11.634108 10.498752 43 H 11.007175 12.180936 12.313812 11.297213 10.025322 44 H 7.008920 8.169838 8.492952 7.736998 6.502723 45 H 5.355590 6.449347 6.740531 6.029438 4.845743 46 H 6.432129 7.417497 7.287110 6.130095 4.898555 47 H 6.784372 7.936844 8.077416 7.109333 5.797393 48 H 7.829515 8.930535 8.921480 7.809959 6.527722 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555782 5.486448 6.282406 7.062443 7.116620 33 H 3.026007 3.484104 3.852045 3.854826 3.435920 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288108 8.332774 9.610357 10.006592 9.160147 37 H 8.325702 9.172536 10.535567 11.145381 10.466057 38 H 10.066712 10.690404 12.076601 12.870375 12.364810 39 H 8.213279 8.302457 9.607618 10.716234 10.653844 40 H 5.948217 6.225150 7.577977 8.564194 8.370340 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734892 3.973916 4.898677 4.949036 4.018682 45 H 3.456499 4.470860 5.687000 6.109058 5.412054 46 H 3.350397 3.701921 4.812323 5.528511 5.299703 47 H 4.010668 4.736856 5.666152 6.000051 5.444446 48 H 2.669735 3.181399 3.947199 4.292493 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411556 0.000000 33 H 2.987876 4.162497 0.000000 34 H 4.436404 4.880998 4.865386 0.000000 35 H 2.792149 7.124610 4.746493 3.537607 0.000000 36 H 7.798885 8.815333 8.533839 5.318128 5.198803 37 H 9.084049 8.440379 9.244480 5.702675 6.800876 38 H 11.008031 9.191772 10.887731 7.081058 8.937804 39 H 9.484280 7.399854 9.493944 5.053158 8.091923 40 H 7.156013 6.464179 7.559692 2.810592 5.629113 41 H 3.371464 5.128770 4.055751 3.180203 4.515089 42 H 3.388367 7.825389 4.616158 6.935454 6.025880 43 H 2.133801 7.914570 3.969335 6.558044 4.529359 44 H 2.787698 5.163009 2.714200 3.617902 2.592948 45 H 4.094691 4.590167 3.807014 2.510081 3.091210 46 H 4.293681 7.291113 6.156097 2.657904 3.062331 47 H 4.447390 8.528194 6.766038 3.933990 2.517888 48 H 3.119816 7.773034 5.643907 3.751424 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267796 8.877823 10.191181 7.486495 5.567694 42 H 11.068914 12.228517 13.944783 11.703261 9.590506 43 H 9.643810 11.082718 13.086142 11.599313 9.274015 44 H 5.966001 7.004342 8.971558 8.267253 6.075407 45 H 4.824979 5.459921 7.269930 6.604387 4.538211 46 H 5.807189 6.867844 8.445868 6.358124 4.011342 47 H 5.388592 6.974382 8.872158 7.525471 5.128700 48 H 6.710522 8.108404 9.923091 8.076558 5.683613 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945759 4.491569 0.000000 45 H 4.550933 7.164021 6.059295 1.779292 0.000000 46 H 3.530797 6.493097 6.136212 4.755741 4.369447 47 H 4.902370 6.922401 6.029080 4.927154 4.844572 48 H 3.520049 5.196624 4.635346 4.446889 4.747877 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722977 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217870693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000031 0.000008 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2577. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2300 219. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2577. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1359 732. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000005 -0.000004216 -0.000002056 2 9 -0.000001142 -0.000001889 -0.000000578 3 9 0.000001964 0.000004348 0.000001537 4 8 0.000000809 0.000001324 0.000000191 5 7 -0.000002748 0.000001269 0.000001385 6 7 -0.000002909 0.000001675 0.000001810 7 7 -0.000004347 0.000003308 0.000002877 8 7 0.000000897 -0.000001272 -0.000000630 9 7 0.000001287 0.000001566 0.000000474 10 6 -0.000003841 0.000003213 0.000002779 11 6 -0.000003391 0.000001847 0.000001878 12 6 -0.000002050 -0.000000295 0.000000517 13 6 0.000000093 -0.000000039 0.000000085 14 6 0.000000864 -0.000001581 -0.000001119 15 6 0.000002845 -0.000001180 -0.000001476 16 6 0.000000403 -0.000002325 -0.000001399 17 6 0.000000044 -0.000004085 -0.000002053 18 6 0.000000386 -0.000002204 -0.000001143 19 6 0.000000859 0.000000988 -0.000000089 20 6 0.000000553 -0.000001412 -0.000000877 21 6 -0.000000186 -0.000002256 -0.000001069 22 6 0.000000063 -0.000001479 -0.000000729 23 6 0.000001022 0.000000085 -0.000000187 24 6 0.000001670 0.000000901 0.000000050 25 6 0.000001489 0.000000152 -0.000000370 26 6 0.000000205 0.000000725 0.000000337 27 6 0.000001133 0.000002203 0.000000722 28 6 0.000001215 0.000002823 0.000000983 29 6 0.000000510 0.000001875 0.000000781 30 6 -0.000000162 0.000000261 0.000000213 31 6 -0.000000497 -0.000000129 -0.000000090 32 1 -0.000004060 0.000004192 0.000003329 33 1 -0.000003510 0.000001302 0.000001804 34 1 0.000000681 0.000000836 0.000000268 35 1 0.000000312 -0.000002457 -0.000001311 36 1 -0.000000246 -0.000004903 -0.000002372 37 1 -0.000000872 -0.000003476 -0.000001430 38 1 -0.000000588 -0.000002080 -0.000000859 39 1 0.000002320 0.000002179 0.000000329 40 1 0.000002058 0.000000756 -0.000000270 41 1 0.000001524 0.000002992 0.000001055 42 1 0.000000744 0.000002361 0.000000948 43 1 -0.000000685 -0.000000541 -0.000000020 44 1 -0.000002616 -0.000001271 0.000000186 45 1 -0.000002198 -0.000000859 0.000000319 46 1 0.000003476 -0.000000213 -0.000001163 47 1 0.000003513 -0.000002261 -0.000002200 48 1 0.000003112 -0.000000760 -0.000001365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004903 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000083 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= -9.55D-12 DEPred=-1.31D-11 R= 7.30D-01 Trust test= 7.30D-01 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.42304971D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00829 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 -0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 -0.00000 0.00000 -0.00000 -0.00000 2.24516 A45 1.99403 -0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 -0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 -0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 -0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 -0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 -0.00000 0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A81 2.07971 0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 -0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D2 3.12150 0.00000 0.00000 -0.00001 -0.00001 3.12150 D3 0.00742 0.00000 0.00000 0.00000 0.00000 0.00743 D4 -3.11002 -0.00000 0.00000 0.00000 0.00000 -3.11002 D5 1.18028 0.00000 0.00000 -0.00002 -0.00002 1.18026 D6 -0.94344 -0.00000 0.00000 -0.00002 -0.00002 -0.94346 D7 -3.03978 -0.00000 0.00000 -0.00002 -0.00002 -3.03980 D8 0.00774 0.00000 0.00000 0.00000 0.00000 0.00775 D9 3.08009 0.00000 0.00000 0.00001 0.00001 3.08010 D10 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D11 3.13775 -0.00000 0.00000 -0.00000 -0.00000 3.13775 D12 -3.07408 -0.00000 0.00000 -0.00001 -0.00001 -3.07409 D13 0.07335 0.00000 0.00000 -0.00001 -0.00001 0.07334 D14 -1.58556 0.00000 0.00000 0.00002 0.00002 -1.58554 D15 2.55988 0.00000 0.00000 0.00002 0.00002 2.55990 D16 0.50549 0.00000 0.00000 0.00002 0.00002 0.50552 D17 1.47148 0.00000 0.00000 0.00003 0.00003 1.47151 D18 -0.66627 0.00000 0.00000 0.00003 0.00003 -0.66624 D19 -2.72066 0.00000 0.00000 0.00003 0.00003 -2.72062 D20 -0.00359 -0.00000 0.00000 -0.00000 -0.00000 -0.00359 D21 3.13136 -0.00000 0.00000 0.00000 0.00000 3.13136 D22 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13679 -0.00000 0.00000 -0.00000 -0.00000 -3.13679 D24 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D25 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D26 -0.00592 0.00000 0.00000 0.00000 0.00000 -0.00592 D27 -3.12793 -0.00000 0.00000 0.00000 0.00000 -3.12792 D28 0.01200 0.00000 0.00000 0.00000 0.00000 0.01200 D29 3.13939 0.00000 0.00000 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0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.325804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963362 7.933944 6.651616 2 9 0 -2.033471 10.791907 2.892963 3 9 0 2.330424 9.570829 -0.073281 4 8 0 1.107539 8.410808 4.416109 5 7 0 1.140004 11.152605 5.064387 6 7 0 2.168785 10.875877 5.890078 7 7 0 2.738521 12.508546 4.434588 8 7 0 -0.478883 7.355812 6.488330 9 7 0 3.707013 4.241741 12.056747 10 6 0 3.100309 11.713500 5.476421 11 6 0 1.500063 12.121403 4.200896 12 6 0 -0.086681 10.387058 5.130340 13 6 0 -0.047044 9.169774 4.171169 14 6 0 -1.327773 8.298330 4.357732 15 6 0 -1.293622 7.068918 3.440041 16 6 0 -1.457889 7.852529 5.790798 17 6 0 -2.195288 7.250085 8.027568 18 6 0 -0.874483 7.014100 7.766714 19 6 0 2.936081 4.714042 11.333944 20 6 0 0.108856 6.431821 8.698279 21 6 0 -0.140720 6.388298 10.075657 22 6 0 0.780875 5.823566 10.943005 23 6 0 1.975857 5.299584 10.436811 24 6 0 2.241285 5.346999 9.064439 25 6 0 1.310565 5.910792 8.204380 26 6 0 0.048638 9.668732 2.734312 27 6 0 1.163734 9.371495 1.952149 28 6 0 1.248232 9.869685 0.660843 29 6 0 0.260975 10.664971 0.101236 30 6 0 -0.856140 10.968345 0.872984 31 6 0 -0.940064 10.468439 2.161407 32 1 0 4.072620 11.757337 5.945488 33 1 0 0.833730 12.504662 3.439999 34 1 0 1.010904 8.011535 5.298129 35 1 0 -2.196964 8.913814 4.110620 36 1 0 -2.752115 7.042027 8.928895 37 1 0 -1.053397 6.815286 10.477736 38 1 0 0.587728 5.792842 12.009301 39 1 0 3.170514 4.941083 8.680835 40 1 0 1.505600 5.945993 7.138830 41 1 0 1.961094 8.762094 2.357468 42 1 0 0.371484 11.034106 -0.911196 43 1 0 -1.661401 11.585907 0.492861 44 1 0 -0.929902 11.037451 4.890404 45 1 0 -0.180521 10.044639 6.162659 46 1 0 -0.400377 6.477141 3.649354 47 1 0 -2.176691 6.447456 3.604233 48 1 0 -1.274001 7.375103 2.391681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812497 0.000000 3 F 8.713655 5.416015 0.000000 4 O 4.668740 4.225584 4.795385 0.000000 5 N 5.451301 3.862140 5.505882 2.817582 0.000000 6 N 5.964381 5.162239 6.106630 3.061926 1.347863 7 N 7.638957 5.300507 5.396073 4.410430 2.188717 8 N 2.556079 5.210582 7.473502 2.814933 4.366239 9 N 9.345679 12.642499 13.320351 9.083928 10.160841 10 C 7.241149 5.820592 5.998579 4.000396 2.080186 11 C 6.592648 3.995512 5.046139 3.737500 1.346784 12 C 4.075211 2.993285 5.795369 2.416992 1.447469 13 C 4.023034 2.865488 4.881450 1.403242 2.477608 14 C 2.840744 2.976825 5.885196 2.438608 3.838771 15 C 3.721628 3.835012 5.633533 2.918724 5.023696 16 C 1.736111 4.167576 7.189666 2.963591 4.262302 17 C 1.717803 6.239781 9.565128 5.029770 5.927418 18 C 2.540270 6.274435 8.847248 4.135911 5.337411 19 C 8.191178 11.527665 12.412895 8.053948 9.164515 20 C 3.985440 7.569783 9.577525 4.821902 6.046010 21 C 4.698977 8.635125 10.919523 6.138337 7.032191 22 C 6.073634 9.869556 11.738893 7.028577 7.942656 23 C 6.757473 10.156278 11.350386 6.832462 7.988707 24 C 6.293040 9.274033 10.067105 5.681486 7.135706 25 C 4.977014 7.951039 9.107999 4.543380 6.112713 26 C 5.237070 2.371049 3.619214 2.352038 2.970220 27 C 6.417512 3.622820 2.345904 2.645217 3.585936 28 C 7.574561 4.074608 1.341414 4.031146 4.587896 29 C 7.795020 3.615845 2.347386 4.941260 5.063926 30 C 6.858612 2.344686 3.605920 4.790696 4.646116 31 C 5.538897 1.354749 4.061481 3.675623 3.636214 32 H 8.038780 6.894513 6.636388 4.725458 3.121262 33 H 6.754543 3.384320 4.815663 4.217511 2.135532 34 H 4.199136 4.773208 5.746701 0.972994 3.152399 35 H 2.829164 2.244249 6.199511 3.356499 4.130038 36 H 2.454820 7.142166 10.642660 6.093909 6.854186 37 H 4.420244 8.619910 11.417846 6.630132 7.275142 38 H 6.774906 10.722358 12.778848 8.048634 8.789989 39 H 7.120350 9.737201 9.938553 5.872201 7.468914 40 H 4.915379 7.350871 8.113835 3.694182 5.616563 41 H 6.586031 4.512588 2.588242 2.256094 3.703531 42 H 8.827702 4.507116 2.584710 5.983615 6.025965 43 H 7.277513 2.555261 4.507296 5.756748 5.379076 44 H 4.107138 2.295197 6.117097 3.357883 2.080394 45 H 3.526800 3.831808 6.739160 2.716421 2.043912 46 H 4.207700 4.675076 5.557534 2.569201 5.122017 47 H 3.480666 4.404620 6.602549 3.911530 5.938934 48 H 4.616631 3.535906 4.887650 3.292830 5.219223 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445099 6.412504 0.000000 9 N 9.187259 11.286069 7.630625 0.000000 10 C 1.319266 1.359560 5.729225 9.974767 0.000000 11 C 2.202693 1.318434 5.644416 11.343461 2.086656 12 C 2.429665 3.600909 3.344609 10.006606 3.469312 13 C 3.282581 4.356164 2.974252 10.028001 4.252066 14 C 4.606273 5.853766 2.479597 10.053846 5.702873 15 C 5.699463 6.843745 3.168307 10.356008 6.710113 16 C 4.722632 6.413085 1.300666 8.886851 5.981898 17 C 6.063033 8.056264 2.307917 7.753810 7.380635 18 C 5.262753 7.371960 1.381135 6.861521 6.567250 19 C 8.257883 10.411264 6.490062 1.157518 9.128525 20 C 5.646143 7.875327 2.466389 5.387253 6.872066 21 C 6.556772 8.807334 3.730865 4.830888 7.746937 22 C 7.279025 9.533143 4.876361 3.507830 8.363889 23 C 7.197572 9.411560 5.083731 2.596176 8.185852 24 C 6.375760 8.542278 4.250998 3.510536 7.358270 25 C 5.544782 7.731801 2.869675 4.834194 6.657054 26 C 3.988870 4.265085 4.440780 11.390511 4.583987 27 C 4.333657 4.299250 5.228585 11.614024 4.653580 28 C 5.404141 4.840010 6.577392 12.945501 5.479017 29 C 6.098764 5.321179 7.231382 14.002404 6.168780 30 C 5.859177 5.289502 6.687662 13.825561 6.115585 31 C 4.871749 4.781357 5.350084 12.581131 5.372532 32 H 2.098720 2.151035 6.354862 9.693572 1.080432 33 H 3.230820 2.148826 6.125841 12.279250 3.148068 34 H 3.145719 4.894228 2.016436 8.195076 4.254638 35 H 5.106460 6.114415 3.321548 10.946514 6.145304 36 H 6.938881 8.957048 3.349986 7.703596 8.245793 37 H 6.922244 9.127512 4.066644 5.637191 8.139959 38 H 8.110603 10.349051 5.836237 3.483978 9.167649 39 H 6.634273 8.688137 4.894496 3.489083 7.492586 40 H 5.128641 7.204174 2.519705 5.651248 6.210543 41 H 4.121960 4.353702 4.999513 10.842410 4.442575 42 H 7.036523 6.029448 8.306982 15.014311 6.979234 43 H 6.656156 5.978945 7.432206 14.713263 6.893912 44 H 3.259956 3.978595 4.038719 10.910506 4.128324 45 H 2.506889 4.192597 2.724862 9.139301 3.744311 46 H 5.565099 6.844496 2.972879 9.620391 6.558387 47 H 6.612047 7.847650 3.467806 10.532243 7.686549 48 H 6.028845 6.828326 4.173142 11.315563 6.889985 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332648 1.550278 0.000000 14 C 4.757851 2.549513 1.560284 0.000000 15 C 5.823331 3.914571 2.549921 1.534528 0.000000 16 C 5.431441 2.956392 2.519686 1.506435 2.483362 17 C 7.213098 4.762432 4.813728 3.913962 4.678806 18 C 6.666189 4.352924 4.273117 3.670950 4.347272 19 C 10.383232 8.933359 8.947510 8.927211 9.260104 20 C 7.384663 5.330321 5.292959 4.938432 5.479225 21 C 8.370990 6.359965 6.527508 6.144264 6.769330 22 C 9.253972 7.440778 7.598705 7.344159 7.883458 23 C 9.254740 7.635122 7.637327 7.540666 7.923056 24 C 8.372336 6.804319 6.617715 6.603152 6.862538 25 C 7.391582 5.607047 5.360117 5.240025 5.551754 26 C 3.205168 2.505046 1.524031 2.531403 3.009775 27 C 3.568190 3.563118 2.535887 3.625758 3.681613 28 C 4.203050 4.693194 3.806574 4.771996 4.693534 29 C 4.523688 5.048762 4.346820 5.122780 5.147425 30 C 4.237480 4.365209 3.842853 4.415302 4.688998 31 C 3.584135 3.090218 2.554047 3.111838 3.649199 32 H 3.129567 4.454426 5.178351 6.606810 7.553481 33 H 1.081597 2.861583 3.525883 4.817422 5.837202 34 H 4.281846 2.622204 1.931531 2.536929 3.106744 35 H 4.895385 2.768316 2.165950 1.093334 2.160866 36 H 8.138492 5.720384 5.872025 4.950007 5.679387 37 H 8.606611 6.502825 6.806552 6.303106 7.046359 38 H 10.092285 8.299503 8.558208 8.276057 8.865668 39 H 8.626544 7.271450 6.969333 7.084837 7.205700 40 H 6.838653 5.127617 4.648708 4.614759 4.772594 41 H 3.859499 3.810868 2.736482 3.877213 3.825178 42 H 5.346905 6.093336 5.429672 6.175237 6.117888 43 H 4.902156 5.042141 4.687621 5.084948 5.405951 44 H 2.748655 1.091605 2.187454 2.818657 4.240884 45 H 3.314487 1.091668 2.179275 2.761077 4.184084 46 H 5.981101 4.192753 2.765394 2.163005 1.091741 47 H 6.787356 4.713556 3.502546 2.171211 1.092239 48 H 5.787578 4.240502 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610188 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229739 0.000000 21 C 4.715816 3.026317 2.502250 3.721979 1.400483 22 C 5.972771 4.403666 3.774441 2.455359 2.420821 23 C 6.316136 5.196860 4.265375 1.438658 2.791083 24 C 5.538800 4.937613 3.764482 2.456426 2.420365 25 C 4.154523 3.757123 2.486619 3.724068 1.399826 26 C 3.861389 6.237276 5.764051 10.336341 6.786024 27 C 4.890337 7.259072 6.597030 10.623143 7.434025 28 C 6.140721 8.543347 7.946929 11.972659 8.815751 29 C 6.575367 8.973373 8.566077 12.990130 9.583937 30 C 5.852804 8.173546 7.947321 12.764362 9.096511 31 C 4.503733 6.807734 6.584544 11.501001 7.754045 32 H 6.771852 7.996064 7.091472 8.940647 7.186821 33 H 5.693866 7.604691 7.196160 11.288401 8.065627 34 H 2.522489 4.278939 3.262433 7.142187 3.856191 35 H 2.120273 4.255641 4.327227 9.806256 5.702957 36 H 3.489926 1.079692 2.208381 6.599951 2.934398 37 H 4.817351 2.737934 2.724184 4.589582 2.159709 38 H 6.862699 5.071778 4.650707 2.671082 3.405947 39 H 6.184735 5.877932 4.636272 2.673106 3.405342 40 H 3.772843 4.023318 2.683260 4.600321 2.149141 41 H 4.929961 7.191086 6.352631 9.895173 7.004773 42 H 7.641058 10.040351 9.644636 14.016555 10.657956 43 H 6.484417 8.709546 8.627258 13.634091 9.850243 44 H 3.351598 5.078104 4.946068 9.820923 6.065539 45 H 2.564234 3.917487 3.498392 8.054233 4.423298 46 H 2.756049 4.794570 4.179204 8.561156 5.074743 47 H 2.696660 4.495604 4.398076 9.428340 5.583303 48 H 3.437404 5.712059 5.401936 10.235727 6.524972 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407411 1.399561 0.000000 24 C 2.789412 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043161 9.094180 9.062677 7.972176 6.755458 27 C 8.751711 9.673152 9.446136 8.242715 7.147616 28 C 10.133507 11.059491 10.815951 9.594856 8.519487 29 C 10.860036 11.885010 11.770825 10.608556 9.453296 30 C 10.304264 11.426018 11.472657 10.406417 9.166397 31 C 8.939902 10.082308 10.183416 9.165260 7.896518 32 H 7.977287 8.427359 8.140698 7.360304 6.849352 33 H 9.076972 10.046638 10.108065 9.211280 8.148977 34 H 5.175511 6.058444 5.889980 4.774797 3.598502 35 H 6.796178 8.068373 8.396177 7.547222 6.170881 36 H 2.926056 4.245386 5.259623 5.274992 4.279016 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344038 9.150918 8.790050 7.531590 6.537545 42 H 11.939716 12.955285 12.815460 11.634115 10.498759 43 H 11.007160 12.180919 12.313798 11.297206 10.025319 44 H 7.008872 8.169782 8.492890 7.736940 6.502674 45 H 5.355555 6.449298 6.740466 6.029370 4.845684 46 H 6.432160 7.417537 7.287160 6.130151 4.898605 47 H 6.784394 7.936876 8.077461 7.109386 5.797440 48 H 7.829533 8.930561 8.921517 7.810003 6.527760 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555749 5.486403 6.282345 7.062378 7.116564 33 H 3.026031 3.484155 3.852093 3.854848 3.435913 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739864 4.020294 4.968302 5.018284 4.062166 36 H 7.288117 8.332783 9.610365 10.006598 9.160153 37 H 8.325698 9.172541 10.535570 11.145376 10.466044 38 H 10.066705 10.690409 12.076606 12.870370 12.364795 39 H 8.213276 8.302465 9.607630 10.716242 10.653843 40 H 5.948218 6.225159 7.577989 8.564204 8.370345 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734898 3.973923 4.898687 4.949047 4.018691 45 H 3.456499 4.470855 5.686996 6.109057 5.412057 46 H 3.350398 3.701923 4.812325 5.528513 5.299705 47 H 4.010670 4.736858 5.666154 6.000053 5.444449 48 H 2.669738 3.181402 3.947202 4.292496 3.923320 31 32 33 34 35 31 C 0.000000 32 H 6.411515 0.000000 33 H 2.987866 4.162497 0.000000 34 H 4.436404 4.881004 4.865411 0.000000 35 H 2.792148 7.124608 4.746475 3.537613 0.000000 36 H 7.798892 8.815433 8.533853 5.318150 5.198803 37 H 9.084035 8.440449 9.244457 5.702690 6.800862 38 H 11.008014 9.191817 10.887698 7.081067 8.937793 39 H 9.484274 7.399813 9.493927 5.053147 8.091927 40 H 7.156014 6.464160 7.559689 2.810582 5.629121 41 H 3.371464 5.128733 4.055815 3.180202 4.515087 42 H 3.388367 7.825317 4.616179 6.935453 6.025878 43 H 2.133801 7.914513 3.969308 6.558044 4.529358 44 H 2.787705 5.163009 2.714181 3.617891 2.592941 45 H 4.094695 4.590174 3.807006 2.510063 3.091225 46 H 4.293683 7.291118 6.156124 2.657920 3.062330 47 H 4.447393 8.528200 6.766044 3.934005 2.517888 48 H 3.119819 7.773022 5.643923 3.751437 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309970 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289120 4.958116 4.298251 0.000000 40 H 4.746974 4.295629 4.958571 2.481846 0.000000 41 H 8.267807 8.877836 10.191196 7.486507 5.567704 42 H 11.068919 12.228512 13.944779 11.703271 9.590518 43 H 9.643815 11.082698 13.086121 11.599310 9.274019 44 H 5.966011 7.004299 8.971501 8.267193 6.075363 45 H 4.825022 5.459901 7.269884 6.604312 4.538151 46 H 5.807178 6.867865 8.445906 6.358187 4.011398 47 H 5.388567 6.974390 8.872187 7.525533 5.128754 48 H 6.710508 8.108412 9.923114 8.076610 5.683658 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466640 5.945770 4.491578 0.000000 45 H 4.550925 7.164020 6.059300 1.779292 0.000000 46 H 3.530797 6.493098 6.136213 4.755737 4.369449 47 H 4.902371 6.922403 6.029082 4.927147 4.844581 48 H 3.520051 5.196626 4.635349 4.446888 4.747883 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722979 0.0649761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217450308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000054 -0.000016 0.000014 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2025 958. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3173 2670. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000108 -0.000004472 -0.000002203 2 9 -0.000001228 -0.000001778 -0.000000497 3 9 0.000001960 0.000004378 0.000001522 4 8 0.000000665 0.000001170 0.000000686 5 7 -0.000003281 0.000000913 0.000001483 6 7 -0.000002974 0.000002435 0.000001968 7 7 -0.000003743 0.000002970 0.000002893 8 7 0.000000617 -0.000001394 -0.000001264 9 7 0.000001073 0.000001580 0.000000246 10 6 -0.000003520 0.000003315 0.000002748 11 6 -0.000003667 0.000001728 0.000002194 12 6 -0.000001827 -0.000000609 0.000000258 13 6 -0.000000292 0.000000262 -0.000000043 14 6 0.000001104 -0.000001526 -0.000000933 15 6 0.000002904 -0.000001143 -0.000001404 16 6 0.000000750 -0.000002117 -0.000001111 17 6 -0.000000064 -0.000003669 -0.000001745 18 6 0.000000497 -0.000002338 -0.000001393 19 6 0.000001263 0.000000883 0.000000298 20 6 0.000000637 -0.000001477 -0.000000912 21 6 -0.000000091 -0.000002269 -0.000001038 22 6 0.000000081 -0.000001528 -0.000000841 23 6 0.000000852 0.000000098 -0.000000196 24 6 0.000001531 0.000000984 0.000000025 25 6 0.000001489 0.000000146 -0.000000396 26 6 0.000000276 0.000000507 0.000000109 27 6 0.000000968 0.000002253 0.000000856 28 6 0.000001082 0.000002836 0.000001097 29 6 0.000000760 0.000001851 0.000000632 30 6 -0.000000252 0.000000259 0.000000215 31 6 -0.000000302 -0.000000461 0.000000044 32 1 -0.000004089 0.000004242 0.000003340 33 1 -0.000003519 0.000001400 0.000001625 34 1 0.000000692 0.000000896 0.000000123 35 1 0.000000320 -0.000002473 -0.000001358 36 1 -0.000000298 -0.000004860 -0.000002272 37 1 -0.000000950 -0.000003427 -0.000001414 38 1 -0.000000576 -0.000002092 -0.000000867 39 1 0.000002344 0.000002154 0.000000339 40 1 0.000002042 0.000000786 -0.000000271 41 1 0.000001483 0.000003117 0.000000996 42 1 0.000000722 0.000002358 0.000000941 43 1 -0.000000782 -0.000000520 -0.000000062 44 1 -0.000002662 -0.000001242 0.000000119 45 1 -0.000002163 -0.000000851 0.000000212 46 1 0.000003414 -0.000000180 -0.000001191 47 1 0.000003493 -0.000002305 -0.000002218 48 1 0.000003154 -0.000000791 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004860 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000443 RMS 0.000000101 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= 9.55D-12 DEPred=-4.33D-11 R=-2.21D-01 Trust test=-2.21D-01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.67227533D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616928D-03 Quartic linear search produced a step of -0.57647. Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R35 2.61886 0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 -0.00000 0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 -0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 -0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 -0.00000 -0.00000 -0.00000 1.95550 A9 2.00829 -0.00000 -0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 -0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 0.00000 1.90657 A17 1.85650 -0.00000 -0.00000 -0.00000 -0.00000 1.85650 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 -0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.767212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963351 7.933982 6.651631 2 9 0 -2.033481 10.791896 2.892946 3 9 0 2.330429 9.570822 -0.073277 4 8 0 1.107540 8.410828 4.416119 5 7 0 1.139990 11.152619 5.064392 6 7 0 2.168754 10.875903 5.890109 7 7 0 2.738526 12.508540 4.434598 8 7 0 -0.478882 7.355811 6.488328 9 7 0 3.707010 4.241700 12.056726 10 6 0 3.100290 11.713514 5.476454 11 6 0 1.500070 12.121399 4.200890 12 6 0 -0.086697 10.387073 5.130333 13 6 0 -0.047048 9.169783 4.171169 14 6 0 -1.327771 8.298332 4.357734 15 6 0 -1.293607 7.068914 3.440051 16 6 0 -1.457887 7.852540 5.790802 17 6 0 -2.195276 7.250122 8.027582 18 6 0 -0.874477 7.014113 7.766718 19 6 0 2.936081 4.714011 11.333927 20 6 0 0.108860 6.431824 8.698278 21 6 0 -0.140712 6.388297 10.075657 22 6 0 0.780882 5.823554 10.942999 23 6 0 1.975858 5.299565 10.436799 24 6 0 2.241282 5.346983 9.064427 25 6 0 1.310563 5.910787 8.204373 26 6 0 0.048636 9.668731 2.734309 27 6 0 1.163735 9.371495 1.952151 28 6 0 1.248234 9.869677 0.660842 29 6 0 0.260974 10.664954 0.101226 30 6 0 -0.856145 10.968327 0.872969 31 6 0 -0.940069 10.468429 2.161396 32 1 0 4.072591 11.757355 5.945539 33 1 0 0.833754 12.504647 3.439972 34 1 0 1.010900 8.011550 5.298137 35 1 0 -2.196966 8.913808 4.110615 36 1 0 -2.752099 7.042080 8.928915 37 1 0 -1.053384 6.815290 10.477740 38 1 0 0.587738 5.792826 12.009296 39 1 0 3.170506 4.941061 8.680818 40 1 0 1.505596 5.945991 7.138823 41 1 0 1.961098 8.762103 2.357476 42 1 0 0.371484 11.034083 -0.911208 43 1 0 -1.661408 11.585881 0.492840 44 1 0 -0.929915 11.037465 4.890383 45 1 0 -0.180549 10.044660 6.162652 46 1 0 -0.400360 6.477144 3.649373 47 1 0 -2.176673 6.447447 3.604243 48 1 0 -1.273982 7.375092 2.391689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812488 0.000000 3 F 8.713652 5.416015 0.000000 4 O 4.668731 4.225583 4.795386 0.000000 5 N 5.451271 3.862151 5.505894 2.817574 0.000000 6 N 5.964337 5.162249 6.106664 3.061930 1.347863 7 N 7.638927 5.300529 5.396080 4.410408 2.188717 8 N 2.556078 5.210589 7.473498 2.814933 4.366244 9 N 9.345679 12.642514 13.320341 9.083927 10.160863 10 C 7.241107 5.820609 5.998610 4.000386 2.080186 11 C 6.592626 3.995532 5.046132 3.737478 1.346784 12 C 4.075186 2.993284 5.795370 2.416991 1.447469 13 C 4.023024 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976826 5.885195 2.438607 3.838771 15 C 3.721643 3.835014 5.633530 2.918724 5.023695 16 C 1.736111 4.167577 7.189663 2.963588 4.262294 17 C 1.717803 6.239778 9.565123 5.029761 5.927392 18 C 2.540270 6.274439 8.847243 4.135905 5.337403 19 C 8.191179 11.527679 12.412886 8.053948 9.164534 20 C 3.985440 7.569791 9.577519 4.821898 6.046012 21 C 4.698978 8.635137 10.919518 6.138333 7.032193 22 C 6.073634 9.869570 11.738887 7.028574 7.942664 23 C 6.757473 10.156290 11.350378 6.832461 7.988722 24 C 6.293040 9.274042 10.067095 5.681486 7.135722 25 C 4.977014 7.951045 9.107990 4.543379 6.112723 26 C 5.237063 2.371049 3.619214 2.352039 2.970229 27 C 6.417507 3.622820 2.345904 2.645219 3.585946 28 C 7.574557 4.074608 1.341414 4.031147 4.587909 29 C 7.795016 3.615845 2.347386 4.941261 5.063941 30 C 6.858607 2.344686 3.605920 4.790697 4.646132 31 C 5.538890 1.354749 4.061480 3.675624 3.636227 32 H 8.038733 6.894531 6.636430 4.725452 3.121263 33 H 6.754534 3.384344 4.815630 4.217484 2.135532 34 H 4.199123 4.773208 5.746701 0.972994 3.152398 35 H 2.829163 2.244250 6.199510 3.356499 4.130041 36 H 2.454820 7.142160 10.642655 6.093900 6.854154 37 H 4.420244 8.619924 11.417842 6.630127 7.275139 38 H 6.774906 10.722374 12.778841 8.048630 8.789997 39 H 7.120350 9.737208 9.938541 5.872203 7.468935 40 H 4.915379 7.350873 8.113824 3.694183 5.616574 41 H 6.586027 4.512588 2.588241 2.256096 3.703536 42 H 8.827699 4.507116 2.584710 5.983616 6.025981 43 H 7.277508 2.555261 4.507296 5.756749 5.379092 44 H 4.107123 2.295194 6.117091 3.357882 2.080395 45 H 3.526762 3.831800 6.739165 2.716424 2.043911 46 H 4.207713 4.675078 5.557534 2.569202 5.122013 47 H 3.480692 4.404621 6.602545 3.911530 5.938933 48 H 4.616646 3.535909 4.887645 3.292828 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445097 6.412499 0.000000 9 N 9.187277 11.286073 7.630624 0.000000 10 C 1.319266 1.359560 5.729217 9.974773 0.000000 11 C 2.202693 1.318435 5.644418 11.343474 2.086656 12 C 2.429665 3.600910 3.344625 10.006635 3.469312 13 C 3.282587 4.356158 2.974257 10.028009 4.252066 14 C 4.606271 5.853762 2.479595 10.053843 5.702870 15 C 5.699464 6.843738 3.168293 10.355983 6.710109 16 C 4.722617 6.413073 1.300666 8.886851 5.981882 17 C 6.062989 8.056233 2.307917 7.753811 7.380592 18 C 5.262731 7.371943 1.381134 6.861521 6.567225 19 C 8.257897 10.411265 6.490062 1.157518 9.128527 20 C 5.646133 7.875315 2.466388 5.387253 6.872049 21 C 6.556756 8.807323 3.730867 4.830888 7.746915 22 C 7.279019 9.533136 4.876362 3.507831 8.363875 23 C 7.197580 9.411557 5.083731 2.596175 8.185849 24 C 6.375775 8.542275 4.250996 3.510536 7.358272 25 C 5.544790 7.731794 2.869672 4.834194 6.657050 26 C 3.988889 4.265092 4.440781 11.390515 4.584003 27 C 4.333684 4.299252 5.228583 11.614021 4.653601 28 C 5.404172 4.840021 6.577390 12.945497 5.479047 29 C 6.098794 5.321202 7.231382 14.002404 6.168814 30 C 5.859202 5.289529 6.687665 13.825567 6.115615 31 C 4.871768 4.781377 5.350087 12.581139 5.372555 32 H 2.098721 2.151035 6.354850 9.693571 1.080432 33 H 3.230820 2.148826 6.125847 12.279264 3.148068 34 H 3.145723 4.894212 2.016432 8.195078 4.254631 35 H 5.106459 6.114421 3.321549 10.946516 6.145306 36 H 6.938828 8.957010 3.349986 7.703598 8.245741 37 H 6.922219 9.127500 4.066648 5.637191 8.139931 38 H 8.110594 10.349045 5.836238 3.483978 9.167632 39 H 6.634298 8.688137 4.894493 3.489082 7.492596 40 H 5.128655 7.204166 2.519700 5.651248 6.210543 41 H 4.121986 4.353691 4.999510 10.842403 4.442590 42 H 7.036555 6.029474 8.306982 15.014310 6.979271 43 H 6.656179 5.978978 7.432210 14.713272 6.893944 44 H 3.259954 3.978600 4.038742 10.910544 4.128325 45 H 2.506884 4.192597 2.724881 9.139342 3.744308 46 H 5.565099 6.844482 2.972859 9.620357 6.558380 47 H 6.612045 7.847645 3.467790 10.532213 7.686545 48 H 6.028852 6.828323 4.173129 11.315536 6.889988 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332641 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823325 3.914571 2.549920 1.534528 0.000000 16 C 5.431435 2.956390 2.519684 1.506435 2.483362 17 C 7.213078 4.762418 4.813721 3.913962 4.678812 18 C 6.666181 4.352928 4.273117 3.670949 4.347265 19 C 10.383243 8.933387 8.947518 8.927209 9.260081 20 C 7.384662 5.330336 5.292963 4.938430 5.479211 21 C 8.370992 6.359981 6.527513 6.144264 6.769318 22 C 9.253978 7.440799 7.598711 7.344158 7.883442 23 C 9.254748 7.635147 7.637334 7.540664 7.923035 24 C 8.372341 6.804344 6.617721 6.603148 6.862513 25 C 7.391583 5.607067 5.360122 5.240020 5.551731 26 C 3.205168 2.505047 1.524031 2.531403 3.009774 27 C 3.568182 3.563119 2.535887 3.625757 3.681611 28 C 4.203048 4.693196 3.806574 4.771996 4.693532 29 C 4.523698 5.048763 4.346820 5.122780 5.147425 30 C 4.237498 4.365209 3.842853 4.415302 4.688998 31 C 3.584150 3.090219 2.554047 3.111838 3.649199 32 H 3.129567 4.454426 5.178354 6.606806 7.553478 33 H 1.081597 2.861584 3.525872 4.817423 5.837196 34 H 4.281833 2.622210 1.931532 2.536923 3.106734 35 H 4.895393 2.768316 2.165950 1.093334 2.160867 36 H 8.138467 5.720365 5.872016 4.950008 5.679396 37 H 8.606612 6.502837 6.806556 6.303109 7.046353 38 H 10.092293 8.299524 8.558214 8.276057 8.865653 39 H 8.626550 7.271476 6.969339 7.084830 7.205672 40 H 6.838651 5.127635 4.648711 4.614752 4.772568 41 H 3.859481 3.810870 2.736482 3.877212 3.825175 42 H 5.346916 6.093338 5.429672 6.175237 6.117888 43 H 4.902179 5.042142 4.687620 5.084948 5.405952 44 H 2.748662 1.091605 2.187455 2.818662 4.240888 45 H 3.314489 1.091668 2.179275 2.761070 4.184079 46 H 5.981089 4.192753 2.765395 2.163005 1.091741 47 H 6.787353 4.713556 3.502545 2.171211 1.092239 48 H 5.787574 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774441 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791083 24 C 5.538798 4.937614 3.764482 2.456426 2.420365 25 C 4.154521 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237272 5.764050 10.336345 6.786025 27 C 4.890335 7.259067 6.597026 10.623139 7.434021 28 C 6.140719 8.543342 7.946925 11.972655 8.815747 29 C 6.575366 8.973370 8.566076 12.990130 9.583936 30 C 5.852803 8.173543 7.947321 12.764368 9.096514 31 C 4.503733 6.807730 6.584545 11.501009 7.754049 32 H 6.771832 7.996012 7.091440 8.940642 7.186795 33 H 5.693867 7.604684 7.196161 11.288414 8.065633 34 H 2.522481 4.278926 3.262425 7.142188 3.856186 35 H 2.120273 4.255642 4.327229 9.806258 5.702959 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737932 2.724185 4.589581 2.159709 38 H 6.862700 5.071777 4.650708 2.671082 3.405947 39 H 6.184733 5.877934 4.636272 2.673106 3.405342 40 H 3.772839 4.023320 2.683260 4.600321 2.149140 41 H 4.929959 7.191080 6.352625 9.895166 7.004767 42 H 7.641057 10.040348 9.644634 14.016554 10.657954 43 H 6.484417 8.709544 8.627260 13.634099 9.850247 44 H 3.351606 5.078103 4.946083 9.820960 6.065563 45 H 2.564226 3.917465 3.498396 8.054271 4.423318 46 H 2.756047 4.794573 4.179192 8.561124 5.074722 47 H 2.696661 4.495616 4.398070 9.428312 5.583288 48 H 3.437404 5.712065 5.401929 10.235702 6.524958 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043164 9.094183 9.062680 7.972177 6.755458 27 C 8.751709 9.673149 9.446133 8.242711 7.147611 28 C 10.133505 11.059489 10.815947 9.594850 8.519481 29 C 10.860037 11.885012 11.770824 10.608553 9.453292 30 C 10.304270 11.426025 11.472661 10.406418 9.166396 31 C 8.939910 10.082316 10.183423 9.165263 7.896520 32 H 7.977254 8.427333 8.140686 7.360300 6.849343 33 H 9.076983 10.046651 10.108076 9.211285 8.148979 34 H 5.175506 6.058441 5.889980 4.774799 3.598502 35 H 6.796184 8.068378 8.396179 7.547221 6.170880 36 H 2.926054 4.245386 5.259625 5.274995 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344032 9.150912 8.790043 7.531582 6.537538 42 H 11.939718 12.955286 12.815459 11.634111 10.498755 43 H 11.007169 12.180928 12.313805 11.297209 10.025320 44 H 7.008900 8.169814 8.492924 7.736971 6.502700 45 H 5.355575 6.449326 6.740501 6.029406 4.845715 46 H 6.432140 7.417512 7.287130 6.130118 4.898575 47 H 6.784381 7.936858 8.077436 7.109357 5.797415 48 H 7.829522 8.930545 8.921495 7.809977 6.527737 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555769 5.486431 6.282384 7.062419 7.116599 33 H 3.026018 3.484127 3.852068 3.854838 3.435920 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739864 4.020293 4.968302 5.018284 4.062167 36 H 7.288111 8.332777 9.610359 10.006594 9.160149 37 H 8.325702 9.172540 10.535570 11.145380 10.466052 38 H 10.066710 10.690407 12.076604 12.870374 12.364804 39 H 8.213277 8.302460 9.607622 10.716236 10.653842 40 H 5.948216 6.225152 7.577981 8.564197 8.370341 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734894 3.973919 4.898681 4.949040 4.018686 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350399 3.701923 4.812325 5.528514 5.299706 47 H 4.010668 4.736855 5.666151 6.000052 5.444448 48 H 2.669736 3.181397 3.947198 4.292494 3.923320 31 32 33 34 35 31 C 0.000000 32 H 6.411540 0.000000 33 H 2.987874 4.162497 0.000000 34 H 4.436404 4.880998 4.865395 0.000000 35 H 2.792148 7.124609 4.746488 3.537609 0.000000 36 H 7.798887 8.815370 8.533843 5.318137 5.198803 37 H 9.084044 8.440408 9.244471 5.702684 6.800871 38 H 11.008024 9.191787 10.887716 7.081063 8.937800 39 H 9.484276 7.399822 9.493930 5.053151 8.091924 40 H 7.156012 6.464159 7.559685 2.810585 5.629116 41 H 3.371464 5.128756 4.055779 3.180203 4.515087 42 H 3.388367 7.825363 4.616170 6.935454 6.025878 43 H 2.133801 7.914549 3.969327 6.558044 4.529359 44 H 2.787701 5.163009 2.714192 3.617898 2.592948 45 H 4.094692 4.590170 3.807011 2.510074 3.091217 46 H 4.293684 7.291111 6.156109 2.657909 3.062331 47 H 4.447392 8.528194 6.766042 3.933995 2.517888 48 H 3.119819 7.773026 5.643916 3.751426 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309962 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289125 4.958116 4.298251 0.000000 40 H 4.746979 4.295629 4.958571 2.481846 0.000000 41 H 8.267800 8.877831 10.191189 7.486500 5.567697 42 H 11.068915 12.228516 13.944782 11.703264 9.590510 43 H 9.643811 11.082710 13.086133 11.599311 9.274015 44 H 5.966004 7.004326 8.971534 8.267224 6.075385 45 H 4.824994 5.459914 7.269910 6.604351 4.538181 46 H 5.807184 6.867851 8.445882 6.358150 4.011365 47 H 5.388583 6.974385 8.872170 7.525499 5.128725 48 H 6.710517 8.108407 9.923100 8.076579 5.683631 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945763 4.491572 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530796 6.493099 6.136215 4.755740 4.369446 47 H 4.902368 6.922401 6.029082 4.927152 4.844575 48 H 3.520045 5.196624 4.635350 4.446890 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218920640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000002 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000034 0.000009 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2578 2506. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 2768 371. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000020 -0.000004320 -0.000002151 2 9 -0.000001184 -0.000001844 -0.000000551 3 9 0.000001975 0.000004361 0.000001523 4 8 0.000000705 0.000001239 0.000000396 5 7 -0.000002888 0.000001087 0.000001440 6 7 -0.000002984 0.000001940 0.000001776 7 7 -0.000004064 0.000003232 0.000002881 8 7 0.000000714 -0.000001243 -0.000000907 9 7 0.000001185 0.000001574 0.000000363 10 6 -0.000003726 0.000003250 0.000002788 11 6 -0.000003570 0.000001806 0.000002045 12 6 -0.000001973 -0.000000386 0.000000448 13 6 -0.000000043 0.000000068 0.000000012 14 6 0.000000922 -0.000001558 -0.000001032 15 6 0.000002860 -0.000001169 -0.000001458 16 6 0.000000608 -0.000002273 -0.000001272 17 6 -0.000000001 -0.000003933 -0.000001919 18 6 0.000000487 -0.000002271 -0.000001236 19 6 0.000001268 0.000000801 0.000000303 20 6 0.000000595 -0.000001445 -0.000000894 21 6 -0.000000162 -0.000002232 -0.000001108 22 6 -0.000000105 -0.000001409 -0.000000706 23 6 0.000000861 0.000000142 -0.000000287 24 6 0.000001630 0.000000940 -0.000000171 25 6 0.000001428 0.000000173 -0.000000394 26 6 0.000000275 0.000000644 0.000000249 27 6 0.000001017 0.000002250 0.000000802 28 6 0.000001179 0.000002811 0.000001054 29 6 0.000000605 0.000001865 0.000000710 30 6 -0.000000226 0.000000272 0.000000216 31 6 -0.000000363 -0.000000312 -0.000000004 32 1 -0.000004065 0.000004212 0.000003330 33 1 -0.000003512 0.000001344 0.000001740 34 1 0.000000714 0.000000885 0.000000200 35 1 0.000000335 -0.000002463 -0.000001324 36 1 -0.000000275 -0.000004896 -0.000002323 37 1 -0.000000887 -0.000003457 -0.000001416 38 1 -0.000000566 -0.000002091 -0.000000814 39 1 0.000002372 0.000002136 0.000000339 40 1 0.000002054 0.000000754 -0.000000251 41 1 0.000001508 0.000003047 0.000001024 42 1 0.000000735 0.000002365 0.000000935 43 1 -0.000000730 -0.000000527 -0.000000042 44 1 -0.000002620 -0.000001286 0.000000172 45 1 -0.000002181 -0.000000826 0.000000252 46 1 0.000003442 -0.000000196 -0.000001182 47 1 0.000003510 -0.000002279 -0.000002209 48 1 0.000003124 -0.000000778 -0.000001349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004896 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000032 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= 4.55D-13 DEPred=-3.77D-11 R=-1.21D-02 Trust test=-1.21D-02 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.04435600D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 0.02451 D103 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.769146D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963357 7.933960 6.651622 2 9 0 -2.033475 10.791901 2.892954 3 9 0 2.330429 9.570827 -0.073277 4 8 0 1.107540 8.410816 4.416114 5 7 0 1.139996 11.152612 5.064389 6 7 0 2.168775 10.875887 5.890084 7 7 0 2.738517 12.508552 4.434594 8 7 0 -0.478882 7.355811 6.488329 9 7 0 3.707010 4.241718 12.056738 10 6 0 3.100300 11.713509 5.476429 11 6 0 1.500059 12.121410 4.200899 12 6 0 -0.086688 10.387064 5.130337 13 6 0 -0.047046 9.169778 4.171169 14 6 0 -1.327771 8.298330 4.357733 15 6 0 -1.293614 7.068916 3.440046 16 6 0 -1.457888 7.852534 5.790800 17 6 0 -2.195283 7.250102 8.027575 18 6 0 -0.874480 7.014106 7.766715 19 6 0 2.936079 4.714025 11.333937 20 6 0 0.108858 6.431822 8.698279 21 6 0 -0.140714 6.388303 10.075657 22 6 0 0.780880 5.823565 10.943003 23 6 0 1.975857 5.299573 10.436806 24 6 0 2.241280 5.346984 9.064433 25 6 0 1.310561 5.910783 8.204376 26 6 0 0.048638 9.668731 2.734311 27 6 0 1.163737 9.371496 1.952151 28 6 0 1.248235 9.869682 0.660844 29 6 0 0.260976 10.664962 0.101231 30 6 0 -0.856141 10.968335 0.872976 31 6 0 -0.940066 10.468433 2.161402 32 1 0 4.072610 11.757345 5.945500 33 1 0 0.833728 12.504668 3.439999 34 1 0 1.010903 8.011542 5.298133 35 1 0 -2.196965 8.913811 4.110617 36 1 0 -2.752108 7.042050 8.928904 37 1 0 -1.053386 6.815298 10.477739 38 1 0 0.587737 5.792844 12.009300 39 1 0 3.170505 4.941061 8.680826 40 1 0 1.505593 5.945982 7.138826 41 1 0 1.961099 8.762100 2.357474 42 1 0 0.371486 11.034094 -0.911202 43 1 0 -1.661404 11.585892 0.492850 44 1 0 -0.929908 11.037456 4.890395 45 1 0 -0.180533 10.044648 6.162657 46 1 0 -0.400368 6.477142 3.649363 47 1 0 -2.176682 6.447451 3.604238 48 1 0 -1.273991 7.375097 2.391685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812493 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668735 4.225584 4.795385 0.000000 5 N 5.451288 3.862145 5.505886 2.817580 0.000000 6 N 5.964365 5.162242 6.106635 3.061924 1.347863 7 N 7.638944 5.300514 5.396079 4.410427 2.188717 8 N 2.556078 5.210585 7.473500 2.814932 4.366242 9 N 9.345679 12.642507 13.320347 9.083929 10.160855 10 C 7.241133 5.820597 5.998585 4.000392 2.080186 11 C 6.592637 3.995520 5.046144 3.737498 1.346784 12 C 4.075200 2.993285 5.795369 2.416992 1.447469 13 C 4.023029 2.865488 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885196 2.438607 3.838771 15 C 3.721634 3.835012 5.633532 2.918723 5.023696 16 C 1.736111 4.167576 7.189665 2.963589 4.262299 17 C 1.717803 6.239780 9.565126 5.029766 5.927406 18 C 2.540270 6.274437 8.847245 4.135908 5.337408 19 C 8.191179 11.527673 12.412891 8.053949 9.164527 20 C 3.985440 7.569787 9.577522 4.821900 6.046012 21 C 4.698978 8.635129 10.919518 6.138333 7.032189 22 C 6.073634 9.869561 11.738888 7.028574 7.942658 23 C 6.757473 10.156284 11.350382 6.832462 7.988717 24 C 6.293040 9.274039 10.067102 5.681488 7.135720 25 C 4.977014 7.951044 9.107996 4.543381 6.112724 26 C 5.237067 2.371049 3.619214 2.352038 2.970223 27 C 6.417510 3.622820 2.345904 2.645218 3.585940 28 C 7.574559 4.074608 1.341414 4.031146 4.587901 29 C 7.795018 3.615845 2.347386 4.941261 5.063932 30 C 6.858610 2.344686 3.605920 4.790696 4.646123 31 C 5.538894 1.354749 4.061480 3.675623 3.636219 32 H 8.038763 6.894519 6.636394 4.725454 3.121262 33 H 6.754536 3.384330 4.815667 4.217511 2.135532 34 H 4.199130 4.773208 5.746701 0.972994 3.152400 35 H 2.829164 2.244249 6.199511 3.356498 4.130039 36 H 2.454820 7.142164 10.642657 6.093905 6.854172 37 H 4.420245 8.619913 11.417840 6.630126 7.275134 38 H 6.774907 10.722364 12.778842 8.048630 8.789989 39 H 7.120349 9.737207 9.938550 5.872206 7.468933 40 H 4.915378 7.350875 8.113833 3.694187 5.616579 41 H 6.586030 4.512588 2.588241 2.256095 3.703532 42 H 8.827701 4.507116 2.584710 5.983615 6.025972 43 H 7.277510 2.555261 4.507296 5.756748 5.379083 44 H 4.107131 2.295197 6.117095 3.357882 2.080394 45 H 3.526784 3.831806 6.739162 2.716422 2.043911 46 H 4.207706 4.675076 5.557535 2.569201 5.122016 47 H 3.480677 4.404620 6.602548 3.911529 5.938934 48 H 4.616638 3.535906 4.887649 3.292828 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445100 6.412505 0.000000 9 N 9.187273 11.286080 7.630625 0.000000 10 C 1.319266 1.359560 5.729224 9.974779 0.000000 11 C 2.202693 1.318435 5.644420 11.343473 2.086656 12 C 2.429665 3.600909 3.344616 10.006620 3.469312 13 C 3.282581 4.356164 2.974254 10.028006 4.252065 14 C 4.606271 5.853766 2.479596 10.053845 5.702871 15 C 5.699460 6.843745 3.168300 10.355997 6.710110 16 C 4.722626 6.413081 1.300666 8.886852 5.981892 17 C 6.063017 8.056251 2.307917 7.753811 7.380619 18 C 5.262746 7.371955 1.381134 6.861521 6.567243 19 C 8.257895 10.411274 6.490062 1.157518 9.128534 20 C 5.646142 7.875326 2.466389 5.387253 6.872063 21 C 6.556765 8.807328 3.730865 4.830888 7.746928 22 C 7.279024 9.533141 4.876361 3.507831 8.363885 23 C 7.197580 9.411566 5.083731 2.596176 8.185858 24 C 6.375775 8.542289 4.250998 3.510536 7.358282 25 C 5.544793 7.731809 2.869674 4.834194 6.657063 26 C 3.988873 4.265090 4.440780 11.390514 4.583990 27 C 4.333660 4.299253 5.228584 11.614023 4.653584 28 C 5.404146 4.840017 6.577390 12.945499 5.479024 29 C 6.098771 5.321190 7.231382 14.002405 6.168789 30 C 5.859184 5.289513 6.687663 13.825565 6.115594 31 C 4.871753 4.781365 5.350085 12.581136 5.372539 32 H 2.098721 2.151035 6.354859 9.693583 1.080432 33 H 3.230820 2.148826 6.125846 12.279263 3.148068 34 H 3.145718 4.894226 2.016434 8.195078 4.254636 35 H 5.106459 6.114417 3.321548 10.946515 6.145304 36 H 6.938862 8.957032 3.349986 7.703597 8.245774 37 H 6.922230 9.127501 4.066645 5.637191 8.139943 38 H 8.110598 10.349047 5.836237 3.483978 9.167641 39 H 6.634294 8.688155 4.894496 3.489083 7.492606 40 H 5.128658 7.204186 2.519704 5.651248 6.210557 41 H 4.121961 4.353701 4.999512 10.842407 4.442575 42 H 7.036531 6.029460 8.306981 15.014311 6.979245 43 H 6.656163 5.978958 7.432207 14.713268 6.893922 44 H 3.259957 3.978595 4.038728 10.910524 4.128325 45 H 2.506890 4.192597 2.724870 9.139320 3.744311 46 H 5.565095 6.844494 2.972869 9.620375 6.558383 47 H 6.612044 7.847650 3.467798 10.532229 7.686547 48 H 6.028844 6.828327 4.173136 11.315550 6.889984 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332649 1.550278 0.000000 14 C 4.757852 2.549513 1.560284 0.000000 15 C 5.823332 3.914571 2.549920 1.534528 0.000000 16 C 5.431440 2.956391 2.519685 1.506435 2.483362 17 C 7.213088 4.762425 4.813724 3.913962 4.678809 18 C 6.666186 4.352925 4.273116 3.670949 4.347269 19 C 10.383243 8.933372 8.947514 8.927211 9.260093 20 C 7.384665 5.330327 5.292961 4.938431 5.479218 21 C 8.370988 6.359969 6.527508 6.144263 6.769324 22 C 9.253974 7.440785 7.598706 7.344158 7.883450 23 C 9.254749 7.635133 7.637331 7.540665 7.923046 24 C 8.372348 6.804333 6.617720 6.603151 6.862525 25 C 7.391592 5.607059 5.360122 5.240023 5.551742 26 C 3.205173 2.505047 1.524031 2.531403 3.009775 27 C 3.568194 3.563118 2.535887 3.625758 3.681613 28 C 4.203056 4.693195 3.806573 4.771996 4.693533 29 C 4.523698 5.048763 4.346820 5.122780 5.147425 30 C 4.237491 4.365210 3.842853 4.415302 4.688997 31 C 3.584144 3.090219 2.554047 3.111838 3.649198 32 H 3.129567 4.454426 5.178350 6.606807 7.553478 33 H 1.081597 2.861583 3.525885 4.817426 5.837207 34 H 4.281846 2.622206 1.931531 2.536927 3.106740 35 H 4.895388 2.768316 2.165950 1.093334 2.160867 36 H 8.138479 5.720375 5.872021 4.950008 5.679391 37 H 8.606603 6.502824 6.806550 6.303106 7.046357 38 H 10.092285 8.299508 8.558208 8.276056 8.865661 39 H 8.626561 7.271467 6.969339 7.084835 7.205685 40 H 6.838667 5.127631 4.648714 4.614757 4.772580 41 H 3.859500 3.810868 2.736482 3.877214 3.825178 42 H 5.346915 6.093338 5.429672 6.175237 6.117888 43 H 4.902168 5.042143 4.687621 5.084947 5.405951 44 H 2.748655 1.091605 2.187454 2.818658 4.240885 45 H 3.314486 1.091668 2.179275 2.761074 4.184082 46 H 5.981102 4.192753 2.765394 2.163005 1.091741 47 H 6.787358 4.713556 3.502545 2.171211 1.092239 48 H 5.787581 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610188 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715816 3.026317 2.502250 3.721979 1.400483 22 C 5.972771 4.403666 3.774441 2.455360 2.420821 23 C 6.316136 5.196860 4.265375 1.438659 2.791083 24 C 5.538799 4.937613 3.764482 2.456426 2.420365 25 C 4.154522 3.757123 2.486619 3.724069 1.399826 26 C 3.861388 6.237274 5.764051 10.336343 6.786024 27 C 4.890336 7.259070 6.597028 10.623142 7.434023 28 C 6.140720 8.543345 7.946927 11.972658 8.815749 29 C 6.575366 8.973371 8.566076 12.990131 9.583937 30 C 5.852803 8.173545 7.947320 12.764365 9.096512 31 C 4.503732 6.807732 6.584544 11.501005 7.754047 32 H 6.771845 7.996046 7.091463 8.940655 7.186815 33 H 5.693868 7.604685 7.196161 11.288413 8.065631 34 H 2.522485 4.278933 3.262430 7.142188 3.856189 35 H 2.120273 4.255642 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208381 6.599951 2.934398 37 H 4.817351 2.737934 2.724184 4.589582 2.159709 38 H 6.862699 5.071778 4.650708 2.671082 3.405947 39 H 6.184735 5.877932 4.636272 2.673106 3.405342 40 H 3.772842 4.023318 2.683260 4.600322 2.149140 41 H 4.929960 7.191084 6.352628 9.895170 7.004770 42 H 7.641058 10.040349 9.644635 14.016555 10.657955 43 H 6.484416 8.709545 8.627259 13.634095 9.850245 44 H 3.351600 5.078102 4.946073 9.820940 6.065548 45 H 2.564231 3.917477 3.498393 8.054251 4.423306 46 H 2.756048 4.794572 4.179199 8.561141 5.074733 47 H 2.696660 4.495609 4.398073 9.428326 5.583296 48 H 3.437404 5.712062 5.401933 10.235715 6.524965 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043161 9.094180 9.062678 7.972178 6.755460 27 C 8.751708 9.673149 9.446135 8.242715 7.147616 28 C 10.133504 11.059488 10.815949 9.594855 8.519486 29 C 10.860034 11.885009 11.770825 10.608557 9.453296 30 C 10.304265 11.426020 11.472659 10.406419 9.166398 31 C 8.939904 10.082310 10.183420 9.165263 7.896521 32 H 7.977275 8.427352 8.140701 7.360315 6.849359 33 H 9.076973 10.046641 10.108074 9.211292 8.148987 34 H 5.175506 6.058441 5.889980 4.774800 3.598504 35 H 6.796180 8.068375 8.396178 7.547222 6.170881 36 H 2.926056 4.245386 5.259624 5.274992 4.279017 37 H 1.084880 2.136478 3.387538 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344033 9.150913 8.790046 7.531588 6.537544 42 H 11.939715 12.955284 12.815460 11.634115 10.498759 43 H 11.007162 12.180922 12.313802 11.297209 10.025321 44 H 7.008880 8.169793 8.492905 7.736957 6.502688 45 H 5.355560 6.449308 6.740482 6.029389 4.845701 46 H 6.432151 7.417526 7.287146 6.130134 4.898590 47 H 6.784389 7.936869 8.077449 7.109370 5.797426 48 H 7.829528 8.930554 8.921507 7.809990 6.527749 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555752 5.486406 6.282352 7.062388 7.116573 33 H 3.026037 3.484159 3.852100 3.854858 3.435925 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739864 4.020294 4.968302 5.018284 4.062166 36 H 7.288114 8.332781 9.610362 10.006596 9.160151 37 H 8.325696 9.172536 10.535566 11.145374 10.466044 38 H 10.066705 10.690405 12.076602 12.870369 12.364796 39 H 8.213280 8.302466 9.607630 10.716242 10.653846 40 H 5.948221 6.225159 7.577989 8.564204 8.370346 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734897 3.973922 4.898685 4.949045 4.018691 45 H 3.456499 4.470856 5.686997 6.109058 5.412057 46 H 3.350399 3.701923 4.812325 5.528513 5.299705 47 H 4.010669 4.736858 5.666153 6.000052 5.444447 48 H 2.669737 3.181401 3.947200 4.292495 3.923319 31 32 33 34 35 31 C 0.000000 32 H 6.411521 0.000000 33 H 2.987877 4.162497 0.000000 34 H 4.436404 4.881001 4.865412 0.000000 35 H 2.792148 7.124608 4.746482 3.537612 0.000000 36 H 7.798890 8.815411 8.533844 5.318144 5.198804 37 H 9.084036 8.440430 9.244453 5.702684 6.800865 38 H 11.008016 9.191806 10.887701 7.081063 8.937795 39 H 9.484278 7.399834 9.493943 5.053152 8.091927 40 H 7.156017 6.464174 7.559702 2.810589 5.629120 41 H 3.371464 5.128733 4.055816 3.180202 4.515088 42 H 3.388367 7.825328 4.616189 6.935453 6.025878 43 H 2.133801 7.914524 3.969322 6.558044 4.529358 44 H 2.787705 5.163010 2.714181 3.617893 2.592943 45 H 4.094695 4.590175 3.807005 2.510067 3.091223 46 H 4.293683 7.291112 6.156127 2.657915 3.062330 47 H 4.447392 8.528196 6.766049 3.934001 2.517888 48 H 3.119818 7.773020 5.643930 3.751432 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309970 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289121 4.958116 4.298251 0.000000 40 H 4.746974 4.295629 4.958571 2.481846 0.000000 41 H 8.267804 8.877830 10.191190 7.486507 5.567705 42 H 11.068917 12.228510 13.944778 11.703271 9.590518 43 H 9.643813 11.082700 13.086124 11.599313 9.274020 44 H 5.966006 7.004304 8.971511 8.267212 6.075378 45 H 4.825009 5.459900 7.269891 6.604334 4.538171 46 H 5.807181 6.867859 8.445896 6.358168 4.011380 47 H 5.388574 6.974390 8.872181 7.525514 5.128736 48 H 6.710513 8.108409 9.923108 8.076594 5.683644 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466638 5.945769 4.491577 0.000000 45 H 4.550926 7.164021 6.059300 1.779292 0.000000 46 H 3.530798 6.493098 6.136213 4.755737 4.369447 47 H 4.902371 6.922402 6.029081 4.927148 4.844579 48 H 3.520050 5.196625 4.635348 4.446889 4.747882 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216815847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000024 -0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2802. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2923 2749. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2802. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3090 1477. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000041 -0.000004277 -0.000002113 2 9 -0.000001170 -0.000001846 -0.000000538 3 9 0.000001959 0.000004368 0.000001546 4 8 0.000000770 0.000001287 0.000000512 5 7 -0.000002948 0.000001101 0.000001406 6 7 -0.000003060 0.000002298 0.000002136 7 7 -0.000004072 0.000003107 0.000002785 8 7 0.000000750 -0.000001452 -0.000001012 9 7 0.000001174 0.000001548 0.000000343 10 6 -0.000003701 0.000003169 0.000002790 11 6 -0.000003448 0.000001695 0.000001887 12 6 -0.000001902 -0.000000447 0.000000383 13 6 -0.000000074 0.000000046 -0.000000016 14 6 0.000000909 -0.000001552 -0.000001017 15 6 0.000002870 -0.000001161 -0.000001464 16 6 0.000000607 -0.000002206 -0.000001223 17 6 -0.000000010 -0.000003819 -0.000001893 18 6 0.000000459 -0.000002258 -0.000001297 19 6 0.000000932 0.000001045 -0.000000016 20 6 0.000000592 -0.000001442 -0.000000914 21 6 -0.000000109 -0.000002284 -0.000000966 22 6 0.000000149 -0.000001571 -0.000000831 23 6 0.000000961 0.000000064 -0.000000199 24 6 0.000001603 0.000000934 0.000000178 25 6 0.000001561 0.000000121 -0.000000361 26 6 0.000000211 0.000000636 0.000000219 27 6 0.000001038 0.000002247 0.000000812 28 6 0.000001209 0.000002815 0.000001008 29 6 0.000000602 0.000001878 0.000000708 30 6 -0.000000255 0.000000254 0.000000230 31 6 -0.000000400 -0.000000300 -0.000000017 32 1 -0.000004077 0.000004249 0.000003370 33 1 -0.000003481 0.000001303 0.000001684 34 1 0.000000678 0.000000859 0.000000194 35 1 0.000000322 -0.000002472 -0.000001335 36 1 -0.000000279 -0.000004857 -0.000002303 37 1 -0.000000929 -0.000003453 -0.000001422 38 1 -0.000000598 -0.000002095 -0.000000892 39 1 0.000002305 0.000002190 0.000000333 40 1 0.000002060 0.000000790 -0.000000281 41 1 0.000001519 0.000003064 0.000001022 42 1 0.000000731 0.000002356 0.000000932 43 1 -0.000000729 -0.000000549 -0.000000045 44 1 -0.000002674 -0.000001248 0.000000142 45 1 -0.000002196 -0.000000889 0.000000264 46 1 0.000003449 -0.000000203 -0.000001166 47 1 0.000003516 -0.000002271 -0.000002211 48 1 0.000003133 -0.000000774 -0.000001349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004857 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000096 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= -2.18D-11 DEPred=-8.77D-12 R= 2.49D+00 Trust test= 2.49D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.20065360D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 -0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 -0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 0.00000 0.00000 2.10563 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08749 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 -0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 -0.00000 0.00000 0.00000 0.00000 2.07846 A79 2.12511 0.00000 0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A83 2.14873 0.00000 0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14339 0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00089 -0.00000 0.00000 0.00000 0.00000 -0.00089 D2 3.12150 -0.00000 0.00000 0.00000 0.00000 3.12150 D3 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 0.00000 0.00000 -0.00000 -0.00000 -3.11002 D5 1.18026 0.00000 0.00000 0.00003 0.00003 1.18029 D6 -0.94346 -0.00000 0.00000 0.00003 0.00003 -0.94343 D7 -3.03980 -0.00000 0.00000 0.00003 0.00003 -3.03977 D8 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D9 3.08010 -0.00000 0.00000 -0.00001 -0.00001 3.08009 D10 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D11 3.13775 -0.00000 0.00000 0.00000 0.00000 3.13775 D12 -3.07409 0.00000 0.00000 0.00001 0.00001 -3.07408 D13 0.07335 -0.00000 0.00000 0.00001 0.00001 0.07336 D14 -1.58553 -0.00000 0.00000 -0.00004 -0.00004 -1.58557 D15 2.55991 -0.00000 0.00000 -0.00004 -0.00004 2.55986 D16 0.50552 -0.00000 0.00000 -0.00004 -0.00004 0.50548 D17 1.47151 -0.00000 0.00000 -0.00005 -0.00005 1.47146 D18 -0.66624 -0.00000 0.00000 -0.00005 -0.00005 -0.66629 D19 -2.72062 -0.00000 0.00000 -0.00005 -0.00005 -2.72068 D20 -0.00359 -0.00000 0.00000 0.00000 0.00000 -0.00359 D21 3.13136 -0.00000 0.00000 -0.00000 -0.00000 3.13136 D22 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D24 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D25 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D26 -0.00592 0.00000 0.00000 0.00000 0.00000 -0.00592 D27 -3.12792 0.00000 0.00000 -0.00000 -0.00000 -3.12793 D28 0.01200 -0.00000 0.00000 -0.00000 -0.00000 0.01199 D29 3.13940 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0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.618010D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963338 7.934032 6.651654 2 9 0 -2.033492 10.791880 2.892921 3 9 0 2.330441 9.570805 -0.073269 4 8 0 1.107541 8.410856 4.416138 5 7 0 1.139972 11.152642 5.064393 6 7 0 2.168710 10.875952 5.890152 7 7 0 2.738535 12.508533 4.434601 8 7 0 -0.478881 7.355816 6.488332 9 7 0 3.707009 4.241638 12.056692 10 6 0 3.100263 11.713542 5.476496 11 6 0 1.500085 12.121389 4.200867 12 6 0 -0.086716 10.387099 5.130321 13 6 0 -0.047053 9.169799 4.171171 14 6 0 -1.327770 8.298340 4.357741 15 6 0 -1.293597 7.068915 3.440068 16 6 0 -1.457884 7.852558 5.790812 17 6 0 -2.195263 7.250167 8.027602 18 6 0 -0.874470 7.014132 7.766726 19 6 0 2.936081 4.713964 11.333901 20 6 0 0.108866 6.431826 8.698279 21 6 0 -0.140705 6.388281 10.075657 22 6 0 0.780887 5.823523 10.942990 23 6 0 1.975861 5.299535 10.436783 24 6 0 2.241283 5.346971 9.064411 25 6 0 1.310566 5.910790 8.204365 26 6 0 0.048634 9.668730 2.734306 27 6 0 1.163739 9.371493 1.952156 28 6 0 1.248240 9.869661 0.660842 29 6 0 0.260976 10.664924 0.101213 30 6 0 -0.856148 10.968297 0.872947 31 6 0 -0.940075 10.468414 2.161379 32 1 0 4.072550 11.757397 5.945611 33 1 0 0.833794 12.504613 3.439915 34 1 0 1.010892 8.011575 5.298153 35 1 0 -2.196969 8.913809 4.110615 36 1 0 -2.752082 7.042140 8.928941 37 1 0 -1.053376 6.815271 10.477748 38 1 0 0.587743 5.792780 12.009286 39 1 0 3.170505 4.941051 8.680795 40 1 0 1.505598 5.946008 7.138816 41 1 0 1.961105 8.762111 2.357492 42 1 0 0.371488 11.034042 -0.911225 43 1 0 -1.661415 11.585840 0.492808 44 1 0 -0.929931 11.037488 4.890351 45 1 0 -0.180584 10.044697 6.162643 46 1 0 -0.400346 6.477153 3.649397 47 1 0 -2.176659 6.447444 3.604263 48 1 0 -1.273971 7.375084 2.391704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812482 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668720 4.225583 4.795388 0.000000 5 N 5.451239 3.862165 5.505905 2.817565 0.000000 6 N 5.964285 5.162263 6.106714 3.061943 1.347864 7 N 7.638897 5.300558 5.396080 4.410379 2.188717 8 N 2.556078 5.210598 7.473491 2.814930 4.366254 9 N 9.345681 12.642536 13.320319 9.083924 10.160900 10 C 7.241061 5.820632 5.998653 4.000380 2.080187 11 C 6.592607 3.995558 5.046108 3.737444 1.346784 12 C 4.075162 2.993283 5.795371 2.416990 1.447469 13 C 4.023013 2.865486 4.881450 1.403242 2.477608 14 C 2.840746 2.976824 5.885195 2.438608 3.838769 15 C 3.721659 3.835007 5.633528 2.918729 5.023695 16 C 1.736110 4.167579 7.189661 2.963584 4.262288 17 C 1.717803 6.239780 9.565117 5.029750 5.927370 18 C 2.540270 6.274448 8.847235 4.135897 5.337401 19 C 8.191180 11.527700 12.412865 8.053944 9.164568 20 C 3.985440 7.569805 9.577506 4.821892 6.046024 21 C 4.698979 8.635162 10.919510 6.138328 7.032214 22 C 6.073635 9.869596 11.738876 7.028570 7.942692 23 C 6.757475 10.156309 11.350359 6.832456 7.988751 24 C 6.293041 9.274051 10.067070 5.681479 7.135744 25 C 4.977015 7.951050 9.107968 4.543370 6.112735 26 C 5.237057 2.371049 3.619213 2.352039 2.970239 27 C 6.417503 3.622820 2.345904 2.645220 3.585955 28 C 7.574555 4.074608 1.341414 4.031148 4.587922 29 C 7.795015 3.615845 2.347386 4.941262 5.063957 30 C 6.858605 2.344686 3.605920 4.790697 4.646149 31 C 5.538885 1.354749 4.061481 3.675624 3.636242 32 H 8.038678 6.894555 6.636493 4.725453 3.121263 33 H 6.754532 3.384374 4.815562 4.217439 2.135533 34 H 4.199106 4.773208 5.746702 0.972994 3.152397 35 H 2.829163 2.244250 6.199513 3.356499 4.130041 36 H 2.454819 7.142161 10.642648 6.093887 6.854126 37 H 4.420246 8.619956 11.417843 6.630125 7.275161 38 H 6.774907 10.722406 12.778834 8.048628 8.790030 39 H 7.120350 9.737211 9.938509 5.872194 7.468955 40 H 4.915379 7.350867 8.113796 3.694171 5.616578 41 H 6.586022 4.512588 2.588242 2.256097 3.703540 42 H 8.827699 4.507116 2.584710 5.983617 6.025997 43 H 7.277506 2.555261 4.507296 5.756749 5.379110 44 H 4.107113 2.295190 6.117083 3.357881 2.080397 45 H 3.526721 3.831792 6.739170 2.716428 2.043909 46 H 4.207728 4.675072 5.557528 2.569207 5.122011 47 H 3.480718 4.404615 6.602543 3.911534 5.938932 48 H 4.616661 3.535899 4.887644 3.292834 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445100 6.412493 0.000000 9 N 9.187311 11.286087 7.630624 0.000000 10 C 1.319265 1.359559 5.729212 9.974792 0.000000 11 C 2.202693 1.318435 5.644421 11.343498 2.086656 12 C 2.429664 3.600910 3.344647 10.006681 3.469312 13 C 3.282599 4.356150 2.974263 10.028020 4.252070 14 C 4.606272 5.853757 2.479593 10.053839 5.702868 15 C 5.699474 6.843729 3.168278 10.355953 6.710112 16 C 4.722601 6.413061 1.300666 8.886850 5.981864 17 C 6.062942 8.056205 2.307917 7.753813 7.380546 18 C 5.262711 7.371928 1.381134 6.861521 6.567201 19 C 8.257926 10.411276 6.490061 1.157518 9.128540 20 C 5.646130 7.875308 2.466388 5.387253 6.872035 21 C 6.556755 8.807328 3.730869 4.830888 7.746907 22 C 7.279029 9.533147 4.876364 3.507831 8.363875 23 C 7.197601 9.411563 5.083730 2.596175 8.185855 24 C 6.375798 8.542269 4.250992 3.510536 7.358275 25 C 5.544801 7.731781 2.869667 4.834194 6.657043 26 C 3.988919 4.265097 4.440783 11.390519 4.584027 27 C 4.333725 4.299249 5.228579 11.614012 4.653632 28 C 5.404218 4.840029 6.577386 12.945485 5.479088 29 C 6.098836 5.321226 7.231381 14.002400 6.168859 30 C 5.859235 5.289561 6.687667 13.825574 6.115655 31 C 4.871794 4.781401 5.350092 12.581150 5.372586 32 H 2.098721 2.151035 6.354840 9.693583 1.080432 33 H 3.230820 2.148826 6.125853 12.279290 3.148068 34 H 3.145736 4.894191 2.016425 8.195079 4.254625 35 H 5.106457 6.114426 3.321551 10.946518 6.145307 36 H 6.938771 8.956976 3.349986 7.703603 8.245685 37 H 6.922210 9.127510 4.066654 5.637190 8.139920 38 H 8.110604 10.349063 5.836241 3.483979 9.167635 39 H 6.634329 8.688127 4.894488 3.489082 7.492603 40 H 5.128666 7.204141 2.519691 5.651247 6.210533 41 H 4.122027 4.353672 4.999503 10.842386 4.442613 42 H 7.036599 6.029502 8.306980 15.014304 6.979320 43 H 6.656210 5.979018 7.432214 14.713283 6.893985 44 H 3.259950 3.978608 4.038774 10.910602 4.128326 45 H 2.506874 4.192597 2.724910 9.139403 3.744302 46 H 5.565111 6.844463 2.972839 9.620317 6.558379 47 H 6.612050 7.847637 3.467772 10.532173 7.686544 48 H 6.028870 6.828319 4.173117 11.315505 6.889999 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332627 1.550278 0.000000 14 C 4.757844 2.549512 1.560284 0.000000 15 C 5.823312 3.914570 2.549920 1.534528 0.000000 16 C 5.431429 2.956392 2.519683 1.506435 2.483361 17 C 7.213065 4.762411 4.813715 3.913962 4.678817 18 C 6.666179 4.352942 4.273118 3.670948 4.347257 19 C 10.383265 8.933430 8.947527 8.927205 9.260052 20 C 7.384668 5.330362 5.292968 4.938428 5.479194 21 C 8.371013 6.360016 6.527523 6.144267 6.769302 22 C 9.254004 7.440840 7.598722 7.344159 7.883421 23 C 9.254766 7.635186 7.637343 7.540660 7.923009 24 C 8.372345 6.804376 6.617725 6.603140 6.862485 25 C 7.391579 5.607093 5.360123 5.240012 5.551706 26 C 3.205160 2.505047 1.524031 2.531402 3.009770 27 C 3.568159 3.563120 2.535888 3.625757 3.681609 28 C 4.203033 4.693196 3.806574 4.771995 4.693528 29 C 4.523699 5.048763 4.346820 5.122779 5.147420 30 C 4.237512 4.365209 3.842852 4.415301 4.688992 31 C 3.584163 3.090218 2.554047 3.111837 3.649193 32 H 3.129568 4.454426 5.178361 6.606805 7.553485 33 H 1.081597 2.861586 3.525850 4.817416 5.837174 34 H 4.281812 2.622218 1.931533 2.536918 3.106728 35 H 4.895398 2.768312 2.165949 1.093334 2.160867 36 H 8.138450 5.720353 5.872009 4.950008 5.679403 37 H 8.606641 6.502873 6.806570 6.303116 7.046345 38 H 10.092327 8.299568 8.558228 8.276060 8.865634 39 H 8.626546 7.271506 6.969339 7.084820 7.205639 40 H 6.838633 5.127651 4.648705 4.614739 4.772540 41 H 3.859445 3.810871 2.736483 3.877213 3.825175 42 H 5.346919 6.093337 5.429671 6.175236 6.117883 43 H 4.902204 5.042141 4.687620 5.084947 5.405945 44 H 2.748673 1.091606 2.187455 2.818667 4.240890 45 H 3.314492 1.091668 2.179274 2.761063 4.184075 46 H 5.981067 4.192754 2.765395 2.163005 1.091741 47 H 6.787344 4.713555 3.502545 2.171211 1.092239 48 H 5.787562 4.240499 2.809419 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610191 5.704017 0.000000 20 C 3.595350 2.535448 1.474388 4.229740 0.000000 21 C 4.715820 3.026315 2.502251 3.721979 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196863 4.265375 1.438658 2.791084 24 C 5.538795 4.937617 3.764482 2.456426 2.420365 25 C 4.154517 3.757128 2.486619 3.724069 1.399826 26 C 3.861387 6.237268 5.764050 10.336348 6.786026 27 C 4.890332 7.259061 6.597020 10.623130 7.434014 28 C 6.140717 8.543338 7.946920 11.972644 8.815740 29 C 6.575365 8.973368 8.566074 12.990126 9.583934 30 C 5.852804 8.173543 7.947324 12.764374 9.096518 31 C 4.503733 6.807730 6.584549 11.501019 7.754055 32 H 6.771812 7.995955 7.091406 8.940647 7.186771 33 H 5.693867 7.604688 7.196169 11.288438 8.065646 34 H 2.522470 4.278910 3.262413 7.142187 3.856178 35 H 2.120274 4.255643 4.327231 9.806261 5.702961 36 H 3.489925 1.079692 2.208383 6.599957 2.934401 37 H 4.817360 2.737929 2.724186 4.589581 2.159709 38 H 6.862703 5.071775 4.650708 2.671082 3.405947 39 H 6.184728 5.877937 4.636271 2.673106 3.405342 40 H 3.772833 4.023324 2.683260 4.600321 2.149140 41 H 4.929955 7.191072 6.352616 9.895149 7.004755 42 H 7.641056 10.040346 9.644632 14.016548 10.657951 43 H 6.484418 8.709546 8.627265 13.634110 9.850254 44 H 3.351619 5.078112 4.946111 9.821015 6.065603 45 H 2.564221 3.917449 3.498413 8.054330 4.423355 46 H 2.756045 4.794576 4.179180 8.561085 5.074698 47 H 2.696661 4.495624 4.398060 9.428274 5.583266 48 H 3.437404 5.712069 5.401922 10.235673 6.524942 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043173 9.094191 9.062682 7.972172 6.755452 27 C 8.751708 9.673147 9.446124 8.242696 7.147597 28 C 10.133504 11.059486 10.815937 9.594833 8.519465 29 C 10.860044 11.885016 11.770821 10.608541 9.453280 30 C 10.304284 11.426039 11.472667 10.406414 9.166390 31 C 8.939925 10.082332 10.183432 9.165263 7.896518 32 H 7.977230 8.427319 8.140683 7.360299 6.849331 33 H 9.077017 10.046687 10.108097 9.211287 8.148975 34 H 5.175500 6.058437 5.889978 4.774795 3.598495 35 H 6.796192 8.068386 8.396182 7.547218 6.170876 36 H 2.926052 4.245385 5.259629 5.275002 4.279027 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150391 1.084084 2.154746 3.406645 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344024 9.150901 8.790027 7.531562 6.537519 42 H 11.939724 12.955290 12.815454 11.634097 10.498741 43 H 11.007187 12.180947 12.313815 11.297208 10.025317 44 H 7.008952 8.169870 8.492976 7.737012 6.502734 45 H 5.355618 6.449377 6.740555 6.029455 4.845755 46 H 6.432117 7.417483 7.287094 6.130081 4.898543 47 H 6.784360 7.936830 8.077402 7.109322 5.797385 48 H 7.829509 8.930526 8.921469 7.809947 6.527712 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555800 5.486474 6.282440 7.062477 7.116647 33 H 3.025987 3.484069 3.852011 3.854804 3.435913 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739866 4.020296 4.968305 5.018287 4.062169 36 H 7.288106 8.332771 9.610355 10.006591 9.160148 37 H 8.325716 9.172545 10.535576 11.145395 10.466074 38 H 10.066722 10.690408 12.076606 12.870384 12.364823 39 H 8.213267 8.302440 9.607598 10.716217 10.653831 40 H 5.948202 6.225130 7.577957 8.564175 8.370325 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734889 3.973913 4.898673 4.949031 4.018677 45 H 3.456499 4.470862 5.687002 6.109058 5.412052 46 H 3.350394 3.701917 4.812319 5.528507 5.299699 47 H 4.010666 4.736853 5.666148 6.000047 5.444442 48 H 2.669732 3.181396 3.947195 4.292488 3.923312 31 32 33 34 35 31 C 0.000000 32 H 6.411575 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.880997 4.865368 0.000000 35 H 2.792150 7.124610 4.746498 3.537605 0.000000 36 H 7.798885 8.815300 8.533846 5.318120 5.198804 37 H 9.084067 8.440378 9.244518 5.702679 6.800885 38 H 11.008045 9.191773 10.887762 7.081060 8.937810 39 H 9.484271 7.399830 9.493920 5.053149 8.091917 40 H 7.156000 6.464149 7.559662 2.810576 5.629106 41 H 3.371465 5.128794 4.055710 3.180204 4.515089 42 H 3.388367 7.825426 4.616137 6.935454 6.025881 43 H 2.133800 7.914597 3.969339 6.558044 4.529360 44 H 2.787694 5.163009 2.714212 3.617907 2.592950 45 H 4.094688 4.590163 3.807019 2.510088 3.091203 46 H 4.293678 7.291116 6.156076 2.657902 3.062331 47 H 4.447387 8.528196 6.766029 3.933987 2.517888 48 H 3.119811 7.773044 5.643890 3.751423 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309951 0.000000 38 H 4.712097 2.466652 0.000000 39 H 6.289133 4.958116 4.298251 0.000000 40 H 4.746987 4.295629 4.958570 2.481845 0.000000 41 H 8.267791 8.877828 10.191181 7.486475 5.567672 42 H 11.068913 12.228531 13.944791 11.703242 9.590487 43 H 9.643812 11.082737 13.086158 11.599302 9.274001 44 H 5.966008 7.004381 8.971596 8.267260 6.075406 45 H 4.824972 5.459953 7.269963 6.604400 4.538212 46 H 5.807190 6.867834 8.445853 6.358109 4.011331 47 H 5.388596 6.974371 8.872143 7.525460 5.128695 48 H 6.710524 8.108401 9.923083 8.076544 5.683602 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466632 5.945754 4.491564 0.000000 45 H 4.550937 7.164021 6.059291 1.779293 0.000000 46 H 3.530794 6.493092 6.136207 4.755743 4.369448 47 H 4.902368 6.922396 6.029076 4.927156 4.844569 48 H 3.520047 5.196619 4.635341 4.446887 4.747874 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367496 0.0722977 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218621333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000074 0.000015 -0.000009 Rot= 1.000000 -0.000000 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3227 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2067 1015. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000029 -0.000004263 -0.000002128 2 9 -0.000001224 -0.000001838 -0.000000624 3 9 0.000002060 0.000004337 0.000001489 4 8 0.000000646 0.000001340 0.000000155 5 7 -0.000002545 0.000000979 0.000001380 6 7 -0.000003088 0.000001685 0.000001743 7 7 -0.000003951 0.000003201 0.000002680 8 7 0.000000710 -0.000001220 -0.000000759 9 7 0.000001308 0.000001546 0.000000471 10 6 -0.000004008 0.000003429 0.000002885 11 6 -0.000003638 0.000002001 0.000002105 12 6 -0.000002167 -0.000000255 0.000000604 13 6 0.000000141 -0.000000020 0.000000020 14 6 0.000000801 -0.000001579 -0.000001085 15 6 0.000002871 -0.000001196 -0.000001497 16 6 0.000000626 -0.000002283 -0.000001378 17 6 0.000000001 -0.000004000 -0.000001962 18 6 0.000000425 -0.000002255 -0.000001182 19 6 0.000001092 0.000000814 0.000000158 20 6 0.000000589 -0.000001442 -0.000000863 21 6 -0.000000254 -0.000002203 -0.000001081 22 6 -0.000000071 -0.000001415 -0.000000571 23 6 0.000000857 0.000000191 -0.000000233 24 6 0.000001740 0.000000882 -0.000000229 25 6 0.000001444 0.000000184 -0.000000455 26 6 0.000000343 0.000000731 0.000000324 27 6 0.000000979 0.000002311 0.000000786 28 6 0.000001140 0.000002811 0.000001116 29 6 0.000000538 0.000001838 0.000000748 30 6 -0.000000213 0.000000304 0.000000152 31 6 -0.000000249 -0.000000325 0.000000021 32 1 -0.000004098 0.000004187 0.000003308 33 1 -0.000003508 0.000001269 0.000001761 34 1 0.000000731 0.000000836 0.000000202 35 1 0.000000363 -0.000002534 -0.000001272 36 1 -0.000000235 -0.000004902 -0.000002320 37 1 -0.000000865 -0.000003460 -0.000001443 38 1 -0.000000574 -0.000002086 -0.000000829 39 1 0.000002368 0.000002137 0.000000333 40 1 0.000002043 0.000000748 -0.000000231 41 1 0.000001514 0.000003011 0.000001031 42 1 0.000000736 0.000002372 0.000000923 43 1 -0.000000725 -0.000000524 -0.000000046 44 1 -0.000002507 -0.000001334 0.000000266 45 1 -0.000002194 -0.000000750 0.000000239 46 1 0.000003463 -0.000000209 -0.000001177 47 1 0.000003522 -0.000002271 -0.000002205 48 1 0.000003092 -0.000000781 -0.000001327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004902 RMS 0.000001853 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 0.000000074 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= -1.82D-12 DEPred=-7.62D-11 R= 2.39D-02 Trust test= 2.39D-02 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-6.99953256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616925D-03 Quartic linear search produced a step of -0.57767. Iteration 1 RMS(Cart)= 0.00002506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 0.00000 2.53490 R5 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 -0.00000 0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 -0.00000 0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 -0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 -0.00000 0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 0.00000 2.71867 R33 2.64653 0.00000 -0.00000 0.00000 -0.00000 2.64653 R34 2.64529 0.00000 -0.00000 0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 -0.00000 0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10638 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 0.00000 -0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 0.00000 1.92699 A13 2.14270 -0.00000 -0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90658 -0.00000 -0.00000 0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 -0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 -0.00000 -0.00000 -0.00000 -0.00000 1.90534 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.560050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963352 7.933983 6.651637 2 9 0 -2.033482 10.791889 2.892936 3 9 0 2.330442 9.570814 -0.073267 4 8 0 1.107539 8.410833 4.416129 5 7 0 1.139987 11.152630 5.064385 6 7 0 2.168748 10.875924 5.890109 7 7 0 2.738521 12.508552 4.434588 8 7 0 -0.478881 7.355820 6.488335 9 7 0 3.707010 4.241674 12.056714 10 6 0 3.100283 11.713534 5.476451 11 6 0 1.500068 12.121405 4.200878 12 6 0 -0.086699 10.387084 5.130329 13 6 0 -0.047048 9.169788 4.171173 14 6 0 -1.327773 8.298339 4.357741 15 6 0 -1.293614 7.068921 3.440058 16 6 0 -1.457887 7.852547 5.790809 17 6 0 -2.195276 7.250121 8.027587 18 6 0 -0.874476 7.014116 7.766723 19 6 0 2.936081 4.713992 11.333919 20 6 0 0.108862 6.431823 8.698281 21 6 0 -0.140710 6.388290 10.075659 22 6 0 0.780884 5.823541 10.942998 23 6 0 1.975859 5.299552 10.436795 24 6 0 2.241282 5.346977 9.064422 25 6 0 1.310563 5.910787 8.204372 26 6 0 0.048638 9.668729 2.734311 27 6 0 1.163741 9.371493 1.952158 28 6 0 1.248243 9.869669 0.660847 29 6 0 0.260982 10.664939 0.101224 30 6 0 -0.856140 10.968313 0.872961 31 6 0 -0.940067 10.468421 2.161390 32 1 0 4.072583 11.757382 5.945540 33 1 0 0.833754 12.504645 3.439954 34 1 0 1.010899 8.011562 5.298149 35 1 0 -2.196967 8.913818 4.110623 36 1 0 -2.752100 7.042074 8.928918 37 1 0 -1.053381 6.815282 10.477745 38 1 0 0.587740 5.792808 12.009294 39 1 0 3.170505 4.941056 8.680811 40 1 0 1.505595 5.945996 7.138822 41 1 0 1.961105 8.762105 2.357489 42 1 0 0.371494 11.034063 -0.911212 43 1 0 -1.661405 11.585862 0.492827 44 1 0 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6.239787 9.565123 5.029759 5.927404 18 C 2.540270 6.274445 8.847239 4.135902 5.337413 19 C 8.191179 11.527687 12.412873 8.053944 9.164554 20 C 3.985440 7.569798 9.577512 4.821894 6.046026 21 C 4.698979 8.635148 10.919512 6.138329 7.032210 22 C 6.073635 9.869581 11.738879 7.028571 7.942683 23 C 6.757474 10.156298 11.350366 6.832457 7.988741 24 C 6.293040 9.274045 10.067081 5.681481 7.135737 25 C 4.977014 7.951047 9.107978 4.543373 6.112735 26 C 5.237067 2.371049 3.619214 2.352038 2.970227 27 C 6.417510 3.622820 2.345904 2.645218 3.585941 28 C 7.574561 4.074608 1.341414 4.031146 4.587904 29 C 7.795022 3.615845 2.347386 4.941261 5.063938 30 C 6.858614 2.344686 3.605920 4.790696 4.646131 31 C 5.538896 1.354749 4.061480 3.675623 3.636227 32 H 8.038739 6.894534 6.636428 4.725460 3.121263 33 H 6.754543 3.384346 4.815617 4.217483 2.135532 34 H 4.199121 4.773209 5.746701 0.972994 3.152398 35 H 2.829165 2.244247 6.199517 3.356499 4.130036 36 H 2.454820 7.142171 10.642655 6.093897 6.854168 37 H 4.420247 8.619938 11.417840 6.630125 7.275157 38 H 6.774908 10.722388 12.778835 8.048628 8.790018 39 H 7.120349 9.737208 9.938523 5.872197 7.468948 40 H 4.915377 7.350871 8.113810 3.694176 5.616582 41 H 6.586028 4.512588 2.588242 2.256095 3.703530 42 H 8.827705 4.507116 2.584710 5.983616 6.025977 43 H 7.277515 2.555261 4.507296 5.756748 5.379092 44 H 4.107134 2.295196 6.117087 3.357882 2.080395 45 H 3.526770 3.831803 6.739163 2.716425 2.043910 46 H 4.207711 4.675065 5.557529 2.569205 5.122015 47 H 3.480684 4.404611 6.602552 3.911533 5.938934 48 H 4.616641 3.535890 4.887656 3.292838 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445104 6.412503 0.000000 9 N 9.187303 11.286099 7.630624 0.000000 10 C 1.319266 1.359560 5.729224 9.974801 0.000000 11 C 2.202693 1.318435 5.644422 11.343496 2.086656 12 C 2.429665 3.600910 3.344630 10.006652 3.469312 13 C 3.282590 4.356160 2.974257 10.028012 4.252069 14 C 4.606273 5.853763 2.479595 10.053843 5.702872 15 C 5.699471 6.843741 3.168295 10.355980 6.710116 16 C 4.722621 6.413077 1.300666 8.886851 5.981886 17 C 6.063000 8.056245 2.307917 7.753812 7.380603 18 C 5.262742 7.371953 1.381134 6.861521 6.567236 19 C 8.257922 10.411289 6.490062 1.157518 9.128553 20 C 5.646148 7.875329 2.466388 5.387253 6.872064 21 C 6.556774 8.807341 3.730867 4.830888 7.746933 22 C 7.279040 9.533158 4.876362 3.507831 8.363896 23 C 7.197602 9.411578 5.083731 2.596176 8.185872 24 C 6.375796 8.542292 4.250995 3.510536 7.358292 25 C 5.544807 7.731806 2.869672 4.834194 6.657066 26 C 3.988890 4.265092 4.440780 11.390514 4.584005 27 C 4.333683 4.299248 5.228580 11.614013 4.653600 28 C 5.404171 4.840016 6.577387 12.945488 5.479045 29 C 6.098793 5.321199 7.231380 14.002399 6.168813 30 C 5.859203 5.289529 6.687664 13.825568 6.115616 31 C 4.871769 4.781378 5.350087 12.581142 5.372557 32 H 2.098721 2.151035 6.354857 9.693603 1.080432 33 H 3.230820 2.148826 6.125849 12.279284 3.148068 34 H 3.145727 4.894214 2.016429 8.195076 4.254635 35 H 5.106456 6.114418 3.321549 10.946516 6.145304 36 H 6.938841 8.957025 3.349986 7.703599 8.245754 37 H 6.922235 9.127518 4.066648 5.637191 8.139947 38 H 8.110615 10.349069 5.836238 3.483979 9.167655 39 H 6.634319 8.688153 4.894492 3.489082 7.492617 40 H 5.128669 7.204174 2.519699 5.651247 6.210556 41 H 4.121983 4.353686 4.999506 10.842391 4.442587 42 H 7.036554 6.029471 8.306979 15.014304 6.979270 43 H 6.656180 5.978979 7.432209 14.713274 6.893945 44 H 3.259954 3.978600 4.038748 10.910564 4.128325 45 H 2.506883 4.192597 2.724890 9.139363 3.744307 46 H 5.565108 6.844484 2.972863 9.620355 6.558388 47 H 6.612050 7.847646 3.467789 10.532204 7.686550 48 H 6.028860 6.828327 4.173132 11.315535 6.889997 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332640 1.550278 0.000000 14 C 4.757848 2.549512 1.560284 0.000000 15 C 5.823323 3.914571 2.549921 1.534528 0.000000 16 C 5.431439 2.956394 2.519685 1.506435 2.483362 17 C 7.213090 4.762429 4.813724 3.913962 4.678809 18 C 6.666191 4.352938 4.273118 3.670949 4.347264 19 C 10.383264 8.933403 8.947520 8.927208 9.260078 20 C 7.384675 5.330347 5.292964 4.938430 5.479209 21 C 8.371010 6.359996 6.527516 6.144265 6.769316 22 C 9.253998 7.440815 7.598714 7.344159 7.883439 23 C 9.254766 7.635161 7.637336 7.540663 7.923032 24 C 8.372355 6.804355 6.617721 6.603146 6.862511 25 C 7.391593 5.607077 5.360121 5.240019 5.551730 26 C 3.205165 2.505046 1.524031 2.531403 3.009771 27 C 3.568175 3.563117 2.535887 3.625759 3.681614 28 C 4.203041 4.693193 3.806574 4.771998 4.693532 29 C 4.523693 5.048761 4.346820 5.122780 5.147420 30 C 4.237496 4.365209 3.842853 4.415301 4.688989 31 C 3.584149 3.090219 2.554047 3.111837 3.649190 32 H 3.129567 4.454426 5.178358 6.606809 7.553488 33 H 1.081597 2.861584 3.525870 4.817420 5.837189 34 H 4.281833 2.622210 1.931532 2.536926 3.106743 35 H 4.895388 2.768311 2.165949 1.093334 2.160867 36 H 8.138482 5.720379 5.872020 4.950008 5.679391 37 H 8.606631 6.502853 6.806560 6.303111 7.046352 38 H 10.092316 8.299541 8.558218 8.276059 8.865651 39 H 8.626562 7.271486 6.969337 7.084828 7.205669 40 H 6.838656 5.127641 4.648708 4.614749 4.772566 41 H 3.859473 3.810866 2.736482 3.877216 3.825183 42 H 5.346911 6.093336 5.429672 6.175237 6.117883 43 H 4.902179 5.042142 4.687620 5.084946 5.405941 44 H 2.748662 1.091606 2.187454 2.818659 4.240883 45 H 3.314489 1.091668 2.179275 2.761071 4.184082 46 H 5.981087 4.192754 2.765393 2.163005 1.091741 47 H 6.787352 4.713555 3.502546 2.171211 1.092239 48 H 5.787572 4.240500 2.809421 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026317 2.502250 3.721979 1.400483 22 C 5.972772 4.403667 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791084 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486619 3.724069 1.399826 26 C 3.861388 6.237275 5.764051 10.336344 6.786024 27 C 4.890335 7.259068 6.597024 10.623132 7.434017 28 C 6.140720 8.543344 7.946924 11.972647 8.815743 29 C 6.575367 8.973373 8.566076 12.990126 9.583935 30 C 5.852804 8.173549 7.947323 12.764368 9.096515 31 C 4.503734 6.807736 6.584548 11.501011 7.754051 32 H 6.771837 7.996023 7.091450 8.940671 7.186810 33 H 5.693869 7.604697 7.196171 11.288433 8.065644 34 H 2.522479 4.278923 3.262422 7.142185 3.856182 35 H 2.120273 4.255643 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737934 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184731 5.877933 4.636271 2.673106 3.405342 40 H 3.772837 4.023319 2.683260 4.600321 2.149140 41 H 4.929959 7.191079 6.352621 9.895155 7.004760 42 H 7.641058 10.040351 9.644634 14.016548 10.657952 43 H 6.484418 8.709551 8.627263 13.634102 9.850250 44 H 3.351610 5.078117 4.946095 9.820979 6.065577 45 H 2.564232 3.917479 3.498410 8.054292 4.423335 46 H 2.756049 4.794573 4.179194 8.561122 5.074723 47 H 2.696658 4.495607 4.398065 9.428303 5.583282 48 H 3.437404 5.712062 5.401929 10.235701 6.524958 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043167 9.094185 9.062679 7.972173 6.755454 27 C 8.751706 9.673146 9.446126 8.242701 7.147603 28 C 10.133503 11.059485 10.815940 9.594840 8.519472 29 C 10.860039 11.885012 11.770820 10.608546 9.453285 30 C 10.304275 11.426030 11.472662 10.406415 9.166392 31 C 8.939916 10.082322 10.183425 9.165262 7.896518 32 H 7.977272 8.427356 8.140711 7.360324 6.849361 33 H 9.077001 10.046671 10.108092 9.211296 8.148986 34 H 5.175501 6.058437 5.889977 4.774795 3.598498 35 H 6.796185 8.068379 8.396180 7.547220 6.170878 36 H 2.926056 4.245387 5.259626 5.274995 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083824 41 H 8.344026 9.150904 8.790033 7.531570 6.537527 42 H 11.939719 12.955286 12.815454 11.634102 10.498747 43 H 11.007177 12.180935 12.313808 11.297207 10.025318 44 H 7.008918 8.169833 8.492941 7.736984 6.502711 45 H 5.355594 6.449346 6.740521 6.029423 4.845730 46 H 6.432141 7.417512 7.287129 6.130117 4.898576 47 H 6.784374 7.936850 8.077428 7.109350 5.797408 48 H 7.829522 8.930544 8.921494 7.809976 6.527737 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555772 5.486432 6.282384 7.062420 7.116601 33 H 3.026013 3.484117 3.852056 3.854829 3.435915 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739867 4.020298 4.968308 5.018289 4.062169 36 H 7.288115 8.332778 9.610362 10.006598 9.160156 37 H 8.325706 9.172540 10.535571 11.145385 10.466061 38 H 10.066713 10.690405 12.076602 12.870376 12.364811 39 H 8.213271 8.302448 9.607609 10.716225 10.653835 40 H 5.948209 6.225141 7.577969 8.564186 8.370333 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973916 4.898678 4.949038 4.018685 45 H 3.456499 4.470857 5.686997 6.109057 5.412055 46 H 3.350391 3.701917 4.812317 5.528501 5.299692 47 H 4.010668 4.736860 5.666154 6.000051 5.444442 48 H 2.669736 3.181407 3.947203 4.292490 3.923308 31 32 33 34 35 31 C 0.000000 32 H 6.411542 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.881003 4.865394 0.000000 35 H 2.792149 7.124608 4.746483 3.537610 0.000000 36 H 7.798894 8.815382 8.533859 5.318134 5.198804 37 H 9.084053 8.440423 9.244491 5.702680 6.800873 38 H 11.008032 9.191810 10.887738 7.081060 8.937801 39 H 9.484272 7.399848 9.493938 5.053149 8.091922 40 H 7.156006 6.464175 7.559687 2.810581 5.629114 41 H 3.371464 5.128756 4.055768 3.180202 4.515092 42 H 3.388367 7.825363 4.616161 6.935453 6.025883 43 H 2.133801 7.914551 3.969324 6.558044 4.529360 44 H 2.787700 5.163009 2.714193 3.617898 2.592940 45 H 4.094693 4.590169 3.807011 2.510075 3.091212 46 H 4.293671 7.291124 6.156101 2.657920 3.062330 47 H 4.447387 8.528202 6.766037 3.934001 2.517890 48 H 3.119807 7.773038 5.643908 3.751439 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309966 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289124 4.958116 4.298251 0.000000 40 H 4.746978 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877827 10.191182 7.486485 5.567684 42 H 11.068920 12.228521 13.944784 11.703252 9.590499 43 H 9.643820 11.082721 13.086143 11.599305 9.274008 44 H 5.966021 7.004345 8.971556 8.267235 6.075391 45 H 4.825010 5.459932 7.269931 6.604367 4.538193 46 H 5.807183 6.867853 8.445882 6.358149 4.011366 47 H 5.388573 6.974379 8.872162 7.525492 5.128720 48 H 6.710512 8.108407 9.923099 8.076578 5.683631 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466633 5.945761 4.491572 0.000000 45 H 4.550928 7.164020 6.059297 1.779292 0.000000 46 H 3.530797 6.493086 6.136199 4.755737 4.369453 47 H 4.902377 6.922400 6.029074 4.927148 4.844577 48 H 3.520062 5.196620 4.635334 4.446883 4.747881 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1213946056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000049 -0.000009 0.000004 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1670. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 2985 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1670. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2196 1114. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000059 -0.000004289 -0.000002139 2 9 -0.000001211 -0.000001817 -0.000000560 3 9 0.000002033 0.000004346 0.000001492 4 8 0.000000726 0.000001350 0.000000470 5 7 -0.000002925 0.000000989 0.000001544 6 7 -0.000003078 0.000002209 0.000001969 7 7 -0.000003738 0.000003146 0.000002865 8 7 0.000000630 -0.000001398 -0.000001120 9 7 0.000001196 0.000001562 0.000000378 10 6 -0.000003753 0.000003274 0.000002754 11 6 -0.000003661 0.000001699 0.000001966 12 6 -0.000002048 -0.000000463 0.000000413 13 6 -0.000000099 0.000000172 -0.000000031 14 6 0.000000949 -0.000001530 -0.000000925 15 6 0.000002954 -0.000001171 -0.000001465 16 6 0.000000741 -0.000002212 -0.000001236 17 6 -0.000000045 -0.000003828 -0.000001826 18 6 0.000000439 -0.000002274 -0.000001290 19 6 0.000001038 0.000000936 0.000000063 20 6 0.000000601 -0.000001463 -0.000000848 21 6 -0.000000200 -0.000002259 -0.000001002 22 6 0.000000084 -0.000001524 -0.000000723 23 6 0.000000887 0.000000128 -0.000000163 24 6 0.000001662 0.000000915 -0.000000004 25 6 0.000001543 0.000000156 -0.000000430 26 6 0.000000275 0.000000607 0.000000203 27 6 0.000000966 0.000002278 0.000000811 28 6 0.000001100 0.000002827 0.000001115 29 6 0.000000644 0.000001846 0.000000698 30 6 -0.000000238 0.000000287 0.000000184 31 6 -0.000000273 -0.000000364 0.000000037 32 1 -0.000004113 0.000004219 0.000003323 33 1 -0.000003534 0.000001345 0.000001651 34 1 0.000000677 0.000000803 0.000000121 35 1 0.000000314 -0.000002553 -0.000001318 36 1 -0.000000261 -0.000004865 -0.000002284 37 1 -0.000000914 -0.000003444 -0.000001437 38 1 -0.000000593 -0.000002083 -0.000000869 39 1 0.000002336 0.000002168 0.000000330 40 1 0.000002051 0.000000780 -0.000000263 41 1 0.000001501 0.000003058 0.000001003 42 1 0.000000726 0.000002365 0.000000922 43 1 -0.000000751 -0.000000526 -0.000000056 44 1 -0.000002544 -0.000001266 0.000000234 45 1 -0.000002196 -0.000000868 0.000000168 46 1 0.000003425 -0.000000196 -0.000001175 47 1 0.000003501 -0.000002286 -0.000002215 48 1 0.000003120 -0.000000786 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004865 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000050 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= 1.46D-11 DEPred=-1.56D-11 R=-9.33D-01 Trust test=-9.33D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-5.97590880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Quartic linear search produced a step of -0.66050. Iteration 1 RMS(Cart)= 0.00001710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 -0.00000 0.00000 -0.00000 3.24618 R3 2.56010 0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 -0.00000 0.00000 0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 0.00000 2.54709 R8 2.54505 0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 -0.00000 0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 -0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 0.00000 2.58296 R30 2.04032 0.00000 -0.00000 0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 -0.00000 0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 0.00000 2.62908 R49 2.04710 0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61642 0.00000 -0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 -0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 0.00000 -0.00000 1.91388 A4 2.10639 0.00000 -0.00000 0.00000 -0.00000 2.10638 A5 2.26040 0.00000 0.00000 -0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 0.00000 1.78654 A8 1.95550 0.00000 -0.00000 0.00000 -0.00000 1.95550 A9 2.00828 0.00000 -0.00000 0.00000 -0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 0.00000 -0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 -0.00000 0.00000 1.90658 A17 1.85650 -0.00000 -0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91876 0.00000 -0.00000 0.00000 -0.00000 1.91875 A20 1.90534 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D82 0.00449 0.00000 -0.00000 -0.00000 -0.00000 0.00449 D83 0.00927 0.00000 -0.00000 0.00000 -0.00000 0.00927 D84 -3.13925 0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D85 0.00699 0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13873 0.00000 0.00000 -0.00000 0.00000 3.13873 D87 -3.11452 -0.00000 -0.00000 -0.00000 -0.00000 -3.11452 D88 0.01723 -0.00000 -0.00000 0.00000 -0.00000 0.01723 D89 3.14015 0.00000 -0.00000 0.00000 0.00000 3.14015 D90 0.00214 0.00000 -0.00000 0.00000 -0.00000 0.00214 D91 0.00833 0.00000 -0.00000 0.00000 -0.00000 0.00833 D92 -3.12969 -0.00000 -0.00000 -0.00000 -0.00000 -3.12969 D93 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D94 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D95 -0.00546 -0.00000 -0.00000 0.00000 0.00000 -0.00546 D96 3.13890 -0.00000 -0.00000 0.00000 0.00000 3.13890 D97 -0.00031 0.00000 0.00000 -0.00000 0.00000 -0.00031 D98 -3.13493 0.00000 -0.00000 0.00000 -0.00000 -3.13493 D99 3.13849 -0.00000 0.00000 -0.00000 0.00000 3.13849 D100 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D101 -3.10764 -0.00000 0.00000 -0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 -0.00000 0.00000 0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 -0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 0.00000 -0.00000 0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 0.00000 -0.00000 0.00000 -0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 -0.00000 0.00000 -0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 -0.00000 0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 -0.00000 0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 -0.00000 0.00000 -0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 0.00000 -3.13904 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 0.000017 0.000004 NO Predicted change in Energy=-2.682957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963340 7.934022 6.651649 2 9 0 -2.033490 10.791882 2.892927 3 9 0 2.330441 9.570814 -0.073269 4 8 0 1.107542 8.410848 4.416132 5 7 0 1.139976 11.152637 5.064390 6 7 0 2.168724 10.875942 5.890134 7 7 0 2.738525 12.508543 4.434595 8 7 0 -0.478881 7.355814 6.488332 9 7 0 3.707005 4.241646 12.056702 10 6 0 3.100268 11.713542 5.476477 11 6 0 1.500074 12.121396 4.200871 12 6 0 -0.086710 10.387092 5.130325 13 6 0 -0.047051 9.169794 4.171171 14 6 0 -1.327769 8.298336 4.357739 15 6 0 -1.293597 7.068913 3.440065 16 6 0 -1.457883 7.852552 5.790810 17 6 0 -2.195265 7.250157 8.027599 18 6 0 -0.874471 7.014127 7.766726 19 6 0 2.936078 4.713970 11.333909 20 6 0 0.108864 6.431825 8.698280 21 6 0 -0.140705 6.388288 10.075658 22 6 0 0.780887 5.823532 10.942995 23 6 0 1.975858 5.299539 10.436788 24 6 0 2.241279 5.346966 9.064416 25 6 0 1.310562 5.910783 8.204368 26 6 0 0.048635 9.668731 2.734307 27 6 0 1.163740 9.371495 1.952156 28 6 0 1.248241 9.869668 0.660843 29 6 0 0.260977 10.664933 0.101217 30 6 0 -0.856147 10.968305 0.872953 31 6 0 -0.940073 10.468417 2.161383 32 1 0 4.072561 11.757396 5.945581 33 1 0 0.833773 12.504625 3.439930 34 1 0 1.010897 8.011567 5.298147 35 1 0 -2.196967 8.913806 4.110615 36 1 0 -2.752085 7.042128 8.928936 37 1 0 -1.053374 6.815284 10.477748 38 1 0 0.587744 5.792797 12.009291 39 1 0 3.170500 4.941041 8.680802 40 1 0 1.505593 5.945994 7.138818 41 1 0 1.961105 8.762112 2.357489 42 1 0 0.371489 11.034054 -0.911220 43 1 0 -1.661413 11.585850 0.492816 44 1 0 -0.929927 11.037480 4.890362 45 1 0 -0.180570 10.044687 6.162646 46 1 0 -0.400347 6.477150 3.649391 47 1 0 -2.176660 6.447442 3.604260 48 1 0 -1.273974 7.375084 2.391701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812482 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668723 4.225583 4.795385 0.000000 5 N 5.451246 3.862160 5.505897 2.817569 0.000000 6 N 5.964300 5.162259 6.106692 3.061940 1.347864 7 N 7.638903 5.300546 5.396074 4.410391 2.188717 8 N 2.556078 5.210597 7.473494 2.814933 4.366254 9 N 9.345680 12.642534 13.320329 9.083929 10.160899 10 C 7.241074 5.820624 5.998633 4.000385 2.080186 11 C 6.592608 3.995547 5.046112 3.737456 1.346784 12 C 4.075166 2.993285 5.795370 2.416991 1.447469 13 C 4.023015 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438608 3.838770 15 C 3.721657 3.835010 5.633531 2.918727 5.023695 16 C 1.736111 4.167579 7.189663 2.963586 4.262291 17 C 1.717803 6.239779 9.565120 5.029754 5.927376 18 C 2.540270 6.274446 8.847238 4.135902 5.337404 19 C 8.191180 11.527697 12.412874 8.053949 9.164567 20 C 3.985440 7.569803 9.577512 4.821896 6.046025 21 C 4.698978 8.635156 10.919513 6.138331 7.032210 22 C 6.073635 9.869590 11.738880 7.028573 7.942688 23 C 6.757474 10.156306 11.350367 6.832461 7.988750 24 C 6.293041 9.274052 10.067081 5.681486 7.135748 25 C 4.977014 7.951052 9.107977 4.543377 6.112741 26 C 5.237058 2.371049 3.619214 2.352039 2.970234 27 C 6.417504 3.622820 2.345904 2.645218 3.585949 28 C 7.574555 4.074608 1.341414 4.031147 4.587914 29 C 7.795015 3.615845 2.347386 4.941261 5.063949 30 C 6.858605 2.344686 3.605920 4.790696 4.646141 31 C 5.538886 1.354749 4.061480 3.675623 3.636235 32 H 8.038695 6.894546 6.636465 4.725455 3.121263 33 H 6.754526 3.384361 4.815582 4.217455 2.135533 34 H 4.199111 4.773209 5.746700 0.972994 3.152400 35 H 2.829162 2.244250 6.199514 3.356499 4.130041 36 H 2.454820 7.142160 10.642651 6.093892 6.854134 37 H 4.420246 8.619946 11.417841 6.630126 7.275154 38 H 6.774907 10.722398 12.778837 8.048630 8.790023 39 H 7.120350 9.737215 9.938523 5.872203 7.468962 40 H 4.915379 7.350873 8.113809 3.694181 5.616588 41 H 6.586023 4.512588 2.588241 2.256095 3.703535 42 H 8.827699 4.507116 2.584710 5.983616 6.025989 43 H 7.277506 2.555261 4.507296 5.756748 5.379102 44 H 4.107109 2.295194 6.117086 3.357881 2.080396 45 H 3.526732 3.831798 6.739167 2.716426 2.043909 46 H 4.207727 4.675073 5.557531 2.569204 5.122011 47 H 3.480714 4.404618 6.602547 3.911532 5.938932 48 H 4.616658 3.535902 4.887649 3.292833 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445105 6.412500 0.000000 9 N 9.187315 11.286100 7.630624 0.000000 10 C 1.319265 1.359559 5.729220 9.974805 0.000000 11 C 2.202693 1.318435 5.644423 11.343504 2.086656 12 C 2.429664 3.600910 3.344642 10.006672 3.469312 13 C 3.282595 4.356153 2.974263 10.028020 4.252070 14 C 4.606273 5.853759 2.479594 10.053841 5.702870 15 C 5.699472 6.843732 3.168282 10.355960 6.710112 16 C 4.722609 6.413066 1.300666 8.886851 5.981872 17 C 6.062959 8.056214 2.307917 7.753813 7.380563 18 C 5.262723 7.371937 1.381134 6.861522 6.567214 19 C 8.257931 10.411289 6.490062 1.157518 9.128554 20 C 5.646139 7.875318 2.466388 5.387253 6.872049 21 C 6.556761 8.807332 3.730869 4.830888 7.746917 22 C 7.279034 9.533152 4.876363 3.507831 8.363885 23 C 7.197607 9.411575 5.083731 2.596176 8.185868 24 C 6.375806 8.542288 4.250994 3.510536 7.358292 25 C 5.544811 7.731798 2.869669 4.834194 6.657061 26 C 3.988907 4.265093 4.440784 11.390521 4.584017 27 C 4.333708 4.299246 5.228582 11.614018 4.653618 28 C 5.404198 4.840022 6.577388 12.945491 5.479070 29 C 6.098818 5.321213 7.231383 14.002405 6.168839 30 C 5.859222 5.289546 6.687668 13.825575 6.115638 31 C 4.871784 4.781390 5.350092 12.581150 5.372573 32 H 2.098721 2.151035 6.354850 9.693602 1.080432 33 H 3.230820 2.148826 6.125853 12.279293 3.148068 34 H 3.145736 4.894202 2.016430 8.195082 4.254632 35 H 5.106459 6.114424 3.321551 10.946518 6.145307 36 H 6.938790 8.956986 3.349986 7.703601 8.245704 37 H 6.922215 9.127508 4.066652 5.637191 8.139926 38 H 8.110607 10.349064 5.836240 3.483979 9.167643 39 H 6.634337 8.688151 4.894490 3.489082 7.492624 40 H 5.128678 7.204165 2.519694 5.651248 6.210554 41 H 4.122009 4.353676 4.999507 10.842394 4.442602 42 H 7.036580 6.029487 8.306982 15.014309 6.979298 43 H 6.656197 5.979000 7.432214 14.713283 6.893968 44 H 3.259951 3.978605 4.038764 10.910588 4.128325 45 H 2.506877 4.192597 2.724903 9.139388 3.744304 46 H 5.565108 6.844470 2.972845 9.620328 6.558381 47 H 6.612049 7.847640 3.467775 10.532180 7.686546 48 H 6.028865 6.828321 4.173120 11.315513 6.889997 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332631 1.550278 0.000000 14 C 4.757845 2.549512 1.560284 0.000000 15 C 5.823316 3.914571 2.549921 1.534528 0.000000 16 C 5.431431 2.956391 2.519684 1.506435 2.483362 17 C 7.213067 4.762411 4.813717 3.913962 4.678817 18 C 6.666182 4.352938 4.273118 3.670948 4.347259 19 C 10.383270 8.933421 8.947527 8.927207 9.260059 20 C 7.384671 5.330355 5.292968 4.938428 5.479198 21 C 8.371010 6.360005 6.527520 6.144266 6.769307 22 C 9.254001 7.440828 7.598720 7.344159 7.883427 23 C 9.254770 7.635178 7.637343 7.540662 7.923015 24 C 8.372356 6.804371 6.617727 6.603143 6.862491 25 C 7.391591 5.607089 5.360126 5.240015 5.551712 26 C 3.205160 2.505047 1.524031 2.531403 3.009773 27 C 3.568164 3.563119 2.535887 3.625758 3.681612 28 C 4.203034 4.693196 3.806573 4.771996 4.693531 29 C 4.523694 5.048763 4.346820 5.122780 5.147423 30 C 4.237504 4.365210 3.842853 4.415302 4.688995 31 C 3.584155 3.090219 2.554047 3.111838 3.649196 32 H 3.129568 4.454426 5.178360 6.606806 7.553485 33 H 1.081597 2.861585 3.525856 4.817416 5.837180 34 H 4.281822 2.622216 1.931533 2.536920 3.106728 35 H 4.895395 2.768314 2.165949 1.093334 2.160867 36 H 8.138453 5.720354 5.872011 4.950008 5.679403 37 H 8.606632 6.502860 6.806565 6.303114 7.046348 38 H 10.092321 8.299555 8.558225 8.276060 8.865639 39 H 8.626563 7.271504 6.969344 7.084823 7.205646 40 H 6.838651 5.127652 4.648712 4.614743 4.772546 41 H 3.859455 3.810869 2.736482 3.877213 3.825177 42 H 5.346914 6.093338 5.429672 6.175238 6.117886 43 H 4.902192 5.042142 4.687620 5.084948 5.405948 44 H 2.748669 1.091605 2.187455 2.818665 4.240889 45 H 3.314491 1.091668 2.179275 2.761067 4.184078 46 H 5.981074 4.192753 2.765395 2.163005 1.091741 47 H 6.787347 4.713555 3.502546 2.171211 1.092239 48 H 5.787566 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229740 0.000000 21 C 4.715819 3.026315 2.502251 3.721979 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538796 4.937616 3.764482 2.456426 2.420365 25 C 4.154518 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237269 5.764051 10.336350 6.786027 27 C 4.890334 7.259063 6.597023 10.623136 7.434018 28 C 6.140718 8.543340 7.946923 11.972650 8.815744 29 C 6.575366 8.973369 8.566076 12.990131 9.583936 30 C 5.852804 8.173543 7.947324 12.764375 9.096518 31 C 4.503733 6.807730 6.584549 11.501019 7.754055 32 H 6.771821 7.995976 7.091424 8.940667 7.186790 33 H 5.693866 7.604683 7.196167 11.288441 8.065645 34 H 2.522475 4.278916 3.262419 7.142191 3.856184 35 H 2.120273 4.255642 4.327230 9.806261 5.702960 36 H 3.489926 1.079692 2.208382 6.599956 2.934400 37 H 4.817358 2.737930 2.724185 4.589582 2.159709 38 H 6.862703 5.071776 4.650708 2.671082 3.405947 39 H 6.184730 5.877936 4.636271 2.673106 3.405342 40 H 3.772835 4.023322 2.683259 4.600322 2.149140 41 H 4.929957 7.191075 6.352620 9.895157 7.004760 42 H 7.641058 10.040347 9.644634 14.016553 10.657954 43 H 6.484418 8.709545 8.627264 13.634110 9.850254 44 H 3.351613 5.078104 4.946100 9.821001 6.065590 45 H 2.564224 3.917453 3.498408 8.054315 4.423345 46 H 2.756047 4.794578 4.179185 8.561096 5.074706 47 H 2.696660 4.495623 4.398062 9.428281 5.583270 48 H 3.437404 5.712069 5.401924 10.235681 6.524946 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043171 9.094190 9.062684 7.972177 6.755457 27 C 8.751708 9.673149 9.446129 8.242704 7.147604 28 C 10.133505 11.059488 10.815943 9.594842 8.519473 29 C 10.860043 11.885016 11.770825 10.608548 9.453287 30 C 10.304280 11.426036 11.472668 10.406419 9.166395 31 C 8.939921 10.082329 10.183432 9.165267 7.896522 32 H 7.977247 8.427336 8.140702 7.360321 6.849353 33 H 9.077008 10.046680 10.108098 9.211297 8.148984 34 H 5.175503 6.058441 5.889982 4.774800 3.598502 35 H 6.796190 8.068383 8.396182 7.547219 6.170877 36 H 2.926053 4.245385 5.259628 5.274999 4.279024 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344027 9.150905 8.790034 7.531572 6.537528 42 H 11.939723 12.955290 12.815458 11.634105 10.498748 43 H 11.007183 12.180943 12.313815 11.297212 10.025321 44 H 7.008934 8.169852 8.492962 7.737003 6.502726 45 H 5.355605 6.449362 6.740542 6.029444 4.845747 46 H 6.432125 7.417492 7.287104 6.130090 4.898551 47 H 6.784365 7.936836 8.077409 7.109327 5.797389 48 H 7.829513 8.930532 8.921476 7.809955 6.527719 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555788 5.486456 6.282416 7.062452 7.116627 33 H 3.025994 3.484085 3.852026 3.854811 3.435910 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020296 4.968305 5.018288 4.062169 36 H 7.288107 8.332773 9.610356 10.006592 9.160148 37 H 8.325711 9.172542 10.535573 11.145390 10.466067 38 H 10.066719 10.690408 12.076606 12.870381 12.364818 39 H 8.213275 8.302451 9.607610 10.716228 10.653839 40 H 5.948211 6.225142 7.577968 8.564186 8.370334 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734892 3.973916 4.898677 4.949036 4.018682 45 H 3.456499 4.470860 5.687000 6.109058 5.412054 46 H 3.350396 3.701920 4.812321 5.528509 5.299701 47 H 4.010668 4.736856 5.666152 6.000051 5.444446 48 H 2.669736 3.181400 3.947199 4.292493 3.923316 31 32 33 34 35 31 C 0.000000 32 H 6.411561 0.000000 33 H 2.987868 4.162497 0.000000 34 H 4.436404 4.881002 4.865378 0.000000 35 H 2.792150 7.124610 4.746492 3.537606 0.000000 36 H 7.798886 8.815325 8.533841 5.318127 5.198803 37 H 9.084060 8.440392 9.244501 5.702681 6.800881 38 H 11.008040 9.191788 10.887751 7.081063 8.937807 39 H 9.484277 7.399854 9.493936 5.053154 8.091920 40 H 7.156008 6.464172 7.559679 2.810585 5.629109 41 H 3.371464 5.128778 4.055732 3.180202 4.515089 42 H 3.388367 7.825399 4.616144 6.935453 6.025881 43 H 2.133801 7.914577 3.969330 6.558044 4.529361 44 H 2.787698 5.163008 2.714205 3.617904 2.592949 45 H 4.094691 4.590165 3.807016 2.510085 3.091210 46 H 4.293680 7.291117 6.156085 2.657902 3.062331 47 H 4.447391 8.528197 6.766031 3.933988 2.517889 48 H 3.119815 7.773040 5.643897 3.751423 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309956 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289130 4.958116 4.298251 0.000000 40 H 4.746984 4.295629 4.958571 2.481846 0.000000 41 H 8.267794 8.877828 10.191184 7.486487 5.567685 42 H 11.068914 12.228526 13.944789 11.703254 9.590498 43 H 9.643812 11.082729 13.086152 11.599309 9.274009 44 H 5.966001 7.004360 8.971576 8.267255 6.075404 45 H 4.824977 5.459939 7.269947 6.604391 4.538208 46 H 5.807192 6.867841 8.445863 6.358119 4.011339 47 H 5.388594 6.974375 8.872149 7.525466 5.128697 48 H 6.710523 8.108403 9.923088 8.076553 5.683609 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945759 4.491570 0.000000 45 H 4.550933 7.164021 6.059295 1.779292 0.000000 46 H 3.530796 6.493094 6.136210 4.755742 4.369448 47 H 4.902370 6.922401 6.029080 4.927155 4.844573 48 H 3.520050 5.196623 4.635345 4.446889 4.747877 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722977 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216749287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000038 0.000007 -0.000004 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. B after Tr= -0.000035 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2985 2518. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1358 254. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000065 -0.000004339 -0.000002126 2 9 -0.000001146 -0.000001858 -0.000000543 3 9 0.000001967 0.000004352 0.000001543 4 8 0.000000735 0.000001253 0.000000401 5 7 -0.000002648 0.000001156 0.000001328 6 7 -0.000003031 0.000001856 0.000001928 7 7 -0.000004273 0.000003212 0.000002784 8 7 0.000000891 -0.000001344 -0.000000787 9 7 0.000001239 0.000001549 0.000000422 10 6 -0.000003784 0.000003223 0.000002753 11 6 -0.000003465 0.000001954 0.000002015 12 6 -0.000002006 -0.000000300 0.000000439 13 6 0.000000049 -0.000000127 0.000000057 14 6 0.000000845 -0.000001542 -0.000001107 15 6 0.000002843 -0.000001169 -0.000001475 16 6 0.000000563 -0.000002161 -0.000001293 17 6 0.000000020 -0.000003904 -0.000001979 18 6 0.000000423 -0.000002245 -0.000001252 19 6 0.000001051 0.000000933 0.000000083 20 6 0.000000549 -0.000001445 -0.000000889 21 6 -0.000000164 -0.000002215 -0.000001020 22 6 -0.000000042 -0.000001459 -0.000000701 23 6 0.000000907 0.000000119 -0.000000239 24 6 0.000001665 0.000000923 -0.000000099 25 6 0.000001524 0.000000105 -0.000000384 26 6 0.000000178 0.000000711 0.000000261 27 6 0.000001070 0.000002238 0.000000782 28 6 0.000001260 0.000002802 0.000000988 29 6 0.000000521 0.000001891 0.000000746 30 6 -0.000000221 0.000000278 0.000000219 31 6 -0.000000427 -0.000000275 -0.000000065 32 1 -0.000004052 0.000004203 0.000003352 33 1 -0.000003479 0.000001301 0.000001794 34 1 0.000000687 0.000000882 0.000000201 35 1 0.000000320 -0.000002473 -0.000001323 36 1 -0.000000256 -0.000004896 -0.000002335 37 1 -0.000000877 -0.000003458 -0.000001423 38 1 -0.000000580 -0.000002080 -0.000000837 39 1 0.000002348 0.000002155 0.000000337 40 1 0.000002059 0.000000761 -0.000000261 41 1 0.000001523 0.000003023 0.000001033 42 1 0.000000743 0.000002363 0.000000933 43 1 -0.000000705 -0.000000544 -0.000000027 44 1 -0.000002662 -0.000001288 0.000000178 45 1 -0.000002224 -0.000000884 0.000000310 46 1 0.000003479 -0.000000217 -0.000001161 47 1 0.000003530 -0.000002253 -0.000002201 48 1 0.000003118 -0.000000765 -0.000001358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004896 RMS 0.000001852 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 0.000000035 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= -4.09D-12 DEPred=-2.68D-11 R= 1.53D-01 Trust test= 1.53D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.25711033D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10638 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 -0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 -0.00000 0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12474 A78 2.07846 0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 -0.00000 0.00000 0.00000 0.00000 2.12511 A80 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 -0.00000 0.00000 0.00000 0.00000 2.07971 A82 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 -0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D2 3.12150 0.00000 0.00000 -0.00000 -0.00000 3.12150 D3 0.00742 -0.00000 0.00000 0.00000 0.00000 0.00742 D4 -3.11002 -0.00000 0.00000 0.00000 0.00000 -3.11002 D5 1.18028 -0.00000 0.00000 -0.00001 -0.00001 1.18027 D6 -0.94344 0.00000 0.00000 -0.00001 -0.00001 -0.94345 D7 -3.03977 -0.00000 0.00000 -0.00001 -0.00001 -3.03978 D8 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D9 3.08009 0.00000 0.00000 0.00000 0.00000 3.08010 D10 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 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D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000015 0.000004 NO Predicted change in Energy=-9.031481D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963347 7.933996 6.651638 2 9 0 -2.033483 10.791889 2.892937 3 9 0 2.330438 9.570820 -0.073271 4 8 0 1.107541 8.410835 4.416125 5 7 0 1.139985 11.152628 5.064387 6 7 0 2.168746 10.875922 5.890111 7 7 0 2.738519 12.508551 4.434592 8 7 0 -0.478881 7.355813 6.488332 9 7 0 3.707006 4.241672 12.056716 10 6 0 3.100281 11.713533 5.476454 11 6 0 1.500065 12.121404 4.200881 12 6 0 -0.086700 10.387080 5.130330 13 6 0 -0.047048 9.169787 4.171170 14 6 0 -1.327770 8.298334 4.357737 15 6 0 -1.293605 7.068915 3.440058 16 6 0 -1.457885 7.852545 5.790807 17 6 0 -2.195272 7.250135 8.027589 18 6 0 -0.874475 7.014119 7.766722 19 6 0 2.936077 4.713989 11.333920 20 6 0 0.108862 6.431824 8.698280 21 6 0 -0.140708 6.388294 10.075659 22 6 0 0.780884 5.823545 10.942999 23 6 0 1.975857 5.299551 10.436796 24 6 0 2.241279 5.346971 9.064423 25 6 0 1.310561 5.910781 8.204372 26 6 0 0.048637 9.668730 2.734309 27 6 0 1.163740 9.371496 1.952154 28 6 0 1.248240 9.869674 0.660844 29 6 0 0.260978 10.664944 0.101223 30 6 0 -0.856144 10.968316 0.872962 31 6 0 -0.940069 10.468423 2.161391 32 1 0 4.072580 11.757381 5.945543 33 1 0 0.833751 12.504644 3.439957 34 1 0 1.010900 8.011557 5.298142 35 1 0 -2.196966 8.913809 4.110617 36 1 0 -2.752094 7.042096 8.928923 37 1 0 -1.053378 6.815291 10.477745 38 1 0 0.587741 5.792816 12.009295 39 1 0 3.170500 4.941045 8.680812 40 1 0 1.505592 5.945987 7.138822 41 1 0 1.961104 8.762107 2.357484 42 1 0 0.371489 11.034070 -0.911212 43 1 0 -1.661408 11.585866 0.492830 44 1 0 -0.929919 11.037469 4.890376 45 1 0 -0.180553 10.044671 6.162651 46 1 0 -0.400356 6.477147 3.649379 47 1 0 -2.176669 6.447445 3.604253 48 1 0 -1.273983 7.375090 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812487 0.000000 3 F 8.713653 5.416015 0.000000 4 O 4.668728 4.225584 4.795385 0.000000 5 N 5.451264 3.862153 5.505890 2.817575 0.000000 6 N 5.964329 5.162252 6.106665 3.061935 1.347863 7 N 7.638921 5.300531 5.396074 4.410409 2.188717 8 N 2.556078 5.210592 7.473497 2.814933 4.366251 9 N 9.345680 12.642524 13.320336 9.083930 10.160885 10 C 7.241100 5.820612 5.998610 4.000391 2.080186 11 C 6.592620 3.995534 5.046125 3.737476 1.346784 12 C 4.075181 2.993286 5.795369 2.416992 1.447469 13 C 4.023021 2.865488 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885197 2.438607 3.838771 15 C 3.721647 3.835010 5.633533 2.918725 5.023696 16 C 1.736111 4.167578 7.189664 2.963587 4.262295 17 C 1.717803 6.239780 9.565123 5.029759 5.927391 18 C 2.540270 6.274443 8.847241 4.135905 5.337408 19 C 8.191179 11.527688 12.412881 8.053950 9.164555 20 C 3.985440 7.569797 9.577516 4.821898 6.046023 21 C 4.698978 8.635145 10.919515 6.138332 7.032204 22 C 6.073635 9.869579 11.738883 7.028574 7.942679 23 C 6.757474 10.156298 11.350373 6.832462 7.988740 24 C 6.293040 9.274048 10.067090 5.681487 7.135740 25 C 4.977014 7.951049 9.107986 4.543380 6.112737 26 C 5.237062 2.371049 3.619214 2.352038 2.970228 27 C 6.417507 3.622820 2.345904 2.645218 3.585943 28 C 7.574558 4.074608 1.341414 4.031146 4.587906 29 C 7.795017 3.615845 2.347386 4.941261 5.063940 30 C 6.858607 2.344686 3.605920 4.790696 4.646132 31 C 5.538889 1.354749 4.061481 3.675623 3.636227 32 H 8.038726 6.894534 6.636433 4.725458 3.121263 33 H 6.754529 3.384345 4.815617 4.217480 2.135532 34 H 4.199119 4.773209 5.746700 0.972994 3.152401 35 H 2.829163 2.244249 6.199513 3.356499 4.130039 36 H 2.454820 7.142162 10.642654 6.093897 6.854152 37 H 4.420246 8.619933 11.417841 6.630126 7.275148 38 H 6.774907 10.722385 12.778839 8.048631 8.790012 39 H 7.120350 9.737213 9.938535 5.872205 7.468954 40 H 4.915378 7.350875 8.113820 3.694184 5.616588 41 H 6.586026 4.512588 2.588241 2.256095 3.703532 42 H 8.827700 4.507116 2.584710 5.983615 6.025979 43 H 7.277508 2.555261 4.507296 5.756748 5.379093 44 H 4.107118 2.295196 6.117090 3.357882 2.080395 45 H 3.526755 3.831803 6.739164 2.716424 2.043910 46 H 4.207719 4.675073 5.557533 2.569202 5.122013 47 H 3.480697 4.404618 6.602550 3.911530 5.938933 48 H 4.616649 3.535902 4.887652 3.292832 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445105 6.412504 0.000000 9 N 9.187303 11.286100 7.630625 0.000000 10 C 1.319266 1.359560 5.729225 9.974803 0.000000 11 C 2.202693 1.318435 5.644423 11.343497 2.086656 12 C 2.429664 3.600909 3.344631 10.006652 3.469312 13 C 3.282590 4.356159 2.974259 10.028015 4.252069 14 C 4.606273 5.853762 2.479595 10.053843 5.702871 15 C 5.699468 6.843739 3.168290 10.355975 6.710113 16 C 4.722618 6.413073 1.300666 8.886851 5.981882 17 C 6.062986 8.056232 2.307917 7.753812 7.380589 18 C 5.262736 7.371947 1.381134 6.861521 6.567230 19 C 8.257922 10.411290 6.490062 1.157518 9.128554 20 C 5.646145 7.875326 2.466388 5.387253 6.872060 21 C 6.556767 8.807334 3.730867 4.830888 7.746926 22 C 7.279035 9.533153 4.876362 3.507831 8.363891 23 C 7.197601 9.411578 5.083731 2.596176 8.185872 24 C 6.375799 8.542296 4.250995 3.510536 7.358296 25 C 5.544809 7.731809 2.869671 4.834194 6.657069 26 C 3.988892 4.265091 4.440782 11.390518 4.584005 27 C 4.333686 4.299249 5.228583 11.614020 4.653603 28 C 5.404174 4.840018 6.577389 12.945495 5.479048 29 C 6.098796 5.321201 7.231383 14.002406 6.168815 30 C 5.859204 5.289529 6.687666 13.825572 6.115617 31 C 4.871770 4.781378 5.350089 12.581145 5.372557 32 H 2.098721 2.151035 6.354858 9.693605 1.080432 33 H 3.230820 2.148826 6.125850 12.279285 3.148068 34 H 3.145730 4.894215 2.016432 8.195081 4.254637 35 H 5.106459 6.114420 3.321550 10.946517 6.145306 36 H 6.938824 8.957007 3.349986 7.703599 8.245736 37 H 6.922225 9.127507 4.066649 5.637191 8.139937 38 H 8.110608 10.349062 5.836239 3.483979 9.167648 39 H 6.634326 8.688161 4.894492 3.489082 7.492625 40 H 5.128675 7.204180 2.519698 5.651248 6.210563 41 H 4.121987 4.353687 4.999509 10.842399 4.442591 42 H 7.036557 6.029472 8.306982 15.014310 6.979273 43 H 6.656181 5.978979 7.432211 14.713278 6.893946 44 H 3.259953 3.978600 4.038748 10.910562 4.128324 45 H 2.506883 4.192597 2.724890 9.139361 3.744307 46 H 5.565104 6.844481 2.972856 9.620348 6.558384 47 H 6.612048 7.847645 3.467784 10.532198 7.686547 48 H 6.028857 6.828325 4.173127 11.315529 6.889994 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332639 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823323 3.914571 2.549920 1.534528 0.000000 16 C 5.431435 2.956391 2.519684 1.506435 2.483362 17 C 7.213077 4.762417 4.813720 3.913962 4.678813 18 C 6.666185 4.352933 4.273118 3.670949 4.347263 19 C 10.383264 8.933403 8.947523 8.927208 9.260073 20 C 7.384672 5.330345 5.292965 4.938430 5.479206 21 C 8.371003 6.359991 6.527516 6.144265 6.769314 22 C 9.253994 7.440812 7.598715 7.344159 7.883437 23 C 9.254766 7.635161 7.637338 7.540663 7.923028 24 C 8.372358 6.804357 6.617725 6.603146 6.862505 25 C 7.391595 5.607078 5.360125 5.240019 5.551724 26 C 3.205165 2.505047 1.524031 2.531403 3.009774 27 C 3.568176 3.563118 2.535887 3.625758 3.681613 28 C 4.203042 4.693195 3.806573 4.771997 4.693533 29 C 4.523694 5.048762 4.346820 5.122780 5.147424 30 C 4.237496 4.365210 3.842853 4.415302 4.688996 31 C 3.584149 3.090219 2.554047 3.111838 3.649196 32 H 3.129567 4.454426 5.178357 6.606808 7.553484 33 H 1.081597 2.861584 3.525868 4.817420 5.837191 34 H 4.281834 2.622212 1.931532 2.536923 3.106734 35 H 4.895391 2.768314 2.165949 1.093334 2.160867 36 H 8.138465 5.720364 5.872015 4.950008 5.679398 37 H 8.606621 6.502845 6.806558 6.303110 7.046352 38 H 10.092309 8.299537 8.558218 8.276059 8.865649 39 H 8.626568 7.271491 6.969343 7.084828 7.205662 40 H 6.838662 5.127645 4.648713 4.614749 4.772560 41 H 3.859474 3.810868 2.736482 3.877214 3.825179 42 H 5.346912 6.093337 5.429672 6.175238 6.117887 43 H 4.902179 5.042143 4.687621 5.084948 5.405949 44 H 2.748662 1.091605 2.187454 2.818661 4.240886 45 H 3.314489 1.091668 2.179275 2.761071 4.184080 46 H 5.981086 4.192753 2.765394 2.163005 1.091741 47 H 6.787352 4.713555 3.502545 2.171211 1.092239 48 H 5.787573 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237271 5.764051 10.336348 6.786026 27 C 4.890335 7.259066 6.597025 10.623139 7.434020 28 C 6.140719 8.543342 7.946925 11.972654 8.815746 29 C 6.575366 8.973370 8.566076 12.990131 9.583937 30 C 5.852804 8.173544 7.947323 12.764372 9.096516 31 C 4.503733 6.807731 6.584547 11.501014 7.754052 32 H 6.771834 7.996009 7.091444 8.940672 7.186807 33 H 5.693866 7.604684 7.196165 11.288433 8.065641 34 H 2.522479 4.278923 3.262424 7.142190 3.856186 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772837 4.023320 2.683260 4.600322 2.149140 41 H 4.929959 7.191079 6.352624 9.895163 7.004764 42 H 7.641058 10.040349 9.644635 14.016555 10.657954 43 H 6.484417 8.709546 8.627262 13.634105 9.850250 44 H 3.351606 5.078103 4.946089 9.820977 6.065573 45 H 2.564227 3.917464 3.498403 8.054290 4.423330 46 H 2.756048 4.794576 4.179192 8.561115 5.074718 47 H 2.696660 4.495616 4.398065 9.428298 5.583279 48 H 3.437404 5.712066 5.401928 10.235695 6.524955 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043167 9.094186 9.062682 7.972178 6.755459 27 C 8.751708 9.673149 9.446132 8.242709 7.147610 28 C 10.133505 11.059488 10.815946 9.594848 8.519479 29 C 10.860040 11.885014 11.770825 10.608552 9.453291 30 C 10.304274 11.426030 11.472665 10.406420 9.166397 31 C 8.939914 10.082322 10.183428 9.165266 7.896522 32 H 7.977264 8.427350 8.140711 7.360328 6.849364 33 H 9.076995 10.046666 10.108092 9.211299 8.148989 34 H 5.175505 6.058441 5.889982 4.774801 3.598504 35 H 6.796186 8.068380 8.396180 7.547221 6.170879 36 H 2.926055 4.245386 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344029 9.150909 8.790040 7.531579 6.537535 42 H 11.939720 12.955288 12.815459 11.634109 10.498753 43 H 11.007175 12.180935 12.313810 11.297212 10.025322 44 H 7.008911 8.169828 8.492939 7.736985 6.502711 45 H 5.355587 6.449341 6.740518 6.029423 4.845729 46 H 6.432137 7.417507 7.287122 6.130109 4.898568 47 H 6.784374 7.936848 8.077423 7.109343 5.797402 48 H 7.829520 8.930541 8.921489 7.809970 6.527732 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555772 5.486434 6.282387 7.062422 7.116602 33 H 3.026012 3.484117 3.852057 3.854829 3.435915 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020296 4.968305 5.018287 4.062168 36 H 7.288111 8.332776 9.610359 10.006594 9.160150 37 H 8.325705 9.172540 10.535570 11.145383 10.466058 38 H 10.066714 10.690407 12.076604 12.870377 12.364810 39 H 8.213278 8.302458 9.607619 10.716234 10.653843 40 H 5.948216 6.225150 7.577977 8.564194 8.370339 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949040 4.018686 45 H 3.456499 4.470857 5.686998 6.109058 5.412055 46 H 3.350396 3.701921 4.812322 5.528510 5.299701 47 H 4.010669 4.736858 5.666154 6.000053 5.444448 48 H 2.669737 3.181403 3.947202 4.292495 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411543 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436404 4.881005 4.865394 0.000000 35 H 2.792149 7.124610 4.746485 3.537608 0.000000 36 H 7.798888 8.815365 8.533842 5.318134 5.198803 37 H 9.084050 8.440412 9.244482 5.702682 6.800874 38 H 11.008031 9.191802 10.887732 7.081063 8.937802 39 H 9.484278 7.399857 9.493944 5.053155 8.091923 40 H 7.156012 6.464182 7.559692 2.810588 5.629114 41 H 3.371464 5.128759 4.055768 3.180202 4.515089 42 H 3.388367 7.825366 4.616162 6.935453 6.025880 43 H 2.133801 7.914552 3.969324 6.558044 4.529359 44 H 2.787701 5.163008 2.714194 3.617899 2.592945 45 H 4.094693 4.590169 3.807011 2.510077 3.091215 46 H 4.293680 7.291118 6.156102 2.657908 3.062331 47 H 4.447392 8.528199 6.766038 3.933993 2.517889 48 H 3.119816 7.773034 5.643910 3.751428 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309962 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746979 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877828 10.191186 7.486496 5.567694 42 H 11.068916 12.228519 13.944785 11.703262 9.590507 43 H 9.643813 11.082717 13.086141 11.599312 9.274014 44 H 5.966003 7.004336 8.971549 8.267238 6.075394 45 H 4.824992 5.459923 7.269925 6.604369 4.538194 46 H 5.807188 6.867850 8.445878 6.358139 4.011356 47 H 5.388584 6.974381 8.872161 7.525484 5.128711 48 H 6.710518 8.108406 9.923097 8.076571 5.683624 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945763 4.491573 0.000000 45 H 4.550929 7.164021 6.059297 1.779292 0.000000 46 H 3.530797 6.493095 6.136210 4.755739 4.369448 47 H 4.902372 6.922403 6.029081 4.927151 4.844576 48 H 3.520054 5.196625 4.635345 4.446888 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215466723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000026 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2578 2506. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2035 997. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000055 -0.000004285 -0.000002135 2 9 -0.000001216 -0.000001837 -0.000000506 3 9 0.000001959 0.000004365 0.000001542 4 8 0.000000733 0.000001286 0.000000520 5 7 -0.000003081 0.000000971 0.000001512 6 7 -0.000003032 0.000002259 0.000001994 7 7 -0.000003887 0.000003194 0.000002923 8 7 0.000000647 -0.000001314 -0.000001081 9 7 0.000001174 0.000001547 0.000000350 10 6 -0.000003673 0.000003214 0.000002698 11 6 -0.000003483 0.000001698 0.000001933 12 6 -0.000001966 -0.000000445 0.000000413 13 6 -0.000000100 0.000000134 -0.000000031 14 6 0.000000914 -0.000001541 -0.000000967 15 6 0.000002896 -0.000001187 -0.000001480 16 6 0.000000705 -0.000002265 -0.000001232 17 6 -0.000000003 -0.000003868 -0.000001844 18 6 0.000000495 -0.000002286 -0.000001278 19 6 0.000001238 0.000000864 0.000000262 20 6 0.000000602 -0.000001452 -0.000000887 21 6 -0.000000155 -0.000002231 -0.000001108 22 6 -0.000000118 -0.000001433 -0.000000711 23 6 0.000000868 0.000000116 -0.000000237 24 6 0.000001640 0.000000951 -0.000000176 25 6 0.000001421 0.000000182 -0.000000394 26 6 0.000000260 0.000000612 0.000000231 27 6 0.000000984 0.000002279 0.000000801 28 6 0.000001149 0.000002845 0.000001019 29 6 0.000000644 0.000001838 0.000000736 30 6 -0.000000217 0.000000264 0.000000167 31 6 -0.000000292 -0.000000366 0.000000003 32 1 -0.000004119 0.000004232 0.000003335 33 1 -0.000003530 0.000001337 0.000001659 34 1 0.000000724 0.000000836 0.000000203 35 1 0.000000326 -0.000002495 -0.000001326 36 1 -0.000000283 -0.000004875 -0.000002299 37 1 -0.000000903 -0.000003461 -0.000001412 38 1 -0.000000578 -0.000002103 -0.000000823 39 1 0.000002378 0.000002144 0.000000339 40 1 0.000002068 0.000000770 -0.000000245 41 1 0.000001512 0.000003062 0.000001018 42 1 0.000000728 0.000002358 0.000000937 43 1 -0.000000750 -0.000000531 -0.000000052 44 1 -0.000002610 -0.000001277 0.000000176 45 1 -0.000002180 -0.000000851 0.000000189 46 1 0.000003417 -0.000000193 -0.000001177 47 1 0.000003508 -0.000002282 -0.000002217 48 1 0.000003130 -0.000000780 -0.000001344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004875 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000062 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= 1.77D-11 DEPred=-9.03D-12 R=-1.96D+00 Trust test=-1.96D+00 RLast= 6.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-7.91220125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.614460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963335 7.934040 6.651658 2 9 0 -2.033494 10.791875 2.892917 3 9 0 2.330446 9.570809 -0.073265 4 8 0 1.107542 8.410859 4.416140 5 7 0 1.139969 11.152646 5.064390 6 7 0 2.168707 10.875960 5.890150 7 7 0 2.738529 12.508541 4.434596 8 7 0 -0.478880 7.355816 6.488333 9 7 0 3.707004 4.241621 12.056689 10 6 0 3.100258 11.713553 5.476493 11 6 0 1.500080 12.121393 4.200863 12 6 0 -0.086718 10.387102 5.130320 13 6 0 -0.047053 9.169800 4.171172 14 6 0 -1.327769 8.298340 4.357742 15 6 0 -1.293593 7.068914 3.440071 16 6 0 -1.457882 7.852559 5.790814 17 6 0 -2.195260 7.250174 8.027606 18 6 0 -0.874468 7.014134 7.766729 19 6 0 2.936078 4.713951 11.333899 20 6 0 0.108867 6.431826 8.698280 21 6 0 -0.140702 6.388284 10.075659 22 6 0 0.780889 5.823522 10.942991 23 6 0 1.975859 5.299527 10.436782 24 6 0 2.241279 5.346960 9.064409 25 6 0 1.310563 5.910783 8.204365 26 6 0 0.048635 9.668730 2.734306 27 6 0 1.163742 9.371495 1.952158 28 6 0 1.248243 9.869662 0.660843 29 6 0 0.260978 10.664921 0.101212 30 6 0 -0.856148 10.968292 0.872944 31 6 0 -0.940075 10.468410 2.161377 32 1 0 4.072545 11.757411 5.945608 33 1 0 0.833789 12.504614 3.439910 34 1 0 1.010894 8.011578 5.298154 35 1 0 -2.196968 8.913807 4.110616 36 1 0 -2.752078 7.042150 8.928946 37 1 0 -1.053369 6.815280 10.477751 38 1 0 0.587747 5.792782 12.009288 39 1 0 3.170498 4.941034 8.680792 40 1 0 1.505593 5.945998 7.138815 41 1 0 1.961109 8.762116 2.357496 42 1 0 0.371490 11.034038 -0.911226 43 1 0 -1.661416 11.585833 0.492803 44 1 0 -0.929934 11.037489 4.890349 45 1 0 -0.180585 10.044701 6.162642 46 1 0 -0.400341 6.477153 3.649399 47 1 0 -2.176654 6.447440 3.604268 48 1 0 -1.273970 7.375082 2.391706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812480 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668719 4.225583 4.795387 0.000000 5 N 5.451234 3.862166 5.505901 2.817566 0.000000 6 N 5.964281 5.162265 6.106710 3.061944 1.347864 7 N 7.638892 5.300558 5.396074 4.410380 2.188717 8 N 2.556078 5.210599 7.473491 2.814931 4.366258 9 N 9.345681 12.642542 13.320321 9.083928 10.160914 10 C 7.241056 5.820633 5.998648 4.000382 2.080187 11 C 6.592601 3.995558 5.046104 3.737444 1.346784 12 C 4.075158 2.993285 5.795370 2.416991 1.447469 13 C 4.023011 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976824 5.885196 2.438608 3.838769 15 C 3.721662 3.835006 5.633530 2.918729 5.023695 16 C 1.736110 4.167579 7.189662 2.963584 4.262288 17 C 1.717803 6.239780 9.565118 5.029749 5.927368 18 C 2.540270 6.274449 8.847235 4.135898 5.337403 19 C 8.191180 11.527705 12.412867 8.053948 9.164581 20 C 3.985440 7.569807 9.577507 4.821893 6.046029 21 C 4.698979 8.635164 10.919509 6.138328 7.032217 22 C 6.073635 9.869599 11.738875 7.028571 7.942698 23 C 6.757474 10.156314 11.350360 6.832459 7.988762 24 C 6.293041 9.274056 10.067072 5.681483 7.135757 25 C 4.977014 7.951054 9.107969 4.543374 6.112747 26 C 5.237056 2.371049 3.619213 2.352039 2.970238 27 C 6.417502 3.622820 2.345904 2.645219 3.585952 28 C 7.574555 4.074608 1.341414 4.031148 4.587919 29 C 7.795014 3.615845 2.347386 4.941262 5.063955 30 C 6.858604 2.344686 3.605920 4.790697 4.646148 31 C 5.538884 1.354749 4.061480 3.675623 3.636241 32 H 8.038674 6.894556 6.636488 4.725455 3.121263 33 H 6.754526 3.384374 4.815557 4.217439 2.135533 34 H 4.199105 4.773209 5.746700 0.972994 3.152399 35 H 2.829162 2.244249 6.199515 3.356499 4.130041 36 H 2.454819 7.142160 10.642649 6.093887 6.854123 37 H 4.420247 8.619957 11.417840 6.630123 7.275160 38 H 6.774908 10.722409 12.778833 8.048628 8.790034 39 H 7.120350 9.737217 9.938512 5.872201 7.468972 40 H 4.915378 7.350871 8.113799 3.694177 5.616592 41 H 6.586022 4.512588 2.588241 2.256096 3.703536 42 H 8.827699 4.507116 2.584710 5.983617 6.025996 43 H 7.277505 2.555261 4.507296 5.756749 5.379110 44 H 4.107107 2.295193 6.117082 3.357881 2.080397 45 H 3.526716 3.831794 6.739169 2.716428 2.043909 46 H 4.207732 4.675070 5.557529 2.569206 5.122010 47 H 3.480723 4.404615 6.602547 3.911533 5.938932 48 H 4.616663 3.535897 4.887649 3.292835 5.219228 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445105 6.412498 0.000000 9 N 9.187329 11.286106 7.630624 0.000000 10 C 1.319265 1.359559 5.729217 9.974813 0.000000 11 C 2.202693 1.318435 5.644424 11.343514 2.086656 12 C 2.429664 3.600910 3.344650 10.006690 3.469312 13 C 3.282600 4.356150 2.974264 10.028024 4.252071 14 C 4.606273 5.853758 2.479593 10.053840 5.702869 15 C 5.699475 6.843729 3.168276 10.355949 6.710113 16 C 4.722602 6.413061 1.300666 8.886851 5.981865 17 C 6.062941 8.056203 2.307917 7.753813 7.380545 18 C 5.262715 7.371930 1.381134 6.861522 6.567204 19 C 8.257943 10.411293 6.490062 1.157518 9.128559 20 C 5.646137 7.875315 2.466388 5.387254 6.872043 21 C 6.556759 8.807332 3.730869 4.830889 7.746911 22 C 7.279037 9.533155 4.876364 3.507832 8.363883 23 C 7.197615 9.411577 5.083731 2.596176 8.185870 24 C 6.375816 8.542287 4.250992 3.510536 7.358294 25 C 5.544816 7.731795 2.869668 4.834194 6.657059 26 C 3.988918 4.265096 4.440784 11.390523 4.584026 27 C 4.333723 4.299245 5.228580 11.614015 4.653629 28 C 5.404215 4.840025 6.577386 12.945487 5.479085 29 C 6.098834 5.321223 7.231382 14.002404 6.168856 30 C 5.859235 5.289559 6.687668 13.825578 6.115654 31 C 4.871794 4.781400 5.350093 12.581155 5.372585 32 H 2.098721 2.151035 6.354845 9.693607 1.080432 33 H 3.230820 2.148826 6.125855 12.279304 3.148068 34 H 3.145739 4.894194 2.016426 8.195082 4.254629 35 H 5.106458 6.114426 3.321551 10.946520 6.145308 36 H 6.938769 8.956973 3.349986 7.703602 8.245683 37 H 6.922209 9.127509 4.066653 5.637191 8.139919 38 H 8.110609 10.349069 5.836241 3.483979 9.167642 39 H 6.634351 8.688149 4.894488 3.489082 7.492629 40 H 5.128685 7.204158 2.519691 5.651248 6.210552 41 H 4.122023 4.353668 4.999504 10.842388 4.442610 42 H 7.036597 6.029498 8.306981 15.014307 6.979317 43 H 6.656209 5.979017 7.432215 14.713288 6.893984 44 H 3.259949 3.978608 4.038777 10.910611 4.128326 45 H 2.506874 4.192597 2.724914 9.139413 3.744302 46 H 5.565112 6.844463 2.972837 9.620313 6.558380 47 H 6.612050 7.847637 3.467768 10.532165 7.686545 48 H 6.028871 6.828320 4.173115 11.315502 6.890001 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332627 1.550278 0.000000 14 C 4.757844 2.549512 1.560284 0.000000 15 C 5.823312 3.914570 2.549920 1.534528 0.000000 16 C 5.431429 2.956391 2.519683 1.506435 2.483361 17 C 7.213063 4.762409 4.813714 3.913962 4.678818 18 C 6.666181 4.352943 4.273119 3.670948 4.347256 19 C 10.383279 8.933439 8.947532 8.927206 9.260048 20 C 7.384673 5.330366 5.292969 4.938428 5.479192 21 C 8.371016 6.360018 6.527524 6.144266 6.769301 22 C 9.254010 7.440844 7.598724 7.344159 7.883419 23 C 9.254777 7.635194 7.637346 7.540661 7.923005 24 C 8.372359 6.804385 6.617729 6.603140 6.862480 25 C 7.391591 5.607100 5.360127 5.240012 5.551702 26 C 3.205158 2.505047 1.524031 2.531403 3.009771 27 C 3.568156 3.563119 2.535888 3.625758 3.681611 28 C 4.203029 4.693196 3.806574 4.771996 4.693530 29 C 4.523696 5.048763 4.346820 5.122780 5.147421 30 C 4.237511 4.365209 3.842852 4.415301 4.688992 31 C 3.584162 3.090219 2.554047 3.111838 3.649193 32 H 3.129568 4.454426 5.178362 6.606806 7.553486 33 H 1.081597 2.861586 3.525848 4.817415 5.837173 34 H 4.281814 2.622219 1.931533 2.536918 3.106727 35 H 4.895398 2.768312 2.165949 1.093334 2.160867 36 H 8.138447 5.720351 5.872008 4.950008 5.679405 37 H 8.606640 6.502872 6.806568 6.303116 7.046345 38 H 10.092332 8.299571 8.558229 8.276061 8.865632 39 H 8.626565 7.271518 6.969345 7.084820 7.205633 40 H 6.838647 5.127661 4.648711 4.614739 4.772535 41 H 3.859442 3.810869 2.736483 3.877214 3.825178 42 H 5.346917 6.093337 5.429671 6.175237 6.117884 43 H 4.902203 5.042142 4.687620 5.084947 5.405945 44 H 2.748673 1.091606 2.187455 2.818667 4.240890 45 H 3.314492 1.091668 2.179275 2.761064 4.184076 46 H 5.981066 4.192754 2.765394 2.163005 1.091741 47 H 6.787344 4.713555 3.502545 2.171211 1.092239 48 H 5.787562 4.240500 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610191 5.704017 0.000000 20 C 3.595350 2.535448 1.474388 4.229741 0.000000 21 C 4.715820 3.026315 2.502251 3.721980 1.400483 22 C 5.972774 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196863 4.265375 1.438659 2.791084 24 C 5.538795 4.937617 3.764482 2.456426 2.420365 25 C 4.154517 3.757127 2.486618 3.724069 1.399826 26 C 3.861387 6.237267 5.764050 10.336352 6.786027 27 C 4.890333 7.259061 6.597021 10.623133 7.434015 28 C 6.140718 8.543338 7.946921 11.972646 8.815741 29 C 6.575366 8.973368 8.566075 12.990130 9.583935 30 C 5.852804 8.173543 7.947324 12.764378 9.096519 31 C 4.503733 6.807730 6.584550 11.501023 7.754057 32 H 6.771813 7.995954 7.091410 8.940669 7.186779 33 H 5.693866 7.604685 7.196171 11.288450 8.065651 34 H 2.522470 4.278909 3.262414 7.142191 3.856180 35 H 2.120274 4.255643 4.327231 9.806262 5.702961 36 H 3.489925 1.079692 2.208382 6.599957 2.934401 37 H 4.817360 2.737929 2.724186 4.589582 2.159709 38 H 6.862704 5.071776 4.650708 2.671083 3.405947 39 H 6.184728 5.877937 4.636271 2.673106 3.405342 40 H 3.772832 4.023324 2.683259 4.600322 2.149140 41 H 4.929956 7.191072 6.352616 9.895151 7.004755 42 H 7.641057 10.040347 9.644633 14.016551 10.657952 43 H 6.484418 8.709546 8.627266 13.634115 9.850256 44 H 3.351618 5.078109 4.946112 9.821024 6.065606 45 H 2.564222 3.917447 3.498415 8.054339 4.423359 46 H 2.756046 4.794579 4.179180 8.561081 5.074697 47 H 2.696660 4.495626 4.398058 9.428267 5.583262 48 H 3.437404 5.712070 5.401921 10.235670 6.524940 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043173 9.094193 9.062685 7.972176 6.755455 27 C 8.751707 9.673147 9.446126 8.242699 7.147599 28 C 10.133504 11.059486 10.815939 9.594835 8.519467 29 C 10.860044 11.885017 11.770823 10.608544 9.453282 30 C 10.304285 11.426041 11.472670 10.406418 9.166393 31 C 8.939926 10.082334 10.183435 9.165267 7.896521 32 H 7.977235 8.427329 8.140700 7.360321 6.849349 33 H 9.077019 10.046692 10.108107 9.211299 8.148985 34 H 5.175500 6.058438 5.889980 4.774799 3.598500 35 H 6.796192 8.068386 8.396183 7.547218 6.170876 36 H 2.926052 4.245385 5.259629 5.275001 4.279026 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344023 9.150901 8.790029 7.531565 6.537521 42 H 11.939724 12.955291 12.815456 11.634099 10.498743 43 H 11.007189 12.180949 12.313819 11.297212 10.025320 44 H 7.008953 8.169874 8.492983 7.737021 6.502741 45 H 5.355621 6.449382 6.740564 6.029465 4.845764 46 H 6.432116 7.417481 7.287091 6.130076 4.898538 47 H 6.784357 7.936826 8.077396 7.109313 5.797377 48 H 7.829508 8.930524 8.921466 7.809944 6.527709 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555799 5.486472 6.282437 7.062474 7.116645 33 H 3.025984 3.484065 3.852006 3.854800 3.435910 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739867 4.020297 4.968306 5.018289 4.062170 36 H 7.288105 8.332770 9.610355 10.006591 9.160148 37 H 8.325715 9.172543 10.535575 11.145394 10.466074 38 H 10.066723 10.690408 12.076605 12.870385 12.364825 39 H 8.213272 8.302444 9.607602 10.716221 10.653836 40 H 5.948206 6.225134 7.577960 8.564179 8.370328 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734890 3.973913 4.898673 4.949032 4.018678 45 H 3.456499 4.470861 5.687001 6.109058 5.412052 46 H 3.350393 3.701918 4.812319 5.528506 5.299697 47 H 4.010667 4.736856 5.666151 6.000049 5.444443 48 H 2.669734 3.181400 3.947198 4.292490 3.923312 31 32 33 34 35 31 C 0.000000 32 H 6.411575 0.000000 33 H 2.987869 4.162497 0.000000 34 H 4.436404 4.881000 4.865369 0.000000 35 H 2.792150 7.124610 4.746496 3.537604 0.000000 36 H 7.798885 8.815298 8.533843 5.318120 5.198803 37 H 9.084067 8.440377 9.244517 5.702677 6.800885 38 H 11.008047 9.191780 10.887767 7.081061 8.937811 39 H 9.484276 7.399859 9.493935 5.053154 8.091918 40 H 7.156004 6.464170 7.559673 2.810583 5.629106 41 H 3.371464 5.128791 4.055707 3.180202 4.515090 42 H 3.388367 7.825423 4.616134 6.935453 6.025882 43 H 2.133801 7.914596 3.969338 6.558044 4.529361 44 H 2.787695 5.163008 2.714212 3.617908 2.592950 45 H 4.094689 4.590162 3.807019 2.510090 3.091203 46 H 4.293676 7.291118 6.156073 2.657901 3.062331 47 H 4.447388 8.528197 6.766027 3.933985 2.517889 48 H 3.119811 7.773046 5.643888 3.751423 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309952 0.000000 38 H 4.712097 2.466652 0.000000 39 H 6.289132 4.958116 4.298251 0.000000 40 H 4.746986 4.295629 4.958571 2.481846 0.000000 41 H 8.267791 8.877825 10.191180 7.486479 5.567677 42 H 11.068913 12.228530 13.944792 11.703246 9.590490 43 H 9.643812 11.082738 13.086161 11.599307 9.274004 44 H 5.966004 7.004380 8.971599 8.267271 6.075415 45 H 4.824969 5.459952 7.269967 6.604412 4.538224 46 H 5.807194 6.867835 8.445852 6.358103 4.011325 47 H 5.388598 6.974371 8.872140 7.525450 5.128685 48 H 6.710526 8.108401 9.923082 8.076540 5.683598 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466631 5.945754 4.491566 0.000000 45 H 4.550936 7.164021 6.059293 1.779292 0.000000 46 H 3.530795 6.493091 6.136206 4.755743 4.369449 47 H 4.902371 6.922399 6.029076 4.927156 4.844570 48 H 3.520052 5.196620 4.635340 4.446887 4.747876 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722976 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216413289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000043 0.000009 -0.000006 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2772. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 74. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3300 1961. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000085 -0.000004286 -0.000002104 2 9 -0.000001138 -0.000001866 -0.000000604 3 9 0.000001997 0.000004345 0.000001528 4 8 0.000000738 0.000001324 0.000000223 5 7 -0.000002515 0.000001243 0.000001271 6 7 -0.000003019 0.000001643 0.000001873 7 7 -0.000004348 0.000003215 0.000002685 8 7 0.000000893 -0.000001343 -0.000000637 9 7 0.000001285 0.000001563 0.000000463 10 6 -0.000003898 0.000003280 0.000002857 11 6 -0.000003500 0.000001999 0.000002008 12 6 -0.000002088 -0.000000268 0.000000516 13 6 0.000000131 -0.000000139 0.000000072 14 6 0.000000831 -0.000001574 -0.000001131 15 6 0.000002863 -0.000001174 -0.000001480 16 6 0.000000507 -0.000002196 -0.000001368 17 6 0.000000053 -0.000003984 -0.000002029 18 6 0.000000399 -0.000002224 -0.000001195 19 6 0.000000962 0.000000917 0.000000019 20 6 0.000000557 -0.000001430 -0.000000885 21 6 -0.000000191 -0.000002227 -0.000001059 22 6 0.000000038 -0.000001471 -0.000000670 23 6 0.000000902 0.000000157 -0.000000260 24 6 0.000001696 0.000000888 -0.000000040 25 6 0.000001493 0.000000134 -0.000000367 26 6 0.000000213 0.000000736 0.000000310 27 6 0.000001093 0.000002234 0.000000755 28 6 0.000001249 0.000002793 0.000001015 29 6 0.000000488 0.000001888 0.000000765 30 6 -0.000000213 0.000000281 0.000000217 31 6 -0.000000459 -0.000000197 -0.000000070 32 1 -0.000004033 0.000004187 0.000003345 33 1 -0.000003465 0.000001269 0.000001843 34 1 0.000000673 0.000000855 0.000000221 35 1 0.000000326 -0.000002481 -0.000001303 36 1 -0.000000243 -0.000004899 -0.000002351 37 1 -0.000000872 -0.000003457 -0.000001431 38 1 -0.000000573 -0.000002077 -0.000000851 39 1 0.000002326 0.000002161 0.000000345 40 1 0.000002052 0.000000750 -0.000000266 41 1 0.000001523 0.000003001 0.000001043 42 1 0.000000746 0.000002366 0.000000929 43 1 -0.000000687 -0.000000546 -0.000000025 44 1 -0.000002607 -0.000001294 0.000000212 45 1 -0.000002208 -0.000000854 0.000000321 46 1 0.000003486 -0.000000218 -0.000001161 47 1 0.000003516 -0.000002261 -0.000002197 48 1 0.000003105 -0.000000762 -0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004899 RMS 0.000001853 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 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=-2.61D-11 R= 6.78D-01 Trust test= 6.78D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-9.09499703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616925D-03 Quartic linear search produced a step of -0.29188. Iteration 1 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 -0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 -0.00000 0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 -0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 -0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 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1.87388 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10638 -0.00000 0.00000 -0.00000 0.00000 2.10638 A5 2.26040 -0.00000 -0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 -0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 -0.00000 0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90658 A17 1.85649 0.00000 0.00000 -0.00000 0.00000 1.85649 A18 1.93007 0.00000 -0.00000 0.00000 0.00000 1.93007 A19 1.91875 -0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 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-0.00000 0.00387 D101 -3.10764 0.00000 -0.00000 0.00000 -0.00000 -3.10764 D102 0.02451 0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 -0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 -0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 -0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 -0.00000 0.00000 0.00000 3.13042 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 -0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.261839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963335 7.934035 6.651653 2 9 0 -2.033492 10.791880 2.892925 3 9 0 2.330441 9.570816 -0.073270 4 8 0 1.107544 8.410852 4.416132 5 7 0 1.139973 11.152639 5.064390 6 7 0 2.168719 10.875947 5.890138 7 7 0 2.738523 12.508544 4.434594 8 7 0 -0.478880 7.355810 6.488331 9 7 0 3.707002 4.241636 12.056700 10 6 0 3.100264 11.713547 5.476480 11 6 0 1.500073 12.121395 4.200869 12 6 0 -0.086712 10.387093 5.130324 13 6 0 -0.047050 9.169795 4.171170 14 6 0 -1.327767 8.298334 4.357739 15 6 0 -1.293591 7.068910 3.440066 16 6 0 -1.457881 7.852553 5.790810 17 6 0 -2.195261 7.250169 8.027602 18 6 0 -0.874470 7.014130 7.766727 19 6 0 2.936075 4.713962 11.333908 20 6 0 0.108865 6.431825 8.698281 21 6 0 -0.140704 6.388289 10.075659 22 6 0 0.780887 5.823531 10.942995 23 6 0 1.975856 5.299533 10.436788 24 6 0 2.241277 5.346960 9.064415 25 6 0 1.310561 5.910779 8.204368 26 6 0 0.048635 9.668731 2.734306 27 6 0 1.163740 9.371497 1.952155 28 6 0 1.248240 9.869669 0.660842 29 6 0 0.260976 10.664933 0.101216 30 6 0 -0.856149 10.968303 0.872952 31 6 0 -0.940074 10.468416 2.161382 32 1 0 4.072555 11.757402 5.945586 33 1 0 0.833774 12.504621 3.439925 34 1 0 1.010897 8.011568 5.298146 35 1 0 -2.196966 8.913802 4.110612 36 1 0 -2.752081 7.042146 8.928942 37 1 0 -1.053371 6.815288 10.477749 38 1 0 0.587745 5.792797 12.009291 39 1 0 3.170496 4.941031 8.680800 40 1 0 1.505591 5.945989 7.138818 41 1 0 1.961106 8.762114 2.357489 42 1 0 0.371487 11.034054 -0.911221 43 1 0 -1.661415 11.585848 0.492814 44 1 0 -0.929930 11.037480 4.890361 45 1 0 -0.180573 10.044687 6.162645 46 1 0 -0.400340 6.477148 3.649395 47 1 0 -2.176652 6.447437 3.604261 48 1 0 -1.273965 7.375079 2.391702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812476 0.000000 3 F 8.713650 5.416014 0.000000 4 O 4.668721 4.225583 4.795386 0.000000 5 N 5.451235 3.862161 5.505899 2.817568 0.000000 6 N 5.964289 5.162260 6.106697 3.061941 1.347864 7 N 7.638892 5.300547 5.396074 4.410387 2.188717 8 N 2.556078 5.210598 7.473495 2.814935 4.366257 9 N 9.345681 12.642537 13.320332 9.083932 10.160906 10 C 7.241062 5.820625 5.998637 4.000383 2.080186 11 C 6.592598 3.995548 5.046110 3.737452 1.346784 12 C 4.075156 2.993285 5.795371 2.416990 1.447469 13 C 4.023011 2.865487 4.881450 1.403242 2.477607 14 C 2.840746 2.976826 5.885196 2.438608 3.838770 15 C 3.721663 3.835013 5.633531 2.918726 5.023695 16 C 1.736111 4.167578 7.189663 2.963586 4.262289 17 C 1.717803 6.239775 9.565119 5.029753 5.927368 18 C 2.540270 6.274445 8.847239 4.135903 5.337402 19 C 8.191180 11.527700 12.412877 8.053952 9.164574 20 C 3.985440 7.569803 9.577513 4.821898 6.046026 21 C 4.698978 8.635156 10.919514 6.138332 7.032210 22 C 6.073635 9.869591 11.738882 7.028575 7.942691 23 C 6.757474 10.156309 11.350370 6.832464 7.988755 24 C 6.293041 9.274054 10.067085 5.681489 7.135754 25 C 4.977015 7.951054 9.107980 4.543381 6.112746 26 C 5.237054 2.371049 3.619214 2.352039 2.970235 27 C 6.417501 3.622820 2.345904 2.645218 3.585950 28 C 7.574553 4.074608 1.341414 4.031147 4.587915 29 C 7.795012 3.615845 2.347386 4.941261 5.063950 30 C 6.858601 2.344686 3.605920 4.790696 4.646142 31 C 5.538881 1.354749 4.061481 3.675623 3.636236 32 H 8.038683 6.894547 6.636471 4.725455 3.121263 33 H 6.754516 3.384361 4.815575 4.217449 2.135532 34 H 4.199109 4.773209 5.746700 0.972994 3.152401 35 H 2.829161 2.244251 6.199512 3.356499 4.130042 36 H 2.454820 7.142154 10.642650 6.093891 6.854123 37 H 4.420246 8.619946 11.417842 6.630126 7.275152 38 H 6.774907 10.722399 12.778838 8.048632 8.790025 39 H 7.120351 9.737218 9.938528 5.872207 7.468971 40 H 4.915379 7.350875 8.113812 3.694185 5.616594 41 H 6.586022 4.512588 2.588241 2.256095 3.703536 42 H 8.827696 4.507116 2.584710 5.983616 6.025990 43 H 7.277501 2.555261 4.507296 5.756749 5.379103 44 H 4.107098 2.295194 6.117087 3.357881 2.080396 45 H 3.526719 3.831798 6.739167 2.716426 2.043909 46 H 4.207733 4.675077 5.557533 2.569204 5.122010 47 H 3.480724 4.404620 6.602546 3.911531 5.938932 48 H 4.616664 3.535906 4.887647 3.292830 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445108 6.412502 0.000000 9 N 9.187323 11.286107 7.630624 0.000000 10 C 1.319266 1.359560 5.729222 9.974813 0.000000 11 C 2.202693 1.318435 5.644425 11.343510 2.086656 12 C 2.429664 3.600910 3.344645 10.006677 3.469312 13 C 3.282597 4.356152 2.974265 10.028023 4.252070 14 C 4.606273 5.853758 2.479594 10.053841 5.702869 15 C 5.699471 6.843730 3.168278 10.355954 6.710111 16 C 4.722606 6.413063 1.300666 8.886851 5.981870 17 C 6.062949 8.056205 2.307917 7.753813 7.380552 18 C 5.262720 7.371934 1.381134 6.861522 6.567211 19 C 8.257938 10.411295 6.490062 1.157518 9.128560 20 C 5.646140 7.875318 2.466388 5.387254 6.872049 21 C 6.556760 8.807331 3.730869 4.830889 7.746915 22 C 7.279035 9.533153 4.876364 3.507831 8.363886 23 C 7.197612 9.411579 5.083731 2.596176 8.185873 24 C 6.375814 8.542294 4.250993 3.510536 7.358300 25 C 5.544817 7.731802 2.869668 4.834194 6.657066 26 C 3.988910 4.265093 4.440785 11.390524 4.584019 27 C 4.333712 4.299245 5.228583 11.614021 4.653621 28 C 5.404203 4.840021 6.577389 12.945495 5.479073 29 C 6.098822 5.321213 7.231384 14.002409 6.168842 30 C 5.859224 5.289547 6.687669 13.825579 6.115641 31 C 4.871786 4.781390 5.350093 12.581154 5.372575 32 H 2.098721 2.151035 6.354852 9.693611 1.080432 33 H 3.230820 2.148826 6.125854 12.279299 3.148068 34 H 3.145740 4.894202 2.016431 8.195085 4.254634 35 H 5.106460 6.114425 3.321551 10.946519 6.145308 36 H 6.938777 8.956974 3.349986 7.703602 8.245691 37 H 6.922211 9.127505 4.066652 5.637191 8.139921 38 H 8.110607 10.349065 5.836241 3.483979 9.167642 39 H 6.634349 8.688159 4.894489 3.489082 7.492634 40 H 5.128687 7.204170 2.519693 5.651248 6.210561 41 H 4.122014 4.353674 4.999508 10.842397 4.442605 42 H 7.036584 6.029487 8.306983 15.014313 6.979302 43 H 6.656199 5.979001 7.432215 14.713287 6.893970 44 H 3.259950 3.978606 4.038768 10.910594 4.128325 45 H 2.506876 4.192597 2.724907 9.139394 3.744303 46 H 5.565108 6.844467 2.972839 9.620319 6.558379 47 H 6.612049 7.847638 3.467771 10.532173 7.686544 48 H 6.028865 6.828319 4.173117 11.315507 6.889996 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332629 1.550278 0.000000 14 C 4.757844 2.549513 1.560284 0.000000 15 C 5.823314 3.914570 2.549920 1.534528 0.000000 16 C 5.431429 2.956389 2.519683 1.506435 2.483362 17 C 7.213059 4.762404 4.813714 3.913962 4.678819 18 C 6.666180 4.352937 4.273118 3.670948 4.347258 19 C 10.383276 8.933427 8.947530 8.927206 9.260053 20 C 7.384672 5.330357 5.292969 4.938428 5.479195 21 C 8.371010 6.360006 6.527521 6.144266 6.769304 22 C 9.254004 7.440831 7.598722 7.344159 7.883423 23 C 9.254775 7.635182 7.637345 7.540661 7.923010 24 C 8.372362 6.804377 6.617730 6.603142 6.862485 25 C 7.391595 5.607094 5.360128 5.240014 5.551706 26 C 3.205158 2.505047 1.524031 2.531403 3.009774 27 C 3.568161 3.563120 2.535887 3.625757 3.681611 28 C 4.203032 4.693196 3.806574 4.771996 4.693532 29 C 4.523693 5.048763 4.346820 5.122780 5.147425 30 C 4.237503 4.365210 3.842853 4.415303 4.688998 31 C 3.584155 3.090219 2.554047 3.111839 3.649198 32 H 3.129568 4.454426 5.178360 6.606806 7.553484 33 H 1.081597 2.861585 3.525853 4.817415 5.837177 34 H 4.281821 2.622218 1.931533 2.536918 3.106723 35 H 4.895396 2.768315 2.165950 1.093334 2.160867 36 H 8.138443 5.720345 5.872007 4.950008 5.679407 37 H 8.606630 6.502859 6.806565 6.303114 7.046347 38 H 10.092322 8.299557 8.558226 8.276060 8.865636 39 H 8.626571 7.271511 6.969348 7.084823 7.205638 40 H 6.838655 5.127658 4.648715 4.614742 4.772539 41 H 3.859452 3.810870 2.736482 3.877213 3.825175 42 H 5.346913 6.093338 5.429671 6.175238 6.117888 43 H 4.902192 5.042142 4.687620 5.084949 5.405952 44 H 2.748670 1.091606 2.187455 2.818666 4.240890 45 H 3.314491 1.091668 2.179275 2.761067 4.184077 46 H 5.981071 4.192753 2.765395 2.163005 1.091741 47 H 6.787345 4.713555 3.502545 2.171211 1.092239 48 H 5.787564 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610191 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229740 0.000000 21 C 4.715819 3.026315 2.502251 3.721980 1.400483 22 C 5.972773 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538796 4.937617 3.764482 2.456426 2.420365 25 C 4.154518 3.757127 2.486618 3.724069 1.399826 26 C 3.861387 6.237267 5.764051 10.336353 6.786028 27 C 4.890334 7.259062 6.597023 10.623140 7.434019 28 C 6.140718 8.543338 7.946923 11.972653 8.815745 29 C 6.575366 8.973367 8.566076 12.990134 9.583938 30 C 5.852804 8.173541 7.947324 12.764378 9.096519 31 C 4.503733 6.807727 6.584549 11.501022 7.754056 32 H 6.771819 7.995965 7.091420 8.940674 7.186789 33 H 5.693864 7.604676 7.196166 11.288446 8.065646 34 H 2.522473 4.278915 3.262419 7.142194 3.856185 35 H 2.120273 4.255642 4.327230 9.806262 5.702961 36 H 3.489925 1.079692 2.208382 6.599956 2.934400 37 H 4.817358 2.737929 2.724186 4.589582 2.159709 38 H 6.862703 5.071776 4.650708 2.671082 3.405947 39 H 6.184729 5.877936 4.636272 2.673106 3.405342 40 H 3.772834 4.023323 2.683259 4.600322 2.149140 41 H 4.929957 7.191075 6.352621 9.895160 7.004762 42 H 7.641057 10.040346 9.644634 14.016557 10.657955 43 H 6.484418 8.709542 8.627264 13.634113 9.850255 44 H 3.351612 5.078097 4.946099 9.821007 6.065592 45 H 2.564221 3.917444 3.498406 8.054321 4.423347 46 H 2.756046 4.794580 4.179182 8.561088 5.074700 47 H 2.696661 4.495628 4.398061 9.428274 5.583267 48 H 3.437404 5.712072 5.401923 10.235675 6.524943 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043172 9.094192 9.062687 7.972180 6.755460 27 C 8.751709 9.673150 9.446132 8.242707 7.147607 28 C 10.133506 11.059490 10.815945 9.594845 8.519476 29 C 10.860043 11.885018 11.770827 10.608552 9.453289 30 C 10.304281 11.426038 11.472670 10.406422 9.166397 31 C 8.939922 10.082330 10.183434 9.165270 7.896524 32 H 7.977244 8.427336 8.140707 7.360329 6.849358 33 H 9.077009 10.046682 10.108102 9.211301 8.148987 34 H 5.175505 6.058443 5.889984 4.774804 3.598505 35 H 6.796191 8.068385 8.396182 7.547219 6.170877 36 H 2.926052 4.245385 5.259628 5.275000 4.279025 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344028 9.150907 8.790037 7.531576 6.537531 42 H 11.939724 12.955292 12.815461 11.634108 10.498750 43 H 11.007183 12.180944 12.313817 11.297215 10.025323 44 H 7.008935 8.169855 8.492966 7.737009 6.502730 45 H 5.355606 6.449365 6.740547 6.029450 4.845752 46 H 6.432120 7.417486 7.287097 6.130081 4.898543 47 H 6.784363 7.936832 8.077402 7.109320 5.797382 48 H 7.829510 8.930528 8.921471 7.809948 6.527713 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555790 5.486460 6.282421 7.062457 7.116630 33 H 3.025990 3.484079 3.852020 3.854806 3.435908 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739865 4.020295 4.968304 5.018287 4.062169 36 H 7.288104 8.332771 9.610355 10.006590 9.160144 37 H 8.325711 9.172543 10.535574 11.145390 10.466067 38 H 10.066720 10.690410 12.076607 12.870383 12.364820 39 H 8.213279 8.302455 9.607615 10.716232 10.653843 40 H 5.948214 6.225145 7.577972 8.564189 8.370336 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734892 3.973916 4.898677 4.949036 4.018682 45 H 3.456499 4.470860 5.687000 6.109059 5.412054 46 H 3.350398 3.701922 4.812324 5.528513 5.299705 47 H 4.010668 4.736855 5.666152 6.000052 5.444448 48 H 2.669736 3.181398 3.947198 4.292495 3.923319 31 32 33 34 35 31 C 0.000000 32 H 6.411563 0.000000 33 H 2.987866 4.162497 0.000000 34 H 4.436404 4.881005 4.865377 0.000000 35 H 2.792150 7.124612 4.746492 3.537605 0.000000 36 H 7.798881 8.815311 8.533832 5.318125 5.198802 37 H 9.084060 8.440386 9.244501 5.702682 6.800882 38 H 11.008041 9.191787 10.887753 7.081065 8.937808 39 H 9.484281 7.399866 9.493942 5.053158 8.091920 40 H 7.156010 6.464180 7.559682 2.810588 5.629109 41 H 3.371465 5.128783 4.055725 3.180201 4.515088 42 H 3.388367 7.825404 4.616140 6.935453 6.025880 43 H 2.133801 7.914580 3.969329 6.558044 4.529360 44 H 2.787698 5.163008 2.714207 3.617906 2.592951 45 H 4.094691 4.590164 3.807017 2.510087 3.091211 46 H 4.293683 7.291115 6.156082 2.657896 3.062331 47 H 4.447392 8.528196 6.766029 3.933983 2.517888 48 H 3.119818 7.773039 5.643894 3.751417 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309953 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289131 4.958116 4.298251 0.000000 40 H 4.746985 4.295629 4.958571 2.481846 0.000000 41 H 8.267794 8.877828 10.191185 7.486492 5.567689 42 H 11.068911 12.228526 13.944791 11.703258 9.590501 43 H 9.643807 11.082729 13.086153 11.599313 9.274011 44 H 5.965992 7.004359 8.971578 8.267261 6.075409 45 H 4.824966 5.459938 7.269949 6.604398 4.538214 46 H 5.807195 6.867838 8.445858 6.358109 4.011330 47 H 5.388601 6.974375 8.872147 7.525457 5.128689 48 H 6.710527 8.108402 9.923085 8.076545 5.683603 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945759 4.491569 0.000000 45 H 4.550934 7.164021 6.059295 1.779292 0.000000 46 H 3.530796 6.493099 6.136214 4.755743 4.369446 47 H 4.902368 6.922402 6.029082 4.927156 4.844572 48 H 3.520046 5.196625 4.635349 4.446891 4.747877 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722976 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217254676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000007 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2936 901. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3227 384. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000020 -0.000004364 -0.000002128 2 9 -0.000001178 -0.000001852 -0.000000532 3 9 0.000001950 0.000004363 0.000001559 4 8 0.000000682 0.000001219 0.000000431 5 7 -0.000002817 0.000000954 0.000001389 6 7 -0.000003071 0.000002053 0.000001967 7 7 -0.000004057 0.000003163 0.000002769 8 7 0.000000807 -0.000001244 -0.000000931 9 7 0.000001231 0.000001516 0.000000389 10 6 -0.000003780 0.000003265 0.000002741 11 6 -0.000003439 0.000001933 0.000002040 12 6 -0.000002011 -0.000000313 0.000000484 13 6 0.000000040 -0.000000062 0.000000037 14 6 0.000000853 -0.000001565 -0.000001087 15 6 0.000002854 -0.000001191 -0.000001487 16 6 0.000000630 -0.000002188 -0.000001280 17 6 -0.000000026 -0.000003885 -0.000001930 18 6 0.000000417 -0.000002265 -0.000001249 19 6 0.000000913 0.000001051 -0.000000011 20 6 0.000000579 -0.000001445 -0.000000909 21 6 -0.000000145 -0.000002228 -0.000000961 22 6 0.000000079 -0.000001524 -0.000000748 23 6 0.000000972 0.000000069 -0.000000182 24 6 0.000001646 0.000000920 0.000000062 25 6 0.000001547 0.000000103 -0.000000392 26 6 0.000000246 0.000000684 0.000000256 27 6 0.000001027 0.000002278 0.000000797 28 6 0.000001243 0.000002815 0.000000983 29 6 0.000000551 0.000001857 0.000000754 30 6 -0.000000220 0.000000266 0.000000186 31 6 -0.000000366 -0.000000328 -0.000000026 32 1 -0.000004101 0.000004223 0.000003345 33 1 -0.000003503 0.000001291 0.000001716 34 1 0.000000734 0.000000896 0.000000221 35 1 0.000000338 -0.000002454 -0.000001319 36 1 -0.000000265 -0.000004899 -0.000002325 37 1 -0.000000899 -0.000003458 -0.000001428 38 1 -0.000000596 -0.000002088 -0.000000878 39 1 0.000002321 0.000002174 0.000000329 40 1 0.000002054 0.000000775 -0.000000268 41 1 0.000001519 0.000003047 0.000001034 42 1 0.000000738 0.000002358 0.000000928 43 1 -0.000000729 -0.000000542 -0.000000042 44 1 -0.000002642 -0.000001312 0.000000168 45 1 -0.000002190 -0.000000821 0.000000250 46 1 0.000003447 -0.000000201 -0.000001174 47 1 0.000003516 -0.000002271 -0.000002203 48 1 0.000003117 -0.000000771 -0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004899 RMS 0.000001852 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 0.000000042 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= 1.05D-11 DEPred=-1.26D-11 R=-8.29D-01 Trust test=-8.29D-01 RLast= 2.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.22538383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10638 0.00000 0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 -0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85649 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 -0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 -0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 -0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 -0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 -0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 -0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 -0.00000 0.00000 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-0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.010361D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963337 7.934031 6.651655 2 9 0 -2.033493 10.791877 2.892919 3 9 0 2.330445 9.570807 -0.073266 4 8 0 1.107542 8.410858 4.416139 5 7 0 1.139973 11.152647 5.064387 6 7 0 2.168714 10.875961 5.890143 7 7 0 2.738528 12.508544 4.434589 8 7 0 -0.478879 7.355820 6.488336 9 7 0 3.707002 4.241620 12.056692 10 6 0 3.100262 11.713556 5.476483 11 6 0 1.500079 12.121395 4.200860 12 6 0 -0.086714 10.387102 5.130321 13 6 0 -0.047051 9.169800 4.171173 14 6 0 -1.327769 8.298342 4.357744 15 6 0 -1.293597 7.068917 3.440071 16 6 0 -1.457882 7.852560 5.790815 17 6 0 -2.195262 7.250165 8.027604 18 6 0 -0.874469 7.014133 7.766730 19 6 0 2.936076 4.713951 11.333902 20 6 0 0.108866 6.431826 8.698282 21 6 0 -0.140705 6.388280 10.075660 22 6 0 0.780885 5.823518 10.942993 23 6 0 1.975857 5.299527 10.436785 24 6 0 2.241281 5.346965 9.064413 25 6 0 1.310565 5.910788 8.204368 26 6 0 0.048636 9.668730 2.734307 27 6 0 1.163742 9.371495 1.952158 28 6 0 1.248243 9.869661 0.660844 29 6 0 0.260978 10.664921 0.101212 30 6 0 -0.856148 10.968293 0.872946 31 6 0 -0.940075 10.468411 2.161378 32 1 0 4.072551 11.757414 5.945595 33 1 0 0.833785 12.504615 3.439908 34 1 0 1.010896 8.011578 5.298155 35 1 0 -2.196967 8.913811 4.110619 36 1 0 -2.752082 7.042135 8.928941 37 1 0 -1.053375 6.815272 10.477751 38 1 0 0.587741 5.792774 12.009289 39 1 0 3.170502 4.941042 8.680797 40 1 0 1.505597 5.946006 7.138819 41 1 0 1.961109 8.762116 2.357496 42 1 0 0.371489 11.034037 -0.911226 43 1 0 -1.661416 11.585834 0.492805 44 1 0 -0.929931 11.037489 4.890353 45 1 0 -0.180577 10.044702 6.162644 46 1 0 -0.400344 6.477155 3.649397 47 1 0 -2.176657 6.447444 3.604270 48 1 0 -1.273976 7.375086 2.391707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812483 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668721 4.225583 4.795386 0.000000 5 N 5.451245 3.862164 5.505898 2.817567 0.000000 6 N 5.964294 5.162263 6.106703 3.061945 1.347863 7 N 7.638902 5.300554 5.396071 4.410384 2.188717 8 N 2.556078 5.210598 7.473492 2.814931 4.366258 9 N 9.345680 12.642542 13.320323 9.083930 10.160918 10 C 7.241069 5.820630 5.998642 4.000385 2.080186 11 C 6.592610 3.995555 5.046102 3.737448 1.346784 12 C 4.075167 2.993286 5.795369 2.416991 1.447469 13 C 4.023015 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976823 5.885197 2.438608 3.838770 15 C 3.721657 3.835003 5.633531 2.918730 5.023695 16 C 1.736111 4.167579 7.189662 2.963584 4.262291 17 C 1.717803 6.239783 9.565119 5.029752 5.927379 18 C 2.540271 6.274450 8.847236 4.135900 5.337409 19 C 8.191180 11.527705 12.412869 8.053949 9.164585 20 C 3.985440 7.569808 9.577508 4.821895 6.046034 21 C 4.698979 8.635165 10.919512 6.138332 7.032225 22 C 6.073636 9.869600 11.738879 7.028574 7.942706 23 C 6.757474 10.156314 11.350362 6.832461 7.988766 24 C 6.293041 9.274055 10.067073 5.681483 7.135757 25 C 4.977014 7.951053 9.107970 4.543374 6.112747 26 C 5.237059 2.371049 3.619214 2.352039 2.970235 27 C 6.417504 3.622820 2.345904 2.645219 3.585949 28 C 7.574556 4.074608 1.341414 4.031147 4.587915 29 C 7.795016 3.615845 2.347386 4.941261 5.063952 30 C 6.858606 2.344686 3.605920 4.790697 4.646145 31 C 5.538887 1.354749 4.061481 3.675623 3.636239 32 H 8.038688 6.894553 6.636480 4.725458 3.121263 33 H 6.754531 3.384368 4.815559 4.217442 2.135532 34 H 4.199108 4.773209 5.746700 0.972994 3.152399 35 H 2.829162 2.244248 6.199516 3.356499 4.130040 36 H 2.454819 7.142164 10.642650 6.093890 6.854137 37 H 4.420247 8.619959 11.417844 6.630128 7.275171 38 H 6.774908 10.722411 12.778837 8.048632 8.790044 39 H 7.120350 9.737215 9.938513 5.872200 7.468970 40 H 4.915378 7.350870 8.113798 3.694175 5.616588 41 H 6.586023 4.512588 2.588242 2.256096 3.703533 42 H 8.827700 4.507116 2.584710 5.983616 6.025992 43 H 7.277507 2.555261 4.507296 5.756749 5.379107 44 H 4.107114 2.295195 6.117084 3.357881 2.080397 45 H 3.526729 3.831797 6.739167 2.716427 2.043909 46 H 4.207728 4.675067 5.557527 2.569207 5.122011 47 H 3.480713 4.404613 6.602547 3.911533 5.938932 48 H 4.616657 3.535893 4.887651 3.292838 5.219228 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445107 6.412500 0.000000 9 N 9.187336 11.286117 7.630624 0.000000 10 C 1.319266 1.359560 5.729220 9.974823 0.000000 11 C 2.202693 1.318435 5.644424 11.343521 2.086656 12 C 2.429664 3.600910 3.344648 10.006690 3.469312 13 C 3.282599 4.356151 2.974264 10.028025 4.252071 14 C 4.606274 5.853758 2.479594 10.053840 5.702870 15 C 5.699476 6.843730 3.168280 10.355952 6.710115 16 C 4.722607 6.413065 1.300666 8.886851 5.981870 17 C 6.062956 8.056215 2.307917 7.753813 7.380560 18 C 5.262724 7.371938 1.381134 6.861521 6.567214 19 C 8.257949 10.411303 6.490061 1.157518 9.128570 20 C 5.646145 7.875323 2.466388 5.387253 6.872053 21 C 6.556772 8.807344 3.730869 4.830889 7.746926 22 C 7.279049 9.533167 4.876364 3.507831 8.363898 23 C 7.197622 9.411586 5.083731 2.596176 8.185881 24 C 6.375818 8.542292 4.250993 3.510535 7.358300 25 C 5.544818 7.731799 2.869668 4.834194 6.657063 26 C 3.988915 4.265094 4.440784 11.390524 4.584023 27 C 4.333718 4.299243 5.228581 11.614017 4.653625 28 C 5.404209 4.840021 6.577387 12.945490 5.479079 29 C 6.098829 5.321217 7.231382 14.002406 6.168850 30 C 5.859231 5.289553 6.687668 13.825579 6.115649 31 C 4.871791 4.781396 5.350092 12.581156 5.372581 32 H 2.098721 2.151035 6.354849 9.693621 1.080432 33 H 3.230820 2.148826 6.125854 12.279308 3.148068 34 H 3.145740 4.894197 2.016427 8.195083 4.254632 35 H 5.106458 6.114424 3.321551 10.946519 6.145307 36 H 6.938787 8.956989 3.349986 7.703602 8.245701 37 H 6.922226 9.127524 4.066653 5.637191 8.139937 38 H 8.110624 10.349084 5.836241 3.483979 9.167659 39 H 6.634350 8.688152 4.894488 3.489082 7.492630 40 H 5.128681 7.204158 2.519692 5.651247 6.210551 41 H 4.122018 4.353668 4.999505 10.842390 4.442606 42 H 7.036592 6.029492 8.306981 15.014309 6.979310 43 H 6.656206 5.979010 7.432214 14.713289 6.893979 44 H 3.259949 3.978607 4.038773 10.910609 4.128325 45 H 2.506874 4.192597 2.724912 9.139411 3.744302 46 H 5.565114 6.844465 2.972843 9.620319 6.558383 47 H 6.612052 7.847638 3.467771 10.532167 7.686547 48 H 6.028872 6.828320 4.173119 11.315507 6.890002 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332627 1.550278 0.000000 14 C 4.757843 2.549512 1.560284 0.000000 15 C 5.823311 3.914571 2.549921 1.534528 0.000000 16 C 5.431431 2.956393 2.519684 1.506435 2.483362 17 C 7.213072 4.762416 4.813717 3.913962 4.678815 18 C 6.666186 4.352945 4.273120 3.670948 4.347257 19 C 10.383285 8.933438 8.947532 8.927206 9.260052 20 C 7.384679 5.330367 5.292970 4.938428 5.479194 21 C 8.371025 6.360022 6.527526 6.144267 6.769303 22 C 9.254019 7.440846 7.598726 7.344160 7.883421 23 C 9.254783 7.635193 7.637347 7.540661 7.923009 24 C 8.372361 6.804383 6.617729 6.603141 6.862485 25 C 7.391592 5.607098 5.360126 5.240013 5.551707 26 C 3.205157 2.505047 1.524031 2.531403 3.009771 27 C 3.568155 3.563119 2.535887 3.625758 3.681611 28 C 4.203027 4.693195 3.806574 4.771997 4.693530 29 C 4.523693 5.048763 4.346820 5.122779 5.147419 30 C 4.237507 4.365210 3.842853 4.415301 4.688990 31 C 3.584158 3.090219 2.554047 3.111837 3.649191 32 H 3.129567 4.454425 5.178363 6.606807 7.553489 33 H 1.081597 2.861586 3.525849 4.817413 5.837171 34 H 4.281816 2.622218 1.931533 2.536919 3.106730 35 H 4.895395 2.768312 2.165949 1.093334 2.160867 36 H 8.138459 5.720360 5.872011 4.950007 5.679401 37 H 8.606651 6.502878 6.806572 6.303117 7.046345 38 H 10.092342 8.299575 8.558232 8.276062 8.865634 39 H 8.626565 7.271513 6.969344 7.084821 7.205639 40 H 6.838645 5.127656 4.648708 4.614740 4.772541 41 H 3.859442 3.810868 2.736482 3.877215 3.825180 42 H 5.346913 6.093338 5.429671 6.175237 6.117882 43 H 4.902198 5.042143 4.687620 5.084946 5.405942 44 H 2.748673 1.091606 2.187455 2.818666 4.240889 45 H 3.314492 1.091668 2.179275 2.761066 4.184078 46 H 5.981067 4.192754 2.765394 2.163005 1.091741 47 H 6.787343 4.713555 3.502545 2.171211 1.092239 48 H 5.787561 4.240500 2.809421 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610190 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229740 0.000000 21 C 4.715820 3.026315 2.502251 3.721979 1.400483 22 C 5.972774 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538795 4.937617 3.764482 2.456426 2.420365 25 C 4.154517 3.757127 2.486618 3.724069 1.399826 26 C 3.861387 6.237270 5.764052 10.336353 6.786028 27 C 4.890333 7.259063 6.597022 10.623135 7.434016 28 C 6.140718 8.543340 7.946922 11.972648 8.815742 29 C 6.575366 8.973369 8.566075 12.990131 9.583936 30 C 5.852804 8.173545 7.947325 12.764379 9.096520 31 C 4.503733 6.807732 6.584551 11.501024 7.754057 32 H 6.771818 7.995970 7.091421 8.940683 7.186792 33 H 5.693866 7.604691 7.196173 11.288455 8.065653 34 H 2.522472 4.278913 3.262416 7.142192 3.856182 35 H 2.120273 4.255642 4.327230 9.806262 5.702961 36 H 3.489925 1.079692 2.208382 6.599956 2.934401 37 H 4.817360 2.737930 2.724186 4.589581 2.159709 38 H 6.862704 5.071776 4.650708 2.671082 3.405947 39 H 6.184728 5.877936 4.636271 2.673106 3.405342 40 H 3.772833 4.023323 2.683259 4.600321 2.149140 41 H 4.929956 7.191074 6.352618 9.895153 7.004757 42 H 7.641057 10.040348 9.644634 14.016553 10.657953 43 H 6.484418 8.709548 8.627266 13.634115 9.850257 44 H 3.351617 5.078113 4.946111 9.821021 6.065604 45 H 2.564225 3.917457 3.498418 8.054337 4.423360 46 H 2.756047 4.794577 4.179183 8.561087 5.074701 47 H 2.696659 4.495619 4.398057 9.428269 5.583263 48 H 3.437404 5.712067 5.401923 10.235675 6.524943 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043175 9.094195 9.062686 7.972176 6.755455 27 C 8.751710 9.673150 9.446128 8.242699 7.147599 28 C 10.133507 11.059489 10.815941 9.594836 8.519467 29 C 10.860046 11.885020 11.770825 10.608545 9.453282 30 C 10.304287 11.426042 11.472671 10.406418 9.166393 31 C 8.939928 10.082336 10.183436 9.165267 7.896521 32 H 7.977253 8.427347 8.140714 7.360329 6.849355 33 H 9.077025 10.046698 10.108111 9.211300 8.148985 34 H 5.175504 6.058441 5.889982 4.774800 3.598499 35 H 6.796192 8.068386 8.396183 7.547218 6.170876 36 H 2.926052 4.245385 5.259628 5.275001 4.279025 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344026 9.150904 8.790031 7.531566 6.537522 42 H 11.939726 12.955293 12.815457 11.634100 10.498743 43 H 11.007191 12.180951 12.313819 11.297212 10.025319 44 H 7.008954 8.169874 8.492980 7.737016 6.502737 45 H 5.355624 6.449383 6.740562 6.029460 4.845760 46 H 6.432120 7.417486 7.287097 6.130083 4.898546 47 H 6.784356 7.936826 8.077398 7.109317 5.797381 48 H 7.829510 8.930527 8.921471 7.809950 6.527714 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555796 5.486466 6.282430 7.062467 7.116639 33 H 3.025983 3.484066 3.852007 3.854799 3.435907 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739867 4.020298 4.968307 5.018289 4.062170 36 H 7.288108 8.332773 9.610356 10.006593 9.160150 37 H 8.325718 9.172547 10.535578 11.145397 10.466077 38 H 10.066726 10.690411 12.076609 12.870388 12.364827 39 H 8.213272 8.302444 9.607602 10.716221 10.653835 40 H 5.948204 6.225133 7.577959 8.564177 8.370327 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734891 3.973914 4.898675 4.949034 4.018681 45 H 3.456499 4.470860 5.687000 6.109058 5.412053 46 H 3.350391 3.701916 4.812316 5.528502 5.299693 47 H 4.010667 4.736857 5.666151 6.000049 5.444442 48 H 2.669734 3.181402 3.947199 4.292489 3.923308 31 32 33 34 35 31 C 0.000000 32 H 6.411570 0.000000 33 H 2.987866 4.162497 0.000000 34 H 4.436404 4.881003 4.865370 0.000000 35 H 2.792150 7.124610 4.746492 3.537605 0.000000 36 H 7.798888 8.815318 8.533851 5.318124 5.198803 37 H 9.084070 8.440398 9.244524 5.702682 6.800885 38 H 11.008049 9.191802 10.887774 7.081065 8.937810 39 H 9.484275 7.399862 9.493935 5.053153 8.091918 40 H 7.156002 6.464171 7.559671 2.810580 5.629106 41 H 3.371465 5.128787 4.055709 3.180202 4.515091 42 H 3.388367 7.825415 4.616133 6.935453 6.025882 43 H 2.133800 7.914590 3.969333 6.558044 4.529360 44 H 2.787697 5.163007 2.714211 3.617906 2.592948 45 H 4.094691 4.590162 3.807019 2.510088 3.091205 46 H 4.293673 7.291121 6.156073 2.657905 3.062331 47 H 4.447387 8.528200 6.766025 3.933988 2.517889 48 H 3.119808 7.773048 5.643886 3.751427 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309954 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289131 4.958116 4.298251 0.000000 40 H 4.746986 4.295629 4.958571 2.481846 0.000000 41 H 8.267793 8.877829 10.191184 7.486479 5.567675 42 H 11.068915 12.228533 13.944795 11.703246 9.590489 43 H 9.643814 11.082740 13.086163 11.599306 9.274003 44 H 5.966011 7.004382 8.971600 8.267265 6.075409 45 H 4.824982 5.459958 7.269970 6.604405 4.538216 46 H 5.807191 6.867838 8.445857 6.358111 4.011334 47 H 5.388590 6.974368 8.872139 7.525456 5.128691 48 H 6.710521 8.108401 9.923084 8.076547 5.683605 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466632 5.945757 4.491568 0.000000 45 H 4.550933 7.164021 6.059294 1.779292 0.000000 46 H 3.530795 6.493087 6.136201 4.755742 4.369450 47 H 4.902373 6.922398 6.029074 4.927155 4.844572 48 H 3.520056 5.196618 4.635335 4.446886 4.747877 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722976 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1213566408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000004 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2411 2069. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1364. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3173 2670. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000019 -0.000004310 -0.000002121 2 9 -0.000001181 -0.000001834 -0.000000564 3 9 0.000002020 0.000004351 0.000001488 4 8 0.000000726 0.000001262 0.000000344 5 7 -0.000002835 0.000001114 0.000001368 6 7 -0.000002913 0.000001836 0.000001777 7 7 -0.000004037 0.000003195 0.000002899 8 7 0.000000750 -0.000001377 -0.000000876 9 7 0.000001214 0.000001626 0.000000427 10 6 -0.000003760 0.000003291 0.000002792 11 6 -0.000003667 0.000001903 0.000002082 12 6 -0.000002056 -0.000000440 0.000000444 13 6 -0.000000038 0.000000100 0.000000021 14 6 0.000000929 -0.000001530 -0.000001038 15 6 0.000002876 -0.000001164 -0.000001441 16 6 0.000000604 -0.000002237 -0.000001302 17 6 0.000000006 -0.000003914 -0.000001912 18 6 0.000000428 -0.000002259 -0.000001249 19 6 0.000001184 0.000000778 0.000000170 20 6 0.000000578 -0.000001465 -0.000000855 21 6 -0.000000185 -0.000002193 -0.000001109 22 6 -0.000000025 -0.000001436 -0.000000678 23 6 0.000000844 0.000000177 -0.000000208 24 6 0.000001661 0.000000908 -0.000000156 25 6 0.000001419 0.000000129 -0.000000425 26 6 0.000000257 0.000000659 0.000000246 27 6 0.000001034 0.000002227 0.000000773 28 6 0.000001097 0.000002830 0.000001098 29 6 0.000000625 0.000001871 0.000000721 30 6 -0.000000185 0.000000280 0.000000195 31 6 -0.000000361 -0.000000290 -0.000000011 32 1 -0.000004072 0.000004192 0.000003317 33 1 -0.000003524 0.000001348 0.000001743 34 1 0.000000681 0.000000846 0.000000187 35 1 0.000000342 -0.000002492 -0.000001319 36 1 -0.000000245 -0.000004863 -0.000002307 37 1 -0.000000885 -0.000003428 -0.000001428 38 1 -0.000000564 -0.000002059 -0.000000827 39 1 0.000002362 0.000002136 0.000000335 40 1 0.000002048 0.000000751 -0.000000256 41 1 0.000001501 0.000003023 0.000001018 42 1 0.000000736 0.000002372 0.000000945 43 1 -0.000000724 -0.000000518 -0.000000040 44 1 -0.000002580 -0.000001288 0.000000179 45 1 -0.000002197 -0.000000844 0.000000284 46 1 0.000003462 -0.000000207 -0.000001171 47 1 0.000003512 -0.000002277 -0.000002210 48 1 0.000003121 -0.000000779 -0.000001349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004863 RMS 0.000001850 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 0.000000083 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= -4.09D-12 DEPred=-5.01D-12 R= 8.17D-01 Trust test= 8.17D-01 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.59866303D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.764135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963340 7.934016 6.651643 2 9 0 -2.033486 10.791882 2.892935 3 9 0 2.330447 9.570834 -0.073265 4 8 0 1.107543 8.410833 4.416124 5 7 0 1.139976 11.152629 5.064387 6 7 0 2.168742 10.875925 5.890106 7 7 0 2.738501 12.508563 4.434592 8 7 0 -0.478882 7.355801 6.488327 9 7 0 3.707002 4.241663 12.056715 10 6 0 3.100271 11.713543 5.476450 11 6 0 1.500049 12.121411 4.200885 12 6 0 -0.086704 10.387075 5.130331 13 6 0 -0.047048 9.169784 4.171169 14 6 0 -1.327767 8.298326 4.357734 15 6 0 -1.293594 7.068905 3.440057 16 6 0 -1.457883 7.852541 5.790804 17 6 0 -2.195266 7.250154 8.027595 18 6 0 -0.874473 7.014120 7.766722 19 6 0 2.936074 4.713980 11.333919 20 6 0 0.108861 6.431821 8.698280 21 6 0 -0.140698 6.388314 10.075661 22 6 0 0.780894 5.823563 10.943000 23 6 0 1.975854 5.299544 10.436794 24 6 0 2.241265 5.346942 9.064418 25 6 0 1.310549 5.910755 8.204368 26 6 0 0.048638 9.668730 2.734309 27 6 0 1.163744 9.371500 1.952157 28 6 0 1.248246 9.869682 0.660848 29 6 0 0.260984 10.664952 0.101226 30 6 0 -0.856141 10.968318 0.872964 31 6 0 -0.940069 10.468421 2.161390 32 1 0 4.072572 11.757394 5.945536 33 1 0 0.833730 12.504650 3.439964 34 1 0 1.010901 8.011551 5.298139 35 1 0 -2.196964 8.913797 4.110610 36 1 0 -2.752086 7.042129 8.928934 37 1 0 -1.053358 6.815331 10.477749 38 1 0 0.587760 5.792851 12.009299 39 1 0 3.170478 4.940997 8.680805 40 1 0 1.505571 5.945944 7.138816 41 1 0 1.961109 8.762113 2.357486 42 1 0 0.371497 11.034081 -0.911207 43 1 0 -1.661406 11.585867 0.492830 44 1 0 -0.929927 11.037461 4.890378 45 1 0 -0.180554 10.044665 6.162651 46 1 0 -0.400344 6.477141 3.649383 47 1 0 -2.176657 6.447433 3.604250 48 1 0 -1.273970 7.375078 2.391694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812475 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668725 4.225584 4.795384 0.000000 5 N 5.451244 3.862150 5.505885 2.817577 0.000000 6 N 5.964313 5.162249 6.106652 3.061934 1.347863 7 N 7.638900 5.300524 5.396067 4.410414 2.188717 8 N 2.556078 5.210594 7.473499 2.814936 4.366258 9 N 9.345680 12.642525 13.320337 9.083931 10.160892 10 C 7.241083 5.820607 5.998597 4.000394 2.080186 11 C 6.592597 3.995528 5.046123 3.737482 1.346784 12 C 4.075159 2.993287 5.795367 2.416992 1.447469 13 C 4.023013 2.865488 4.881449 1.403242 2.477608 14 C 2.840746 2.976827 5.885199 2.438607 3.838771 15 C 3.721660 3.835015 5.633539 2.918722 5.023695 16 C 1.736111 4.167577 7.189666 2.963587 4.262293 17 C 1.717803 6.239771 9.565123 5.029757 5.927373 18 C 2.540270 6.274440 8.847243 4.135905 5.337403 19 C 8.191179 11.527689 12.412882 8.053951 9.164561 20 C 3.985440 7.569796 9.577518 4.821900 6.046023 21 C 4.698978 8.635138 10.919509 6.138326 7.032189 22 C 6.073635 9.869574 11.738878 7.028570 7.942668 23 C 6.757474 10.156299 11.350375 6.832464 7.988746 24 C 6.293040 9.274054 10.067099 5.681497 7.135761 25 C 4.977013 7.951056 9.107995 4.543391 6.112759 26 C 5.237056 2.371049 3.619214 2.352038 2.970226 27 C 6.417504 3.622820 2.345904 2.645217 3.585940 28 C 7.574555 4.074608 1.341414 4.031145 4.587901 29 C 7.795013 3.615845 2.347386 4.941260 5.063934 30 C 6.858601 2.344686 3.605920 4.790696 4.646126 31 C 5.538881 1.354749 4.061480 3.675623 3.636223 32 H 8.038710 6.894529 6.636416 4.725460 3.121263 33 H 6.754504 3.384337 4.815623 4.217487 2.135532 34 H 4.199116 4.773210 5.746698 0.972994 3.152407 35 H 2.829161 2.244251 6.199513 3.356498 4.130040 36 H 2.454820 7.142151 10.642654 6.093894 6.854129 37 H 4.420246 8.619920 11.417829 6.630115 7.275119 38 H 6.774908 10.722376 12.778829 8.048622 8.789992 39 H 7.120349 9.737224 9.938550 5.872220 7.468988 40 H 4.915377 7.350887 8.113837 3.694206 5.616625 41 H 6.586024 4.512588 2.588241 2.256094 3.703530 42 H 8.827697 4.507116 2.584710 5.983615 6.025972 43 H 7.277501 2.555260 4.507296 5.756748 5.379087 44 H 4.107091 2.295197 6.117090 3.357882 2.080395 45 H 3.526733 3.831806 6.739162 2.716424 2.043910 46 H 4.207731 4.675078 5.557541 2.569199 5.122013 47 H 3.480718 4.404623 6.602556 3.911528 5.938933 48 H 4.616660 3.535910 4.887657 3.292827 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445115 6.412514 0.000000 9 N 9.187314 11.286115 7.630624 0.000000 10 C 1.319266 1.359560 5.729236 9.974819 0.000000 11 C 2.202693 1.318435 5.644430 11.343507 2.086656 12 C 2.429665 3.600909 3.344634 10.006653 3.469312 13 C 3.282589 4.356159 2.974262 10.028016 4.252068 14 C 4.606273 5.853763 2.479594 10.053841 5.702872 15 C 5.699466 6.843740 3.168283 10.355967 6.710113 16 C 4.722618 6.413072 1.300666 8.886851 5.981883 17 C 6.062973 8.056215 2.307917 7.753812 7.380576 18 C 5.262735 7.371945 1.381134 6.861521 6.567230 19 C 8.257932 10.411304 6.490061 1.157518 9.128569 20 C 5.646149 7.875330 2.466388 5.387253 6.872067 21 C 6.556755 8.807320 3.730866 4.830888 7.746915 22 C 7.279027 9.533144 4.876362 3.507831 8.363884 23 C 7.197611 9.411590 5.083730 2.596176 8.185885 24 C 6.375827 8.542327 4.250995 3.510536 7.358330 25 C 5.544837 7.731839 2.869672 4.834194 6.657101 26 C 3.988886 4.265088 4.440785 11.390519 4.584000 27 C 4.333678 4.299245 5.228585 11.614021 4.653595 28 C 5.404163 4.840010 6.577392 12.945496 5.479036 29 C 6.098785 5.321189 7.231385 14.002406 6.168802 30 C 5.859195 5.289518 6.687669 13.825573 6.115606 31 C 4.871764 4.781370 5.350091 12.581146 5.372550 32 H 2.098721 2.151035 6.354870 9.693625 1.080432 33 H 3.230820 2.148826 6.125856 12.279293 3.148068 34 H 3.145736 4.894224 2.016435 8.195082 4.254645 35 H 5.106461 6.114419 3.321551 10.946517 6.145307 36 H 6.938805 8.956984 3.349986 7.703599 8.245716 37 H 6.922197 9.127477 4.066647 5.637191 8.139908 38 H 8.110590 10.349042 5.836238 3.483978 9.167629 39 H 6.634368 8.688209 4.894493 3.489082 7.492676 40 H 5.128721 7.204228 2.519700 5.651248 6.210614 41 H 4.121979 4.353687 4.999511 10.842400 4.442585 42 H 7.036545 6.029459 8.306985 15.014311 6.979258 43 H 6.656173 5.978966 7.432214 14.713278 6.893935 44 H 3.259954 3.978598 4.038749 10.910562 4.128324 45 H 2.506884 4.192597 2.724895 9.139361 3.744308 46 H 5.565100 6.844483 2.972847 9.620337 6.558383 47 H 6.612047 7.847646 3.467776 10.532190 7.686548 48 H 6.028854 6.828325 4.173121 11.315521 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332641 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823325 3.914570 2.549920 1.534528 0.000000 16 C 5.431433 2.956387 2.519683 1.506435 2.483362 17 C 7.213058 4.762399 4.813714 3.913962 4.678821 18 C 6.666181 4.352926 4.273116 3.670948 4.347263 19 C 10.383273 8.933403 8.947523 8.927207 9.260065 20 C 7.384673 5.330341 5.292965 4.938429 5.479203 21 C 8.370988 6.359976 6.527508 6.144263 6.769314 22 C 9.253983 7.440800 7.598709 7.344157 7.883434 23 C 9.254774 7.635161 7.637339 7.540662 7.923021 24 C 8.372383 6.804369 6.617733 6.603146 6.862494 25 C 7.391620 5.607091 5.360133 5.240019 5.551714 26 C 3.205165 2.505046 1.524031 2.531404 3.009777 27 C 3.568177 3.563117 2.535887 3.625759 3.681617 28 C 4.203040 4.693193 3.806573 4.771998 4.693539 29 C 4.523688 5.048761 4.346820 5.122783 5.147432 30 C 4.237489 4.365209 3.842853 4.415304 4.689004 31 C 3.584144 3.090219 2.554047 3.111840 3.649202 32 H 3.129568 4.454426 5.178356 6.606809 7.553482 33 H 1.081597 2.861584 3.525871 4.817420 5.837194 34 H 4.281843 2.622214 1.931532 2.536921 3.106726 35 H 4.895390 2.768317 2.165949 1.093334 2.160867 36 H 8.138440 5.720342 5.872007 4.950008 5.679408 37 H 8.606590 6.502819 6.806545 6.303107 7.046355 38 H 10.092288 8.299518 8.558209 8.276056 8.865648 39 H 8.626607 7.271510 6.969356 7.084829 7.205648 40 H 6.838703 5.127670 4.648730 4.614750 4.772545 41 H 3.859479 3.810867 2.736482 3.877215 3.825180 42 H 5.346905 6.093336 5.429672 6.175240 6.117896 43 H 4.902170 5.042142 4.687621 5.084950 5.405957 44 H 2.748660 1.091605 2.187454 2.818660 4.240887 45 H 3.314488 1.091668 2.179276 2.761073 4.184080 46 H 5.981089 4.192751 2.765394 2.163005 1.091741 47 H 6.787353 4.713555 3.502545 2.171211 1.092239 48 H 5.787575 4.240502 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610190 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026317 2.502250 3.721979 1.400482 22 C 5.972771 4.403667 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486618 3.724069 1.399826 26 C 3.861388 6.237266 5.764050 10.336349 6.786026 27 C 4.890336 7.259064 6.597025 10.623140 7.434021 28 C 6.140720 8.543340 7.946925 11.972654 8.815747 29 C 6.575367 8.973368 8.566076 12.990132 9.583938 30 C 5.852804 8.173540 7.947322 12.764373 9.096516 31 C 4.503733 6.807725 6.584546 11.501015 7.754052 32 H 6.771836 7.995998 7.091447 8.940692 7.186816 33 H 5.693862 7.604663 7.196159 11.288441 8.065641 34 H 2.522479 4.278921 3.262424 7.142192 3.856187 35 H 2.120273 4.255641 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817353 2.737934 2.724185 4.589582 2.159709 38 H 6.862700 5.071778 4.650708 2.671082 3.405947 39 H 6.184732 5.877933 4.636271 2.673106 3.405342 40 H 3.772838 4.023319 2.683259 4.600322 2.149140 41 H 4.929959 7.191078 6.352624 9.895164 7.004765 42 H 7.641059 10.040346 9.644635 14.016556 10.657955 43 H 6.484418 8.709540 8.627261 13.634106 9.850250 44 H 3.351600 5.078081 4.946079 9.820976 6.065567 45 H 2.564225 3.917444 3.498395 8.054289 4.423326 46 H 2.756048 4.794584 4.179190 8.561105 5.074712 47 H 2.696661 4.495630 4.398066 9.428290 5.583276 48 H 3.437404 5.712073 5.401927 10.235687 6.524951 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043160 9.094181 9.062683 7.972186 6.755467 27 C 8.751702 9.673144 9.446133 8.242717 7.147619 28 C 10.133498 11.059483 10.815947 9.594856 8.519488 29 C 10.860033 11.885008 11.770826 10.608561 9.453300 30 C 10.304268 11.426024 11.472666 10.406427 9.166405 31 C 8.939907 10.082316 10.183428 9.165273 7.896530 32 H 7.977255 8.427346 8.140729 7.360368 6.849401 33 H 9.076979 10.046655 10.108098 9.211321 8.149009 34 H 5.175500 6.058437 5.889983 4.774809 3.598514 35 H 6.796185 8.068379 8.396181 7.547222 6.170880 36 H 2.926056 4.245387 5.259626 5.274995 4.279019 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344023 9.150903 8.790041 7.531588 6.537545 42 H 11.939714 12.955282 12.815460 11.634118 10.498762 43 H 11.007168 12.180929 12.313811 11.297219 10.025329 44 H 7.008894 8.169815 8.492937 7.736994 6.502720 45 H 5.355570 6.449327 6.740517 6.029433 4.845741 46 H 6.432135 7.417503 7.287113 6.130095 4.898555 47 H 6.784377 7.936849 8.077416 7.109329 5.797388 48 H 7.829518 8.930538 8.921482 7.809960 6.527722 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720080 2.392786 1.384552 32 H 5.555767 5.486425 6.282372 7.062407 7.116589 33 H 3.026015 3.484123 3.852060 3.854828 3.435909 34 H 3.200845 3.615027 5.001344 5.883095 5.640079 35 H 2.739865 4.020295 4.968304 5.018287 4.062169 36 H 7.288104 8.332773 9.610357 10.006590 9.160143 37 H 8.325692 9.172528 10.535558 11.145371 10.466045 38 H 10.066704 10.690398 12.076595 12.870367 12.364800 39 H 8.213291 8.302472 9.607633 10.716248 10.653855 40 H 5.948232 6.225167 7.577994 8.564210 8.370354 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734895 3.973919 4.898680 4.949041 4.018687 45 H 3.456500 4.470856 5.686997 6.109058 5.412056 46 H 3.350400 3.701927 4.812330 5.528519 5.299710 47 H 4.010672 4.736861 5.666160 6.000061 5.444455 48 H 2.669741 3.181405 3.947208 4.292504 3.923327 31 32 33 34 35 31 C 0.000000 32 H 6.411535 0.000000 33 H 2.987866 4.162497 0.000000 34 H 4.436404 4.881014 4.865402 0.000000 35 H 2.792150 7.124611 4.746483 3.537608 0.000000 36 H 7.798880 8.815347 8.533815 5.318131 5.198802 37 H 9.084037 8.440385 9.244451 5.702672 6.800872 38 H 11.008021 9.191785 10.887711 7.081056 8.937801 39 H 9.484291 7.399915 9.493979 5.053168 8.091925 40 H 7.156026 6.464237 7.559728 2.810609 5.629116 41 H 3.371464 5.128751 4.055777 3.180200 4.515088 42 H 3.388367 7.825348 4.616159 6.935452 6.025881 43 H 2.133801 7.914539 3.969316 6.558044 4.529361 44 H 2.787702 5.163008 2.714191 3.617901 2.592946 45 H 4.094694 4.590170 3.807010 2.510079 3.091221 46 H 4.293686 7.291116 6.156108 2.657898 3.062331 47 H 4.447397 8.528198 6.766040 3.933986 2.517889 48 H 3.119824 7.773030 5.643915 3.751420 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309966 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289124 4.958116 4.298251 0.000000 40 H 4.746977 4.295629 4.958571 2.481847 0.000000 41 H 8.267797 8.877817 10.191177 7.486511 5.567713 42 H 11.068912 12.228507 13.944775 11.703275 9.590523 43 H 9.643805 11.082704 13.086131 11.599324 9.274028 44 H 5.965976 7.004308 8.971529 8.267255 6.075414 45 H 4.824968 5.459895 7.269905 6.604387 4.538218 46 H 5.807199 6.867852 8.445875 6.358122 4.011337 47 H 5.388602 6.974391 8.872166 7.525463 5.128689 48 H 6.710528 8.108408 9.923095 8.076557 5.683611 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945764 4.491574 0.000000 45 H 4.550927 7.164020 6.059298 1.779292 0.000000 46 H 3.530800 6.493106 6.136219 4.755738 4.369446 47 H 4.902374 6.922412 6.029089 4.927151 4.844576 48 H 3.520052 5.196635 4.635357 4.446891 4.747881 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367502 0.0722977 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218680731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000043 -0.000001 -0.000001 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2671. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2930 2771. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000076 -0.000004270 -0.000002074 2 9 -0.000001195 -0.000001872 -0.000000440 3 9 0.000001846 0.000004362 0.000001620 4 8 0.000000777 0.000001344 0.000000587 5 7 -0.000003013 0.000000999 0.000001633 6 7 -0.000003085 0.000002198 0.000002016 7 7 -0.000004139 0.000003386 0.000003023 8 7 0.000000901 -0.000001292 -0.000000939 9 7 0.000001188 0.000001494 0.000000361 10 6 -0.000003686 0.000003049 0.000002527 11 6 -0.000003202 0.000001703 0.000001754 12 6 -0.000001904 -0.000000208 0.000000382 13 6 0.000000109 -0.000000154 -0.000000008 14 6 0.000000813 -0.000001590 -0.000001063 15 6 0.000002885 -0.000001212 -0.000001550 16 6 0.000000607 -0.000002205 -0.000001192 17 6 0.000000035 -0.000003909 -0.000001954 18 6 0.000000432 -0.000002218 -0.000001293 19 6 0.000001138 0.000000998 0.000000182 20 6 0.000000583 -0.000001418 -0.000000941 21 6 -0.000000141 -0.000002251 -0.000000976 22 6 -0.000000156 -0.000001404 -0.000000731 23 6 0.000000952 0.000000045 -0.000000254 24 6 0.000001646 0.000000963 -0.000000143 25 6 0.000001528 0.000000157 -0.000000370 26 6 0.000000153 0.000000643 0.000000240 27 6 0.000000978 0.000002282 0.000000821 28 6 0.000001392 0.000002822 0.000000815 29 6 0.000000529 0.000001845 0.000000816 30 6 -0.000000252 0.000000292 0.000000179 31 6 -0.000000337 -0.000000330 -0.000000091 32 1 -0.000004100 0.000004207 0.000003349 33 1 -0.000003545 0.000001348 0.000001725 34 1 0.000000704 0.000000849 0.000000241 35 1 0.000000283 -0.000002461 -0.000001324 36 1 -0.000000305 -0.000004913 -0.000002359 37 1 -0.000000897 -0.000003494 -0.000001414 38 1 -0.000000599 -0.000002109 -0.000000835 39 1 0.000002362 0.000002150 0.000000325 40 1 0.000002069 0.000000750 -0.000000250 41 1 0.000001523 0.000003042 0.000001025 42 1 0.000000745 0.000002357 0.000000920 43 1 -0.000000721 -0.000000544 -0.000000037 44 1 -0.000002688 -0.000001284 0.000000201 45 1 -0.000002193 -0.000000942 0.000000195 46 1 0.000003416 -0.000000199 -0.000001150 47 1 0.000003511 -0.000002256 -0.000002207 48 1 0.000003128 -0.000000750 -0.000001344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004913 RMS 0.000001852 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 0.000000066 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= -3.64D-12 DEPred=-3.76D-11 R= 9.66D-02 Trust test= 9.66D-02 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-6.98154908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616926D-03 Quartic linear search produced a step of -0.52771. Iteration 1 RMS(Cart)= 0.00001637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 -0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 0.00000 -0.00000 0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 -0.00000 0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 -0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 -0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 -0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 -0.00000 0.00000 -0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 0.00000 1.92699 A13 2.14270 -0.00000 -0.00000 0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85650 0.00000 -0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91876 -0.00000 -0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00387 D101 -3.10763 -0.00000 -0.00000 0.00000 -0.00000 -3.10763 D102 0.02451 -0.00000 -0.00000 0.00000 -0.00000 0.02451 D103 -0.00061 -0.00000 -0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 0.00000 0.00000 -0.00000 0.00000 3.10529 D107 -3.12983 -0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 0.00000 -0.00000 0.00000 3.13847 D117 -0.00019 -0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 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=-1.142250D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963339 7.934021 6.651647 2 9 0 -2.033490 10.791882 2.892930 3 9 0 2.330440 9.570822 -0.073270 4 8 0 1.107542 8.410844 4.416128 5 7 0 1.139976 11.152632 5.064392 6 7 0 2.168726 10.875934 5.890133 7 7 0 2.738523 12.508541 4.434599 8 7 0 -0.478881 7.355808 6.488328 9 7 0 3.707006 4.241656 12.056707 10 6 0 3.100269 11.713536 5.476477 11 6 0 1.500072 12.121395 4.200877 12 6 0 -0.086710 10.387085 5.130326 13 6 0 -0.047051 9.169790 4.171169 14 6 0 -1.327769 8.298332 4.357736 15 6 0 -1.293596 7.068910 3.440060 16 6 0 -1.457883 7.852548 5.790807 17 6 0 -2.195265 7.250159 8.027597 18 6 0 -0.874471 7.014125 7.766723 19 6 0 2.936078 4.713977 11.333912 20 6 0 0.108864 6.431825 8.698279 21 6 0 -0.140703 6.388297 10.075658 22 6 0 0.780889 5.823544 10.942996 23 6 0 1.975858 5.299543 10.436790 24 6 0 2.241277 5.346962 9.064417 25 6 0 1.310560 5.910777 8.204368 26 6 0 0.048635 9.668731 2.734307 27 6 0 1.163739 9.371497 1.952154 28 6 0 1.248240 9.869674 0.660843 29 6 0 0.260977 10.664941 0.101219 30 6 0 -0.856147 10.968310 0.872957 31 6 0 -0.940073 10.468419 2.161385 32 1 0 4.072562 11.757388 5.945579 33 1 0 0.833769 12.504627 3.439939 34 1 0 1.010897 8.011561 5.298143 35 1 0 -2.196967 8.913802 4.110612 36 1 0 -2.752084 7.042133 8.928936 37 1 0 -1.053370 6.815298 10.477747 38 1 0 0.587749 5.792815 12.009293 39 1 0 3.170495 4.941032 8.680803 40 1 0 1.505588 5.945981 7.138817 41 1 0 1.961105 8.762112 2.357486 42 1 0 0.371489 11.034065 -0.911216 43 1 0 -1.661413 11.585857 0.492821 44 1 0 -0.929927 11.037474 4.890366 45 1 0 -0.180569 10.044678 6.162647 46 1 0 -0.400346 6.477147 3.649386 47 1 0 -2.176658 6.447438 3.604255 48 1 0 -1.273973 7.375082 2.391696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812478 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668723 4.225583 4.795386 0.000000 5 N 5.451241 3.862159 5.505896 2.817570 0.000000 6 N 5.964297 5.162258 6.106688 3.061938 1.347863 7 N 7.638898 5.300544 5.396073 4.410393 2.188717 8 N 2.556078 5.210595 7.473496 2.814934 4.366253 9 N 9.345680 12.642530 13.320333 9.083930 10.160891 10 C 7.241070 5.820622 5.998629 4.000385 2.080186 11 C 6.592602 3.995546 5.046114 3.737459 1.346784 12 C 4.075161 2.993285 5.795370 2.416991 1.447469 13 C 4.023013 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976826 5.885197 2.438608 3.838770 15 C 3.721659 3.835012 5.633533 2.918726 5.023695 16 C 1.736111 4.167577 7.189663 2.963586 4.262289 17 C 1.717803 6.239774 9.565120 5.029754 5.927370 18 C 2.540270 6.274443 8.847240 4.135902 5.337399 19 C 8.191179 11.527694 12.412878 8.053950 9.164559 20 C 3.985440 7.569799 9.577514 4.821897 6.046019 21 C 4.698978 8.635149 10.919513 6.138330 7.032199 22 C 6.073635 9.869584 11.738880 7.028572 7.942677 23 C 6.757474 10.156303 11.350371 6.832462 7.988743 24 C 6.293041 9.274052 10.067088 5.681489 7.135745 25 C 4.977015 7.951052 9.107984 4.543381 6.112740 26 C 5.237056 2.371049 3.619214 2.352039 2.970233 27 C 6.417503 3.622820 2.345904 2.645218 3.585948 28 C 7.574555 4.074608 1.341414 4.031147 4.587912 29 C 7.795013 3.615845 2.347386 4.941261 5.063947 30 C 6.858603 2.344686 3.605920 4.790696 4.646139 31 C 5.538883 1.354749 4.061480 3.675623 3.636234 32 H 8.038692 6.894544 6.636460 4.725455 3.121263 33 H 6.754519 3.384359 4.815586 4.217458 2.135532 34 H 4.199112 4.773209 5.746700 0.972994 3.152400 35 H 2.829161 2.244251 6.199513 3.356499 4.130041 36 H 2.454820 7.142154 10.642651 6.093892 6.854126 37 H 4.420245 8.619937 11.417838 6.630123 7.275139 38 H 6.774907 10.722390 12.778835 8.048628 8.790008 39 H 7.120350 9.737217 9.938533 5.872208 7.468963 40 H 4.915379 7.350877 8.113818 3.694188 5.616593 41 H 6.586023 4.512588 2.588241 2.256096 3.703535 42 H 8.827697 4.507116 2.584710 5.983616 6.025987 43 H 7.277503 2.555261 4.507296 5.756749 5.379100 44 H 4.107103 2.295194 6.117087 3.357882 2.080396 45 H 3.526727 3.831798 6.739166 2.716426 2.043910 46 H 4.207730 4.675075 5.557534 2.569203 5.122011 47 H 3.480717 4.404620 6.602549 3.911531 5.938932 48 H 4.616660 3.535905 4.887651 3.292831 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445103 6.412500 0.000000 9 N 9.187305 11.286092 7.630624 0.000000 10 C 1.319266 1.359560 5.729219 9.974796 0.000000 11 C 2.202693 1.318435 5.644422 11.343496 2.086656 12 C 2.429664 3.600910 3.344639 10.006664 3.469312 13 C 3.282594 4.356154 2.974262 10.028018 4.252069 14 C 4.606272 5.853760 2.479594 10.053841 5.702869 15 C 5.699470 6.843733 3.168282 10.355964 6.710112 16 C 4.722608 6.413065 1.300666 8.886851 5.981872 17 C 6.062954 8.056208 2.307917 7.753812 7.380557 18 C 5.262718 7.371932 1.381134 6.861522 6.567210 19 C 8.257922 10.411281 6.490062 1.157518 9.128545 20 C 5.646133 7.875313 2.466388 5.387253 6.872044 21 C 6.556750 8.807320 3.730868 4.830888 7.746905 22 C 7.279022 9.533140 4.876363 3.507831 8.363873 23 C 7.197598 9.411568 5.083731 2.596176 8.185861 24 C 6.375803 8.542288 4.250994 3.510536 7.358291 25 C 5.544810 7.731800 2.869670 4.834194 6.657061 26 C 3.988905 4.265093 4.440784 11.390521 4.584015 27 C 4.333705 4.299246 5.228583 11.614020 4.653616 28 C 5.404195 4.840020 6.577389 12.945494 5.479066 29 C 6.098814 5.321210 7.231384 14.002406 6.168835 30 C 5.859219 5.289543 6.687668 13.825575 6.115635 31 C 4.871782 4.781388 5.350092 12.581149 5.372570 32 H 2.098721 2.151035 6.354850 9.693592 1.080432 33 H 3.230820 2.148826 6.125852 12.279286 3.148068 34 H 3.145735 4.894204 2.016431 8.195082 4.254632 35 H 5.106459 6.114424 3.321551 10.946518 6.145307 36 H 6.938784 8.956978 3.349986 7.703600 8.245697 37 H 6.922201 9.127492 4.066651 5.637191 8.139911 38 H 8.110592 10.349048 5.836240 3.483979 9.167627 39 H 6.634338 8.688156 4.894491 3.489083 7.492627 40 H 5.128683 7.204173 2.519695 5.651248 6.210561 41 H 4.122007 4.353677 4.999508 10.842397 4.442601 42 H 7.036576 6.029483 8.306983 15.014310 6.979294 43 H 6.656194 5.978996 7.432214 14.713282 6.893964 44 H 3.259951 3.978604 4.038761 10.910579 4.128325 45 H 2.506878 4.192597 2.724900 9.139379 3.744304 46 H 5.565106 6.844471 2.972846 9.620333 6.558380 47 H 6.612048 7.847640 3.467775 10.532185 7.686545 48 H 6.028863 6.828322 4.173121 11.315517 6.889996 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332632 1.550278 0.000000 14 C 4.757846 2.549513 1.560284 0.000000 15 C 5.823317 3.914571 2.549920 1.534528 0.000000 16 C 5.431430 2.956389 2.519683 1.506435 2.483362 17 C 7.213060 4.762404 4.813714 3.913962 4.678820 18 C 6.666177 4.352932 4.273117 3.670948 4.347261 19 C 10.383262 8.933414 8.947526 8.927207 9.260063 20 C 7.384666 5.330349 5.292966 4.938429 5.479201 21 C 8.370998 6.359995 6.527516 6.144265 6.769310 22 C 9.253989 7.440818 7.598716 7.344158 7.883430 23 C 9.254763 7.635171 7.637341 7.540662 7.923018 24 C 8.372356 6.804369 6.617728 6.603144 6.862494 25 C 7.391592 5.607088 5.360128 5.240017 5.551714 26 C 3.205161 2.505047 1.524031 2.531403 3.009774 27 C 3.568166 3.563119 2.535887 3.625758 3.681613 28 C 4.203035 4.693195 3.806574 4.771997 4.693534 29 C 4.523694 5.048762 4.346820 5.122781 5.147426 30 C 4.237502 4.365209 3.842853 4.415303 4.688998 31 C 3.584154 3.090219 2.554047 3.111839 3.649198 32 H 3.129568 4.454426 5.178359 6.606806 7.553483 33 H 1.081597 2.861585 3.525858 4.817417 5.837182 34 H 4.281824 2.622216 1.931532 2.536919 3.106727 35 H 4.895395 2.768315 2.165949 1.093334 2.160867 36 H 8.138444 5.720347 5.872008 4.950008 5.679407 37 H 8.606615 6.502846 6.806558 6.303112 7.046351 38 H 10.092305 8.299542 8.558219 8.276059 8.865643 39 H 8.626567 7.271504 6.969347 7.084826 7.205648 40 H 6.838659 5.127656 4.648717 4.614746 4.772547 41 H 3.859458 3.810869 2.736482 3.877213 3.825177 42 H 5.346913 6.093337 5.429672 6.175238 6.117889 43 H 4.902189 5.042142 4.687620 5.084949 5.405952 44 H 2.748668 1.091605 2.187455 2.818665 4.240890 45 H 3.314491 1.091668 2.179275 2.761067 4.184077 46 H 5.981076 4.192753 2.765394 2.163005 1.091741 47 H 6.787348 4.713555 3.502545 2.171211 1.092239 48 H 5.787568 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026315 2.502250 3.721980 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538796 4.937616 3.764482 2.456426 2.420365 25 C 4.154519 3.757126 2.486619 3.724069 1.399826 26 C 3.861387 6.237267 5.764050 10.336350 6.786026 27 C 4.890334 7.259063 6.597024 10.623138 7.434019 28 C 6.140719 8.543339 7.946923 11.972652 8.815745 29 C 6.575366 8.973367 8.566075 12.990132 9.583937 30 C 5.852804 8.173541 7.947323 12.764374 9.096517 31 C 4.503733 6.807727 6.584547 11.501017 7.754053 32 H 6.771821 7.995972 7.091420 8.940658 7.186785 33 H 5.693864 7.604675 7.196162 11.288434 8.065640 34 H 2.522475 4.278917 3.262420 7.142191 3.856184 35 H 2.120273 4.255641 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817357 2.737930 2.724185 4.589582 2.159709 38 H 6.862702 5.071776 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772836 4.023322 2.683259 4.600322 2.149140 41 H 4.929958 7.191076 6.352621 9.895160 7.004762 42 H 7.641058 10.040346 9.644634 14.016554 10.657954 43 H 6.484418 8.709542 8.627262 13.634108 9.850252 44 H 3.351610 5.078096 4.946094 9.820993 6.065583 45 H 2.564221 3.917445 3.498401 8.054306 4.423337 46 H 2.756048 4.794582 4.179188 8.561100 5.074709 47 H 2.696661 4.495627 4.398064 9.428286 5.583273 48 H 3.437404 5.712072 5.401926 10.235684 6.524949 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043167 9.094187 9.062684 7.972180 6.755460 27 C 8.751707 9.673148 9.446131 8.242709 7.147609 28 C 10.133503 11.059487 10.815945 9.594847 8.519478 29 C 10.860039 11.885014 11.770825 10.608553 9.453291 30 C 10.304276 11.426032 11.472667 10.406421 9.166398 31 C 8.939916 10.082324 10.183430 9.165269 7.896524 32 H 7.977236 8.427324 8.140694 7.360320 6.849353 33 H 9.076996 10.046667 10.108092 9.211297 8.148985 34 H 5.175502 6.058440 5.889982 4.774803 3.598505 35 H 6.796188 8.068382 8.396181 7.547220 6.170878 36 H 2.926053 4.245385 5.259627 5.274998 4.279023 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344026 9.150906 8.790037 7.531578 6.537534 42 H 11.939720 12.955288 12.815459 11.634109 10.498753 43 H 11.007177 12.180938 12.313813 11.297214 10.025323 44 H 7.008921 8.169840 8.492953 7.736999 6.502724 45 H 5.355592 6.449350 6.740533 6.029439 4.845743 46 H 6.432129 7.417497 7.287109 6.130093 4.898554 47 H 6.784370 7.936841 8.077413 7.109329 5.797390 48 H 7.829516 8.930535 8.921479 7.809958 6.527721 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555785 5.486453 6.282411 7.062447 7.116622 33 H 3.025997 3.484090 3.852030 3.854813 3.435911 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020295 4.968305 5.018287 4.062169 36 H 7.288105 8.332772 9.610356 10.006590 9.160145 37 H 8.325705 9.172538 10.535569 11.145384 10.466060 38 H 10.066714 10.690406 12.076603 12.870377 12.364812 39 H 8.213280 8.302458 9.607618 10.716235 10.653844 40 H 5.948217 6.225150 7.577977 8.564194 8.370340 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734892 3.973916 4.898677 4.949036 4.018682 45 H 3.456499 4.470859 5.687000 6.109058 5.412054 46 H 3.350397 3.701922 4.812324 5.528513 5.299704 47 H 4.010669 4.736858 5.666154 6.000055 5.444449 48 H 2.669737 3.181401 3.947202 4.292497 3.923320 31 32 33 34 35 31 C 0.000000 32 H 6.411558 0.000000 33 H 2.987868 4.162497 0.000000 34 H 4.436404 4.881002 4.865381 0.000000 35 H 2.792150 7.124611 4.746492 3.537606 0.000000 36 H 7.798882 8.815319 8.533831 5.318127 5.198802 37 H 9.084052 8.440377 9.244484 5.702678 6.800878 38 H 11.008033 9.191772 10.887735 7.081061 8.937805 39 H 9.484281 7.399857 9.493941 5.053158 8.091922 40 H 7.156013 6.464179 7.559687 2.810591 5.629112 41 H 3.371464 5.128775 4.055737 3.180202 4.515089 42 H 3.388367 7.825393 4.616146 6.935453 6.025881 43 H 2.133801 7.914572 3.969329 6.558044 4.529361 44 H 2.787699 5.163008 2.714203 3.617904 2.592950 45 H 4.094691 4.590166 3.807015 2.510084 3.091211 46 H 4.293682 7.291115 6.156088 2.657900 3.062331 47 H 4.447393 8.528196 6.766033 3.933986 2.517889 48 H 3.119818 7.773038 5.643901 3.751422 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309957 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289129 4.958116 4.298251 0.000000 40 H 4.746983 4.295629 4.958571 2.481846 0.000000 41 H 8.267795 8.877825 10.191183 7.486496 5.567694 42 H 11.068912 12.228520 13.944785 11.703261 9.590506 43 H 9.643807 11.082720 13.086145 11.599314 9.274015 44 H 5.965991 7.004344 8.971561 8.267254 6.075407 45 H 4.824968 5.459923 7.269933 6.604388 4.538210 46 H 5.807197 6.867846 8.445868 6.358122 4.011340 47 H 5.388600 6.974381 8.872156 7.525467 5.128697 48 H 6.710526 8.108405 9.923091 8.076556 5.683612 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945759 4.491569 0.000000 45 H 4.550933 7.164020 6.059295 1.779292 0.000000 46 H 3.530796 6.493098 6.136213 4.755742 4.369446 47 H 4.902371 6.922404 6.029084 4.927155 4.844572 48 H 3.520050 5.196627 4.635349 4.446890 4.747877 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722977 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219174816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000020 -0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 797. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2769 372. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000041 -0.000004295 -0.000002124 2 9 -0.000001157 -0.000001860 -0.000000536 3 9 0.000001938 0.000004367 0.000001565 4 8 0.000000725 0.000001270 0.000000333 5 7 -0.000002879 0.000001173 0.000001308 6 7 -0.000002879 0.000001757 0.000001853 7 7 -0.000004315 0.000003231 0.000002896 8 7 0.000000850 -0.000001293 -0.000000831 9 7 0.000001246 0.000001547 0.000000418 10 6 -0.000003720 0.000003275 0.000002713 11 6 -0.000003403 0.000001970 0.000002019 12 6 -0.000002018 -0.000000376 0.000000458 13 6 0.000000013 -0.000000036 0.000000070 14 6 0.000000891 -0.000001563 -0.000001061 15 6 0.000002872 -0.000001175 -0.000001463 16 6 0.000000475 -0.000002195 -0.000001351 17 6 0.000000044 -0.000003932 -0.000001987 18 6 0.000000401 -0.000002279 -0.000001138 19 6 0.000000875 0.000001037 -0.000000056 20 6 0.000000581 -0.000001438 -0.000000926 21 6 -0.000000115 -0.000002202 -0.000001045 22 6 0.000000150 -0.000001506 -0.000000774 23 6 0.000000984 0.000000067 -0.000000197 24 6 0.000001599 0.000000896 0.000000103 25 6 0.000001479 0.000000085 -0.000000330 26 6 0.000000207 0.000000652 0.000000289 27 6 0.000001084 0.000002236 0.000000750 28 6 0.000001220 0.000002824 0.000000965 29 6 0.000000571 0.000001868 0.000000771 30 6 -0.000000200 0.000000263 0.000000199 31 6 -0.000000458 -0.000000245 -0.000000075 32 1 -0.000004063 0.000004191 0.000003339 33 1 -0.000003491 0.000001315 0.000001825 34 1 0.000000704 0.000000859 0.000000271 35 1 0.000000316 -0.000002462 -0.000001342 36 1 -0.000000268 -0.000004899 -0.000002345 37 1 -0.000000885 -0.000003428 -0.000001419 38 1 -0.000000573 -0.000002050 -0.000000872 39 1 0.000002294 0.000002146 0.000000331 40 1 0.000002042 0.000000738 -0.000000289 41 1 0.000001522 0.000003026 0.000001040 42 1 0.000000742 0.000002362 0.000000948 43 1 -0.000000706 -0.000000544 -0.000000027 44 1 -0.000002648 -0.000001297 0.000000156 45 1 -0.000002173 -0.000000834 0.000000293 46 1 0.000003456 -0.000000211 -0.000001166 47 1 0.000003504 -0.000002274 -0.000002207 48 1 0.000003126 -0.000000762 -0.000001351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004899 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000072 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= -3.18D-12 DEPred=-1.14D-11 R= 2.79D-01 Trust test= 2.79D-01 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.27716021D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616926D-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 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10638 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 -0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 -0.00000 -0.00000 1.93095 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92530 A27 1.93659 0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 -0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 -0.00000 0.00000 -0.00000 -0.00000 2.24516 A45 1.99403 -0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 0.00000 0.00000 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2.12474 -0.00000 0.00000 0.00000 0.00000 2.12474 A78 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 A79 2.12511 -0.00000 0.00000 0.00000 0.00000 2.12511 A80 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 -0.00000 0.00000 0.00000 0.00000 2.07971 A82 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 -0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D2 3.12151 0.00000 0.00000 0.00000 0.00000 3.12151 D3 0.00742 -0.00000 0.00000 0.00000 0.00000 0.00742 D4 -3.11002 -0.00000 0.00000 0.00000 0.00000 -3.11002 D5 1.18028 -0.00000 0.00000 -0.00001 -0.00001 1.18027 D6 -0.94344 0.00000 0.00000 -0.00001 -0.00001 -0.94345 D7 -3.03977 0.00000 0.00000 -0.00001 -0.00001 -3.03979 D8 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D9 3.08009 0.00000 0.00000 0.00001 0.00001 3.08010 D10 -0.00969 -0.00000 0.00000 0.00000 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-0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.757155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963339 7.934009 6.651639 2 9 0 -2.033482 10.791881 2.892940 3 9 0 2.330452 9.570844 -0.073262 4 8 0 1.107547 8.410827 4.416121 5 7 0 1.139977 11.152630 5.064383 6 7 0 2.168761 10.875918 5.890076 7 7 0 2.738478 12.508590 4.434583 8 7 0 -0.478880 7.355798 6.488328 9 7 0 3.706993 4.241659 12.056724 10 6 0 3.100274 11.713553 5.476419 11 6 0 1.500025 12.121432 4.200892 12 6 0 -0.086698 10.387068 5.130335 13 6 0 -0.047043 9.169779 4.171170 14 6 0 -1.327763 8.298322 4.357733 15 6 0 -1.293590 7.068902 3.440055 16 6 0 -1.457881 7.852536 5.790803 17 6 0 -2.195268 7.250148 8.027592 18 6 0 -0.874474 7.014116 7.766722 19 6 0 2.936066 4.713977 11.333926 20 6 0 0.108860 6.431818 8.698281 21 6 0 -0.140693 6.388331 10.075664 22 6 0 0.780897 5.823580 10.943006 23 6 0 1.975848 5.299541 10.436800 24 6 0 2.241253 5.346919 9.064422 25 6 0 1.310539 5.910732 8.204369 26 6 0 0.048643 9.668730 2.734311 27 6 0 1.163749 9.371503 1.952158 28 6 0 1.248250 9.869689 0.660851 29 6 0 0.260987 10.664959 0.101231 30 6 0 -0.856138 10.968322 0.872969 31 6 0 -0.940065 10.468422 2.161395 32 1 0 4.072584 11.757403 5.945487 33 1 0 0.833688 12.504681 3.439992 34 1 0 1.010907 8.011546 5.298137 35 1 0 -2.196960 8.913793 4.110608 36 1 0 -2.752089 7.042120 8.928929 37 1 0 -1.053345 6.815364 10.477752 38 1 0 0.587769 5.792884 12.009306 39 1 0 3.170458 4.940958 8.680809 40 1 0 1.505555 5.945906 7.138816 41 1 0 1.961114 8.762116 2.357487 42 1 0 0.371500 11.034091 -0.911201 43 1 0 -1.661404 11.585871 0.492838 44 1 0 -0.929926 11.037449 4.890391 45 1 0 -0.180538 10.044654 6.162656 46 1 0 -0.400340 6.477137 3.649381 47 1 0 -2.176653 6.447430 3.604246 48 1 0 -1.273964 7.375076 2.391692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812472 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668727 4.225584 4.795383 0.000000 5 N 5.451248 3.862142 5.505876 2.817584 0.000000 6 N 5.964332 5.162241 6.106617 3.061927 1.347864 7 N 7.638904 5.300505 5.396064 4.410436 2.188717 8 N 2.556078 5.210592 7.473503 2.814938 4.366263 9 N 9.345679 12.642522 13.320347 9.083935 10.160901 10 C 7.241098 5.820592 5.998566 4.000399 2.080186 11 C 6.592593 3.995511 5.046137 3.737506 1.346784 12 C 4.075160 2.993289 5.795366 2.416992 1.447469 13 C 4.023013 2.865489 4.881449 1.403242 2.477609 14 C 2.840746 2.976826 5.885199 2.438606 3.838772 15 C 3.721659 3.835016 5.633542 2.918720 5.023696 16 C 1.736111 4.167574 7.189667 2.963589 4.262297 17 C 1.717803 6.239767 9.565125 5.029760 5.927380 18 C 2.540270 6.274437 8.847246 4.135908 5.337410 19 C 8.191178 11.527687 12.412891 8.053956 9.164571 20 C 3.985440 7.569793 9.577523 4.821903 6.046031 21 C 4.698979 8.635128 10.919508 6.138324 7.032184 22 C 6.073635 9.869564 11.738879 7.028568 7.942665 23 C 6.757473 10.156296 11.350383 6.832468 7.988755 24 C 6.293039 9.274058 10.067114 5.681507 7.135784 25 C 4.977012 7.951061 9.108009 4.543402 6.112782 26 C 5.237055 2.371049 3.619214 2.352038 2.970219 27 C 6.417504 3.622820 2.345904 2.645216 3.585933 28 C 7.574555 4.074608 1.341414 4.031145 4.587892 29 C 7.795012 3.615845 2.347386 4.941260 5.063923 30 C 6.858599 2.344686 3.605920 4.790695 4.646115 31 C 5.538879 1.354749 4.061480 3.675623 3.636214 32 H 8.038732 6.894514 6.636370 4.725461 3.121263 33 H 6.754490 3.384318 4.815668 4.217519 2.135532 34 H 4.199120 4.773210 5.746698 0.972994 3.152414 35 H 2.829161 2.244249 6.199512 3.356498 4.130039 36 H 2.454821 7.142147 10.642656 6.093897 6.854137 37 H 4.420247 8.619903 11.417822 6.630108 7.275102 38 H 6.774908 10.722362 12.778826 8.048618 8.789982 39 H 7.120348 9.737233 9.938572 5.872235 7.469020 40 H 4.915375 7.350899 8.113859 3.694227 5.616662 41 H 6.586027 4.512588 2.588241 2.256093 3.703526 42 H 8.827695 4.507116 2.584710 5.983614 6.025961 43 H 7.277497 2.555260 4.507296 5.756748 5.379075 44 H 4.107080 2.295201 6.117095 3.357882 2.080394 45 H 3.526742 3.831813 6.739158 2.716421 2.043911 46 H 4.207730 4.675080 5.557547 2.569197 5.122016 47 H 3.480717 4.404623 6.602559 3.911526 5.938934 48 H 4.616659 3.535912 4.887659 3.292823 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445127 6.412529 0.000000 9 N 9.187333 11.286150 7.630624 0.000000 10 C 1.319266 1.359560 5.729253 9.974854 0.000000 11 C 2.202693 1.318435 5.644439 11.343527 2.086656 12 C 2.429666 3.600909 3.344630 10.006647 3.469312 13 C 3.282581 4.356165 2.974261 10.028016 4.252066 14 C 4.606274 5.853766 2.479594 10.053842 5.702874 15 C 5.699461 6.843746 3.168285 10.355969 6.710112 16 C 4.722629 6.413081 1.300666 8.886850 5.981895 17 C 6.062997 8.056226 2.307918 7.753811 7.380599 18 C 5.262755 7.371961 1.381134 6.861521 6.567253 19 C 8.257952 10.411338 6.490061 1.157518 9.128604 20 C 5.646170 7.875352 2.466388 5.387252 6.872095 21 C 6.556765 8.807326 3.730864 4.830888 7.746930 22 C 7.279038 9.533155 4.876360 3.507831 8.363903 23 C 7.197631 9.411621 5.083730 2.596175 8.185919 24 C 6.375858 8.542376 4.250997 3.510535 7.358377 25 C 5.544869 7.731884 2.869675 4.834194 6.657147 26 C 3.988867 4.265084 4.440785 11.390522 4.583984 27 C 4.333649 4.299246 5.228588 11.614027 4.653573 28 C 5.404131 4.840003 6.577394 12.945503 5.479007 29 C 6.098756 5.321172 7.231386 14.002411 6.168771 30 C 5.859173 5.289497 6.687668 13.825574 6.115579 31 C 4.871747 4.781355 5.350091 12.581147 5.372530 32 H 2.098721 2.151035 6.354890 9.693671 1.080432 33 H 3.230820 2.148826 6.125861 12.279310 3.148068 34 H 3.145735 4.894245 2.016439 8.195085 4.254656 35 H 5.106462 6.114415 3.321550 10.946517 6.145305 36 H 6.938833 8.956995 3.349986 7.703597 8.245742 37 H 6.922199 9.127466 4.066643 5.637191 8.139911 38 H 8.110595 10.349043 5.836235 3.483978 9.167640 39 H 6.634405 8.688273 4.894496 3.489082 7.492735 40 H 5.128763 7.204290 2.519705 5.651248 6.210671 41 H 4.121949 4.353698 4.999515 10.842408 4.442567 42 H 7.036515 6.029440 8.306986 15.014317 6.979224 43 H 6.656153 5.978940 7.432212 14.713279 6.893908 44 H 3.259957 3.978593 4.038737 10.910550 4.128324 45 H 2.506891 4.192597 2.724889 9.139348 3.744312 46 H 5.565094 6.844498 2.972849 9.620341 6.558386 47 H 6.612046 7.847651 3.467779 10.532193 7.686549 48 H 6.028842 6.828328 4.173123 11.315523 6.889984 11 12 13 14 15 11 C 0.000000 12 C 2.527760 0.000000 13 C 3.332650 1.550278 0.000000 14 C 4.757851 2.549513 1.560284 0.000000 15 C 5.823334 3.914570 2.549920 1.534528 0.000000 16 C 5.431436 2.956385 2.519683 1.506435 2.483363 17 C 7.213059 4.762397 4.813714 3.913962 4.678821 18 C 6.666188 4.352922 4.273115 3.670948 4.347264 19 C 10.383293 8.933398 8.947524 8.927207 9.260068 20 C 7.384684 5.330336 5.292965 4.938429 5.479205 21 C 8.370983 6.359960 6.527501 6.144261 6.769317 22 C 9.253982 7.440785 7.598703 7.344155 7.883438 23 C 9.254791 7.635155 7.637339 7.540662 7.923024 24 C 8.372418 6.804373 6.617739 6.603149 6.862495 25 C 7.391653 5.607097 5.360141 5.240022 5.551715 26 C 3.205170 2.505046 1.524031 2.531404 3.009779 27 C 3.568191 3.563116 2.535887 3.625760 3.681620 28 C 4.203049 4.693192 3.806573 4.771999 4.693542 29 C 4.523687 5.048761 4.346820 5.122783 5.147434 30 C 4.237479 4.365210 3.842853 4.415304 4.689005 31 C 3.584136 3.090220 2.554047 3.111839 3.649204 32 H 3.129567 4.454427 5.178352 6.606811 7.553480 33 H 1.081597 2.861582 3.525887 4.817424 5.837208 34 H 4.281862 2.622212 1.931532 2.536923 3.106727 35 H 4.895384 2.768318 2.165949 1.093334 2.160867 36 H 8.138441 5.720341 5.872008 4.950008 5.679408 37 H 8.606569 6.502795 6.806533 6.303102 7.046359 38 H 10.092277 8.299498 8.558200 8.276053 8.865653 39 H 8.626656 7.271522 6.969367 7.084834 7.205648 40 H 6.838753 5.127687 4.648746 4.614756 4.772543 41 H 3.859501 3.810865 2.736482 3.877216 3.825184 42 H 5.346903 6.093336 5.429672 6.175240 6.117898 43 H 4.902155 5.042143 4.687621 5.084949 5.405958 44 H 2.748652 1.091606 2.187453 2.818655 4.240884 45 H 3.314485 1.091668 2.179276 2.761077 4.184082 46 H 5.981105 4.192750 2.765394 2.163005 1.091741 47 H 6.787359 4.713555 3.502545 2.171211 1.092239 48 H 5.787582 4.240502 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610188 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229739 0.000000 21 C 4.715816 3.026319 2.502250 3.721979 1.400482 22 C 5.972770 4.403668 3.774441 2.455359 2.420821 23 C 6.316136 5.196860 4.265375 1.438658 2.791083 24 C 5.538799 4.937612 3.764482 2.456426 2.420365 25 C 4.154522 3.757122 2.486618 3.724068 1.399826 26 C 3.861388 6.237266 5.764050 10.336351 6.786027 27 C 4.890337 7.259066 6.597028 10.623145 7.434024 28 C 6.140721 8.543341 7.946927 11.972661 8.815750 29 C 6.575367 8.973367 8.566077 12.990137 9.583939 30 C 5.852803 8.173537 7.947321 12.764374 9.096516 31 C 4.503731 6.807723 6.584544 11.501015 7.754051 32 H 6.771851 7.996029 7.091477 8.940737 7.186852 33 H 5.693861 7.604654 7.196159 11.288456 8.065646 34 H 2.522483 4.278926 3.262428 7.142195 3.856192 35 H 2.120273 4.255641 4.327229 9.806259 5.702960 36 H 3.489926 1.079692 2.208381 6.599951 2.934398 37 H 4.817350 2.737938 2.724184 4.589582 2.159709 38 H 6.862699 5.071780 4.650708 2.671082 3.405947 39 H 6.184734 5.877930 4.636271 2.673105 3.405342 40 H 3.772841 4.023315 2.683259 4.600322 2.149140 41 H 4.929962 7.191082 6.352628 9.895171 7.004771 42 H 7.641059 10.040346 9.644635 14.016560 10.657957 43 H 6.484416 8.709537 8.627259 13.634106 9.850249 44 H 3.351589 5.078067 4.946065 9.820964 6.065554 45 H 2.564228 3.917447 3.498390 8.054277 4.423317 46 H 2.756048 4.794585 4.179192 8.561108 5.074715 47 H 2.696662 4.495630 4.398069 9.428293 5.583279 48 H 3.437404 5.712073 5.401928 10.235690 6.524953 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407411 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043154 9.094176 9.062685 7.972195 6.755477 27 C 8.751699 9.673142 9.446138 8.242730 7.147631 28 C 10.133495 11.059481 10.815952 9.594869 8.519500 29 C 10.860028 11.885004 11.770830 10.608572 9.453310 30 C 10.304260 11.426018 11.472667 10.406436 9.166413 31 C 8.939899 10.082309 10.183428 9.165280 7.896537 32 H 7.977280 8.427375 8.140772 7.360424 6.849453 33 H 9.076965 10.046647 10.108110 9.211352 8.149039 34 H 5.175498 6.058436 5.889987 4.774819 3.598526 35 H 6.796182 8.068377 8.396180 7.547224 6.170883 36 H 2.926060 4.245389 5.259624 5.274990 4.279014 37 H 1.084880 2.136479 3.387538 3.874043 3.402142 38 H 2.150392 1.084083 2.154745 3.406646 3.874768 39 H 3.873530 3.406840 2.153875 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146625 1.083824 41 H 8.344023 9.150904 8.790048 7.531602 6.537559 42 H 11.939708 12.955279 12.815464 11.634129 10.498773 43 H 11.007159 12.180921 12.313811 11.297226 10.025336 44 H 7.008869 8.169791 8.492924 7.736992 6.502720 45 H 5.355551 6.449308 6.740505 6.029431 4.845742 46 H 6.432140 7.417508 7.287116 6.130096 4.898555 47 H 6.784385 7.936856 8.077420 7.109328 5.797386 48 H 7.829521 8.930541 8.921484 7.809961 6.527723 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720080 2.392786 1.384552 32 H 5.555746 5.486394 6.282332 7.062367 7.116557 33 H 3.026037 3.484163 3.852099 3.854852 3.435915 34 H 3.200845 3.615026 5.001344 5.883095 5.640079 35 H 2.739864 4.020294 4.968303 5.018285 4.062167 36 H 7.288105 8.332775 9.610358 10.006590 9.160141 37 H 8.325680 9.172519 10.535548 11.145359 10.466031 38 H 10.066696 10.690392 12.076589 12.870359 12.364790 39 H 8.213305 8.302490 9.607652 10.716266 10.653870 40 H 5.948249 6.225188 7.578014 8.564228 8.370369 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734898 3.973923 4.898686 4.949048 4.018694 45 H 3.456500 4.470853 5.686994 6.109058 5.412059 46 H 3.350403 3.701931 4.812335 5.528524 5.299713 47 H 4.010673 4.736864 5.666162 6.000062 5.444455 48 H 2.669742 3.181407 3.947210 4.292507 3.923330 31 32 33 34 35 31 C 0.000000 32 H 6.411512 0.000000 33 H 2.987869 4.162497 0.000000 34 H 4.436404 4.881022 4.865426 0.000000 35 H 2.792147 7.124610 4.746475 3.537610 0.000000 36 H 7.798878 8.815383 8.533803 5.318137 5.198802 37 H 9.084022 8.440398 9.244419 5.702666 6.800866 38 H 11.008010 9.191808 10.887692 7.081052 8.937797 39 H 9.484303 7.399982 9.494027 5.053181 8.091929 40 H 7.156041 6.464299 7.559777 2.810630 5.629122 41 H 3.371465 5.128722 4.055823 3.180200 4.515088 42 H 3.388367 7.825304 4.616182 6.935452 6.025879 43 H 2.133800 7.914507 3.969309 6.558044 4.529358 44 H 2.787708 5.163010 2.714177 3.617897 2.592942 45 H 4.094698 4.590176 3.807004 2.510073 3.091230 46 H 4.293689 7.291116 6.156132 2.657899 3.062331 47 H 4.447397 8.528199 6.766049 3.933988 2.517888 48 H 3.119826 7.773019 5.643932 3.751420 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309978 0.000000 38 H 4.712108 2.466654 0.000000 39 H 6.289118 4.958116 4.298250 0.000000 40 H 4.746970 4.295628 4.958571 2.481847 0.000000 41 H 8.267801 8.877810 10.191174 7.486532 5.567736 42 H 11.068912 12.228495 13.944767 11.703294 9.590541 43 H 9.643802 11.082688 13.086119 11.599337 9.274042 44 H 5.965964 7.004273 8.971500 8.267261 6.075425 45 H 4.824972 5.459868 7.269881 6.604391 4.538230 46 H 5.807199 6.867857 8.445881 6.358122 4.011334 47 H 5.388602 6.974401 8.872175 7.525460 5.128681 48 H 6.710528 8.108410 9.923098 8.076559 5.683611 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957130 2.531498 0.000000 44 H 4.466638 5.945771 4.491581 0.000000 45 H 4.550922 7.164020 6.059303 1.779292 0.000000 46 H 3.530806 6.493110 6.136221 4.755735 4.369445 47 H 4.902377 6.922413 6.029089 4.927146 4.844580 48 H 3.520054 5.196637 4.635359 4.446891 4.747883 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367504 0.0722976 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215571065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000038 0.000001 -0.000006 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2254 853. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000132 -0.000004318 -0.000002057 2 9 -0.000001175 -0.000001863 -0.000000420 3 9 0.000001839 0.000004364 0.000001612 4 8 0.000000758 0.000001321 0.000000725 5 7 -0.000002984 0.000000815 0.000001736 6 7 -0.000003184 0.000002428 0.000002031 7 7 -0.000003933 0.000003390 0.000002975 8 7 0.000000853 -0.000001324 -0.000001094 9 7 0.000001174 0.000001520 0.000000363 10 6 -0.000003751 0.000002949 0.000002568 11 6 -0.000003226 0.000001723 0.000001768 12 6 -0.000001877 -0.000000224 0.000000391 13 6 0.000000099 -0.000000107 -0.000000095 14 6 0.000000767 -0.000001510 -0.000001036 15 6 0.000002912 -0.000001230 -0.000001561 16 6 0.000000804 -0.000002215 -0.000001096 17 6 0.000000008 -0.000003873 -0.000001901 18 6 0.000000440 -0.000002197 -0.000001408 19 6 0.000001207 0.000000941 0.000000212 20 6 0.000000563 -0.000001434 -0.000000941 21 6 -0.000000156 -0.000002238 -0.000000904 22 6 -0.000000235 -0.000001414 -0.000000711 23 6 0.000000958 0.000000049 -0.000000230 24 6 0.000001694 0.000000973 -0.000000183 25 6 0.000001530 0.000000140 -0.000000451 26 6 0.000000157 0.000000639 0.000000195 27 6 0.000000895 0.000002303 0.000000867 28 6 0.000001437 0.000002794 0.000000833 29 6 0.000000527 0.000001857 0.000000811 30 6 -0.000000277 0.000000302 0.000000169 31 6 -0.000000282 -0.000000399 -0.000000017 32 1 -0.000004120 0.000004220 0.000003337 33 1 -0.000003590 0.000001369 0.000001637 34 1 0.000000719 0.000000846 0.000000198 35 1 0.000000297 -0.000002483 -0.000001325 36 1 -0.000000314 -0.000004885 -0.000002318 37 1 -0.000000913 -0.000003500 -0.000001426 38 1 -0.000000611 -0.000002116 -0.000000837 39 1 0.000002378 0.000002170 0.000000310 40 1 0.000002078 0.000000781 -0.000000235 41 1 0.000001505 0.000003050 0.000001007 42 1 0.000000743 0.000002366 0.000000895 43 1 -0.000000733 -0.000000526 -0.000000054 44 1 -0.000002681 -0.000001275 0.000000193 45 1 -0.000002204 -0.000000975 0.000000148 46 1 0.000003401 -0.000000199 -0.000001145 47 1 0.000003510 -0.000002255 -0.000002211 48 1 0.000003123 -0.000000751 -0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004885 RMS 0.000001854 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 0.000000098 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 1.59D-11 DEPred=-4.76D-11 R=-3.35D-01 Trust test=-3.35D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.67478549D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616925D-03 Quartic linear search produced a step of -0.62102. Iteration 1 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 -0.00000 0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 -0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.073095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963339 7.934017 6.651643 2 9 0 -2.033487 10.791882 2.892934 3 9 0 2.330442 9.570831 -0.073269 4 8 0 1.107544 8.410838 4.416125 5 7 0 1.139976 11.152630 5.064391 6 7 0 2.168737 10.875924 5.890116 7 7 0 2.738509 12.508556 4.434600 8 7 0 -0.478881 7.355803 6.488326 9 7 0 3.707001 4.241661 12.056713 10 6 0 3.100271 11.713537 5.476461 11 6 0 1.500057 12.121407 4.200886 12 6 0 -0.086706 10.387078 5.130329 13 6 0 -0.047048 9.169786 4.171168 14 6 0 -1.327766 8.298327 4.357733 15 6 0 -1.293592 7.068906 3.440057 16 6 0 -1.457882 7.852542 5.790804 17 6 0 -2.195265 7.250157 8.027595 18 6 0 -0.874472 7.014122 7.766722 19 6 0 2.936074 4.713981 11.333917 20 6 0 0.108863 6.431823 8.698279 21 6 0 -0.140698 6.388313 10.075660 22 6 0 0.780893 5.823561 10.942999 23 6 0 1.975855 5.299545 10.436793 24 6 0 2.241268 5.346946 9.064418 25 6 0 1.310552 5.910759 8.204367 26 6 0 0.048637 9.668730 2.734307 27 6 0 1.163742 9.371500 1.952154 28 6 0 1.248242 9.869680 0.660845 29 6 0 0.260978 10.664948 0.101223 30 6 0 -0.856145 10.968316 0.872961 31 6 0 -0.940071 10.468420 2.161389 32 1 0 4.072569 11.757386 5.945553 33 1 0 0.833743 12.504647 3.439962 34 1 0 1.010901 8.011556 5.298139 35 1 0 -2.196964 8.913797 4.110609 36 1 0 -2.752085 7.042131 8.928933 37 1 0 -1.053359 6.815327 10.477748 38 1 0 0.587758 5.792846 12.009298 39 1 0 3.170481 4.941003 8.680805 40 1 0 1.505575 5.945951 7.138816 41 1 0 1.961107 8.762114 2.357484 42 1 0 0.371490 11.034076 -0.911211 43 1 0 -1.661412 11.585863 0.492828 44 1 0 -0.929927 11.037465 4.890374 45 1 0 -0.180561 10.044667 6.162649 46 1 0 -0.400342 6.477141 3.649385 47 1 0 -2.176655 6.447434 3.604248 48 1 0 -1.273965 7.375078 2.391693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812473 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668724 4.225583 4.795386 0.000000 5 N 5.451240 3.862154 5.505893 2.817574 0.000000 6 N 5.964305 5.162252 6.106667 3.061932 1.347864 7 N 7.638897 5.300533 5.396076 4.410406 2.188717 8 N 2.556078 5.210593 7.473499 2.814935 4.366254 9 N 9.345679 12.642525 13.320340 9.083932 10.160890 10 C 7.241076 5.820613 5.998611 4.000387 2.080186 11 C 6.592597 3.995536 5.046126 3.737474 1.346784 12 C 4.075158 2.993285 5.795369 2.416991 1.447469 13 C 4.023012 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976826 5.885197 2.438607 3.838771 15 C 3.721660 3.835015 5.633535 2.918723 5.023695 16 C 1.736111 4.167575 7.189664 2.963587 4.262290 17 C 1.717803 6.239770 9.565122 5.029756 5.927369 18 C 2.540270 6.274439 8.847242 4.135904 5.337399 19 C 8.191179 11.527689 12.412884 8.053952 9.164558 20 C 3.985440 7.569795 9.577518 4.821899 6.046019 21 C 4.698978 8.635138 10.919511 6.138327 7.032187 22 C 6.073635 9.869574 11.738880 7.028570 7.942666 23 C 6.757473 10.156299 11.350376 6.832464 7.988742 24 C 6.293040 9.274054 10.067099 5.681496 7.135757 25 C 4.977014 7.951055 9.107995 4.543390 6.112753 26 C 5.237055 2.371049 3.619214 2.352039 2.970230 27 C 6.417503 3.622820 2.345904 2.645218 3.585946 28 C 7.574554 4.074608 1.341414 4.031147 4.587908 29 C 7.795011 3.615845 2.347386 4.941261 5.063942 30 C 6.858599 2.344686 3.605920 4.790696 4.646133 31 C 5.538880 1.354749 4.061480 3.675623 3.636229 32 H 8.038701 6.894535 6.636434 4.725454 3.121263 33 H 6.754508 3.384348 4.815619 4.217479 2.135532 34 H 4.199115 4.773209 5.746700 0.972994 3.152403 35 H 2.829161 2.244250 6.199511 3.356499 4.130041 36 H 2.454820 7.142149 10.642653 6.093893 6.854124 37 H 4.420246 8.619921 11.417832 6.630116 7.275118 38 H 6.774907 10.722377 12.778832 8.048623 8.789991 39 H 7.120349 9.737223 9.938550 5.872219 7.468982 40 H 4.915378 7.350885 8.113836 3.694204 5.616618 41 H 6.586024 4.512588 2.588241 2.256095 3.703534 42 H 8.827695 4.507116 2.584710 5.983616 6.025981 43 H 7.277499 2.555261 4.507296 5.756749 5.379094 44 H 4.107093 2.295195 6.117089 3.357882 2.080395 45 H 3.526728 3.831801 6.739165 2.716424 2.043910 46 H 4.207730 4.675079 5.557540 2.569201 5.122013 47 H 3.480720 4.404622 6.602551 3.911529 5.938933 48 H 4.616661 3.535910 4.887650 3.292826 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445108 6.412507 0.000000 9 N 9.187308 11.286104 7.630624 0.000000 10 C 1.319266 1.359559 5.729227 9.974807 0.000000 11 C 2.202693 1.318435 5.644427 11.343501 2.086656 12 C 2.429665 3.600910 3.344635 10.006656 3.469312 13 C 3.282589 4.356158 2.974262 10.028017 4.252067 14 C 4.606271 5.853762 2.479594 10.053841 5.702870 15 C 5.699465 6.843738 3.168282 10.355965 6.710110 16 C 4.722612 6.413069 1.300666 8.886851 5.981877 17 C 6.062963 8.056209 2.307917 7.753812 7.380565 18 C 5.262725 7.371938 1.381134 6.861521 6.567219 19 C 8.257925 10.411293 6.490061 1.157518 9.128557 20 C 5.646140 7.875321 2.466388 5.387253 6.872054 21 C 6.556746 8.807313 3.730867 4.830888 7.746904 22 C 7.279019 9.533136 4.876362 3.507831 8.363873 23 C 7.197603 9.411579 5.083731 2.596175 8.185872 24 C 6.375818 8.542314 4.250995 3.510536 7.358316 25 C 5.544827 7.731826 2.869672 4.834194 6.657086 26 C 3.988893 4.265092 4.440784 11.390521 4.584006 27 C 4.333688 4.299250 5.228585 11.614023 4.653604 28 C 5.404176 4.840019 6.577391 12.945498 5.479050 29 C 6.098797 5.321203 7.231384 14.002408 6.168817 30 C 5.859205 5.289532 6.687668 13.825574 6.115619 31 C 4.871771 4.781380 5.350091 12.581147 5.372559 32 H 2.098721 2.151035 6.354859 9.693609 1.080432 33 H 3.230820 2.148826 6.125855 12.279289 3.148068 34 H 3.145732 4.894215 2.016434 8.195083 4.254637 35 H 5.106460 6.114422 3.321551 10.946517 6.145307 36 H 6.938794 8.956978 3.349986 7.703599 8.245706 37 H 6.922190 9.127473 4.066648 5.637191 8.139900 38 H 8.110583 10.349035 5.836238 3.483978 9.167620 39 H 6.634359 8.688194 4.894493 3.489082 7.492661 40 H 5.128710 7.204214 2.519699 5.651248 6.210598 41 H 4.121989 4.353687 4.999511 10.842402 4.442591 42 H 7.036559 6.029475 8.306984 15.014313 6.979275 43 H 6.656182 5.978982 7.432213 14.713280 6.893948 44 H 3.259954 3.978601 4.038753 10.910567 4.128325 45 H 2.506883 4.192597 2.724894 9.139366 3.744307 46 H 5.565100 6.844480 2.972845 9.620334 6.558380 47 H 6.612045 7.847644 3.467777 10.532189 7.686545 48 H 6.028854 6.828324 4.173120 11.315518 6.889990 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332639 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823324 3.914570 2.549920 1.534528 0.000000 16 C 5.431431 2.956387 2.519683 1.506435 2.483362 17 C 7.213056 4.762399 4.813713 3.913962 4.678821 18 C 6.666177 4.352927 4.273116 3.670948 4.347262 19 C 10.383267 8.933406 8.947524 8.927207 9.260064 20 C 7.384668 5.330343 5.292965 4.938429 5.479202 21 C 8.370986 6.359979 6.527510 6.144263 6.769313 22 C 9.253980 7.440803 7.598710 7.344157 7.883433 23 C 9.254768 7.635163 7.637340 7.540662 7.923020 24 C 8.372375 6.804370 6.617733 6.603146 6.862494 25 C 7.391611 5.607091 5.360133 5.240019 5.551713 26 C 3.205167 2.505047 1.524031 2.531404 3.009776 27 C 3.568178 3.563119 2.535887 3.625758 3.681614 28 C 4.203044 4.693195 3.806573 4.771997 4.693536 29 C 4.523696 5.048762 4.346820 5.122781 5.147429 30 C 4.237499 4.365209 3.842853 4.415303 4.689002 31 C 3.584151 3.090219 2.554047 3.111839 3.649201 32 H 3.129567 4.454426 5.178355 6.606806 7.553479 33 H 1.081597 2.861584 3.525869 4.817422 5.837194 34 H 4.281836 2.622215 1.931532 2.536921 3.106726 35 H 4.895393 2.768316 2.165950 1.093334 2.160867 36 H 8.138438 5.720342 5.872007 4.950008 5.679408 37 H 8.606591 6.502823 6.806547 6.303108 7.046354 38 H 10.092287 8.299523 8.558211 8.276056 8.865647 39 H 8.626597 7.271511 6.969355 7.084829 7.205647 40 H 6.838692 5.127669 4.648729 4.614750 4.772544 41 H 3.859475 3.810868 2.736482 3.877214 3.825178 42 H 5.346914 6.093337 5.429672 6.175238 6.117892 43 H 4.902182 5.042142 4.687620 5.084949 5.405955 44 H 2.748663 1.091606 2.187455 2.818663 4.240889 45 H 3.314489 1.091668 2.179275 2.761070 4.184077 46 H 5.981087 4.192752 2.765395 2.163005 1.091741 47 H 6.787353 4.713555 3.502545 2.171211 1.092239 48 H 5.787574 4.240501 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026316 2.502250 3.721979 1.400483 22 C 5.972771 4.403666 3.774442 2.455359 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791083 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486619 3.724068 1.399826 26 C 3.861387 6.237266 5.764049 10.336350 6.786026 27 C 4.890335 7.259063 6.597025 10.623141 7.434021 28 C 6.140720 8.543339 7.946925 11.972656 8.815747 29 C 6.575366 8.973366 8.566075 12.990134 9.583937 30 C 5.852803 8.173538 7.947321 12.764374 9.096516 31 C 4.503732 6.807724 6.584545 11.501016 7.754051 32 H 6.771828 7.995984 7.091433 8.940675 7.186800 33 H 5.693863 7.604665 7.196159 11.288437 8.065639 34 H 2.522478 4.278920 3.262423 7.142192 3.856187 35 H 2.120273 4.255641 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737933 2.724185 4.589582 2.159709 38 H 6.862700 5.071778 4.650708 2.671082 3.405947 39 H 6.184732 5.877933 4.636271 2.673106 3.405342 40 H 3.772838 4.023319 2.683259 4.600322 2.149140 41 H 4.929959 7.191078 6.352624 9.895166 7.004766 42 H 7.641058 10.040345 9.644634 14.016557 10.657955 43 H 6.484416 8.709538 8.627260 13.634107 9.850250 44 H 3.351603 5.078084 4.946083 9.820981 6.065572 45 H 2.564221 3.917441 3.498394 8.054294 4.423327 46 H 2.756047 4.794583 4.179188 8.561101 5.074710 47 H 2.696662 4.495631 4.398068 9.428289 5.583277 48 H 3.437404 5.712073 5.401927 10.235685 6.524949 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043161 9.094182 9.062684 7.972186 6.755467 27 C 8.751703 9.673145 9.446134 8.242718 7.147618 28 C 10.133500 11.059484 10.815948 9.594857 8.519488 29 C 10.860034 11.885009 11.770827 10.608561 9.453299 30 C 10.304268 11.426025 11.472666 10.406427 9.166404 31 C 8.939908 10.082317 10.183429 9.165273 7.896529 32 H 7.977240 8.427330 8.140711 7.360349 6.849382 33 H 9.076980 10.046654 10.108094 9.211315 8.149003 34 H 5.175500 6.058438 5.889983 4.774809 3.598513 35 H 6.796185 8.068380 8.396181 7.547222 6.170880 36 H 2.926055 4.245387 5.259626 5.274995 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344025 9.150905 8.790042 7.531589 6.537545 42 H 11.939715 12.955284 12.815461 11.634118 10.498761 43 H 11.007169 12.180930 12.313811 11.297219 10.025328 44 H 7.008900 8.169821 8.492942 7.736997 6.502723 45 H 5.355574 6.449332 6.740521 6.029436 4.845743 46 H 6.432132 7.417499 7.287110 6.130092 4.898552 47 H 6.784378 7.936849 8.077417 7.109330 5.797389 48 H 7.829517 8.930536 8.921480 7.809958 6.527721 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555773 5.486435 6.282388 7.062424 7.116604 33 H 3.026014 3.484119 3.852059 3.854832 3.435918 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739864 4.020294 4.968303 5.018285 4.062167 36 H 7.288104 8.332773 9.610356 10.006589 9.160141 37 H 8.325694 9.172530 10.535560 11.145373 10.466046 38 H 10.066706 10.690400 12.076597 12.870369 12.364802 39 H 8.213291 8.302472 9.607633 10.716248 10.653855 40 H 5.948231 6.225166 7.577993 8.564208 8.370352 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949040 4.018685 45 H 3.456499 4.470858 5.686998 6.109058 5.412055 46 H 3.350401 3.701927 4.812330 5.528519 5.299710 47 H 4.010670 4.736858 5.666155 6.000056 5.444451 48 H 2.669738 3.181401 3.947202 4.292499 3.923324 31 32 33 34 35 31 C 0.000000 32 H 6.411544 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.881005 4.865396 0.000000 35 H 2.792148 7.124610 4.746489 3.537608 0.000000 36 H 7.798879 8.815333 8.533818 5.318130 5.198802 37 H 9.084038 8.440372 9.244455 5.702673 6.800873 38 H 11.008023 9.191771 10.887712 7.081057 8.937802 39 H 9.484290 7.399895 9.493971 5.053167 8.091925 40 H 7.156025 6.464218 7.559720 2.810607 5.629116 41 H 3.371464 5.128759 4.055769 3.180202 4.515087 42 H 3.388367 7.825368 4.616164 6.935453 6.025879 43 H 2.133800 7.914554 3.969327 6.558044 4.529359 44 H 2.787701 5.163009 2.714194 3.617902 2.592949 45 H 4.094693 4.590169 3.807011 2.510080 3.091217 46 H 4.293687 7.291112 6.156107 2.657899 3.062331 47 H 4.447394 8.528195 6.766041 3.933987 2.517888 48 H 3.119822 7.773029 5.643915 3.751419 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309965 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289124 4.958116 4.298251 0.000000 40 H 4.746978 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877819 10.191180 7.486512 5.567712 42 H 11.068911 12.228509 13.944777 11.703275 9.590521 43 H 9.643803 11.082706 13.086133 11.599323 9.274026 44 H 5.965979 7.004315 8.971536 8.267258 6.075416 45 H 4.824965 5.459898 7.269910 6.604391 4.538219 46 H 5.807197 6.867849 8.445872 6.358120 4.011336 47 H 5.388604 6.974391 8.872165 7.525465 5.128691 48 H 6.710529 8.108407 9.923093 8.076555 5.683609 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945762 4.491572 0.000000 45 H 4.550930 7.164020 6.059296 1.779292 0.000000 46 H 3.530801 6.493105 6.136219 4.755740 4.369444 47 H 4.902371 6.922406 6.029085 4.927153 4.844574 48 H 3.520047 5.196630 4.635355 4.446891 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367502 0.0722977 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219126320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000016 0.000008 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000024 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 579. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2399 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3227 384. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000021 -0.000004277 -0.000002121 2 9 -0.000001158 -0.000001853 -0.000000534 3 9 0.000001943 0.000004359 0.000001549 4 8 0.000000713 0.000001282 0.000000417 5 7 -0.000002767 0.000001106 0.000001389 6 7 -0.000003045 0.000001985 0.000001902 7 7 -0.000004191 0.000003268 0.000002775 8 7 0.000000782 -0.000001266 -0.000000848 9 7 0.000001213 0.000001551 0.000000387 10 6 -0.000003796 0.000003144 0.000002810 11 6 -0.000003448 0.000001846 0.000001960 12 6 -0.000001977 -0.000000316 0.000000482 13 6 0.000000052 -0.000000045 -0.000000011 14 6 0.000000839 -0.000001526 -0.000001076 15 6 0.000002867 -0.000001192 -0.000001488 16 6 0.000000594 -0.000002257 -0.000001275 17 6 0.000000034 -0.000003963 -0.000001966 18 6 0.000000473 -0.000002245 -0.000001243 19 6 0.000001183 0.000000860 0.000000225 20 6 0.000000585 -0.000001442 -0.000000927 21 6 -0.000000148 -0.000002220 -0.000001056 22 6 -0.000000109 -0.000001437 -0.000000704 23 6 0.000000888 0.000000127 -0.000000285 24 6 0.000001658 0.000000948 -0.000000143 25 6 0.000001436 0.000000146 -0.000000386 26 6 0.000000247 0.000000667 0.000000265 27 6 0.000000995 0.000002270 0.000000825 28 6 0.000001277 0.000002788 0.000000988 29 6 0.000000558 0.000001872 0.000000737 30 6 -0.000000258 0.000000283 0.000000211 31 6 -0.000000374 -0.000000318 -0.000000010 32 1 -0.000004053 0.000004218 0.000003349 33 1 -0.000003486 0.000001301 0.000001763 34 1 0.000000716 0.000000866 0.000000228 35 1 0.000000326 -0.000002478 -0.000001326 36 1 -0.000000284 -0.000004900 -0.000002323 37 1 -0.000000896 -0.000003469 -0.000001421 38 1 -0.000000580 -0.000002101 -0.000000828 39 1 0.000002363 0.000002157 0.000000335 40 1 0.000002064 0.000000769 -0.000000246 41 1 0.000001512 0.000003041 0.000001024 42 1 0.000000739 0.000002365 0.000000920 43 1 -0.000000718 -0.000000534 -0.000000043 44 1 -0.000002651 -0.000001297 0.000000173 45 1 -0.000002177 -0.000000840 0.000000256 46 1 0.000003444 -0.000000205 -0.000001166 47 1 0.000003514 -0.000002267 -0.000002208 48 1 0.000003120 -0.000000768 -0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004900 RMS 0.000001851 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 0.000000030 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= -1.18D-11 DEPred=-4.07D-11 R= 2.90D-01 Trust test= 2.90D-01 RLast= 9.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.35525383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.097398D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963343 7.934004 6.651640 2 9 0 -2.033484 10.791886 2.892938 3 9 0 2.330439 9.570823 -0.073271 4 8 0 1.107544 8.410836 4.416126 5 7 0 1.139982 11.152630 5.064387 6 7 0 2.168745 10.875924 5.890108 7 7 0 2.738511 12.508559 4.434592 8 7 0 -0.478880 7.355810 6.488330 9 7 0 3.707002 4.241665 12.056716 10 6 0 3.100277 11.713539 5.476451 11 6 0 1.500059 12.121409 4.200882 12 6 0 -0.086701 10.387080 5.130330 13 6 0 -0.047047 9.169786 4.171170 14 6 0 -1.327767 8.298332 4.357736 15 6 0 -1.293599 7.068912 3.440058 16 6 0 -1.457883 7.852544 5.790806 17 6 0 -2.195270 7.250141 8.027591 18 6 0 -0.874474 7.014120 7.766722 19 6 0 2.936074 4.713984 11.333920 20 6 0 0.108862 6.431823 8.698280 21 6 0 -0.140705 6.388302 10.075660 22 6 0 0.780887 5.823552 10.943000 23 6 0 1.975855 5.299547 10.436796 24 6 0 2.241273 5.346958 9.064422 25 6 0 1.310556 5.910770 8.204371 26 6 0 0.048638 9.668730 2.734309 27 6 0 1.163741 9.371497 1.952155 28 6 0 1.248241 9.869676 0.660844 29 6 0 0.260978 10.664945 0.101224 30 6 0 -0.856144 10.968315 0.872963 31 6 0 -0.940069 10.468422 2.161391 32 1 0 4.072578 11.757388 5.945539 33 1 0 0.833742 12.504649 3.439961 34 1 0 1.010902 8.011557 5.298142 35 1 0 -2.196964 8.913805 4.110614 36 1 0 -2.752092 7.042106 8.928926 37 1 0 -1.053370 6.815307 10.477747 38 1 0 0.587747 5.792829 12.009297 39 1 0 3.170490 4.941024 8.680810 40 1 0 1.505584 5.945969 7.138820 41 1 0 1.961106 8.762110 2.357484 42 1 0 0.371489 11.034071 -0.911211 43 1 0 -1.661409 11.585864 0.492830 44 1 0 -0.929922 11.037467 4.890378 45 1 0 -0.180552 10.044669 6.162651 46 1 0 -0.400351 6.477144 3.649382 47 1 0 -2.176664 6.447442 3.604251 48 1 0 -1.273975 7.375086 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812480 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668727 4.225583 4.795386 0.000000 5 N 5.451257 3.862151 5.505891 2.817576 0.000000 6 N 5.964324 5.162249 6.106662 3.061933 1.347863 7 N 7.638914 5.300528 5.396077 4.410412 2.188717 8 N 2.556078 5.210591 7.473498 2.814934 4.366254 9 N 9.345680 12.642524 13.320340 9.083931 10.160891 10 C 7.241094 5.820609 5.998608 4.000391 2.080186 11 C 6.592612 3.995531 5.046128 3.737479 1.346784 12 C 4.075173 2.993285 5.795369 2.416991 1.447469 13 C 4.023018 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976824 5.885196 2.438608 3.838771 15 C 3.721651 3.835011 5.633533 2.918725 5.023696 16 C 1.736111 4.167575 7.189664 2.963588 4.262294 17 C 1.717803 6.239775 9.565122 5.029759 5.927385 18 C 2.540270 6.274440 8.847242 4.135905 5.337407 19 C 8.191179 11.527688 12.412884 8.053951 9.164560 20 C 3.985440 7.569795 9.577518 4.821899 6.046024 21 C 4.698978 8.635141 10.919514 6.138330 7.032200 22 C 6.073635 9.869576 11.738883 7.028572 7.942677 23 C 6.757474 10.156297 11.350376 6.832463 7.988745 24 C 6.293040 9.274049 10.067096 5.681491 7.135751 25 C 4.977014 7.951051 9.107991 4.543385 6.112748 26 C 5.237059 2.371049 3.619214 2.352039 2.970228 27 C 6.417505 3.622820 2.345904 2.645218 3.585944 28 C 7.574556 4.074608 1.341414 4.031147 4.587906 29 C 7.795014 3.615845 2.347386 4.941261 5.063939 30 C 6.858603 2.344686 3.605920 4.790696 4.646130 31 C 5.538885 1.354749 4.061480 3.675623 3.636226 32 H 8.038721 6.894531 6.636429 4.725457 3.121263 33 H 6.754519 3.384342 4.815625 4.217484 2.135532 34 H 4.199119 4.773209 5.746701 0.972994 3.152403 35 H 2.829162 2.244248 6.199512 3.356499 4.130040 36 H 2.454820 7.142156 10.642654 6.093896 6.854145 37 H 4.420246 8.619926 11.417837 6.630121 7.275138 38 H 6.774907 10.722380 12.778837 8.048627 8.790006 39 H 7.120349 9.737216 9.938543 5.872212 7.468971 40 H 4.915378 7.350879 8.113828 3.694194 5.616605 41 H 6.586026 4.512588 2.588242 2.256096 3.703533 42 H 8.827697 4.507116 2.584710 5.983616 6.025978 43 H 7.277503 2.555261 4.507296 5.756749 5.379091 44 H 4.107107 2.295196 6.117091 3.357882 2.080395 45 H 3.526747 3.831802 6.739164 2.716423 2.043910 46 H 4.207722 4.675075 5.557536 2.569203 5.122015 47 H 3.480705 4.404618 6.602549 3.911531 5.938933 48 H 4.616653 3.535904 4.887650 3.292830 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445109 6.412509 0.000000 9 N 9.187312 11.286111 7.630625 0.000000 10 C 1.319266 1.359560 5.729229 9.974814 0.000000 11 C 2.202693 1.318435 5.644426 11.343505 2.086656 12 C 2.429664 3.600910 3.344632 10.006654 3.469312 13 C 3.282589 4.356160 2.974260 10.028016 4.252068 14 C 4.606273 5.853763 2.479594 10.053842 5.702872 15 C 5.699467 6.843740 3.168288 10.355972 6.710113 16 C 4.722618 6.413074 1.300666 8.886851 5.981883 17 C 6.062983 8.056227 2.307917 7.753812 7.380586 18 C 5.262737 7.371948 1.381134 6.861521 6.567231 19 C 8.257930 10.411300 6.490062 1.157518 9.128564 20 C 5.646148 7.875330 2.466388 5.387253 6.872065 21 C 6.556764 8.807331 3.730867 4.830888 7.746924 22 C 7.279034 9.533152 4.876362 3.507831 8.363891 23 C 7.197608 9.411586 5.083731 2.596176 8.185880 24 C 6.375813 8.542312 4.250996 3.510536 7.358313 25 C 5.544822 7.731824 2.869672 4.834194 6.657084 26 C 3.988889 4.265091 4.440783 11.390520 4.584003 27 C 4.333683 4.299250 5.228584 11.614023 4.653601 28 C 5.404171 4.840019 6.577390 12.945498 5.479046 29 C 6.098793 5.321200 7.231383 14.002408 6.168812 30 C 5.859201 5.289527 6.687666 13.825573 6.115614 31 C 4.871767 4.781376 5.350089 12.581146 5.372555 32 H 2.098721 2.151035 6.354863 9.693618 1.080432 33 H 3.230820 2.148826 6.125853 12.279292 3.148068 34 H 3.145731 4.894219 2.016433 8.195082 4.254639 35 H 5.106459 6.114420 3.321550 10.946517 6.145306 36 H 6.938819 8.957001 3.349986 7.703599 8.245732 37 H 6.922216 9.127497 4.066648 5.637191 8.139927 38 H 8.110604 10.349057 5.836238 3.483979 9.167644 39 H 6.634346 8.688184 4.894493 3.489082 7.492649 40 H 5.128696 7.204203 2.519699 5.651248 6.210586 41 H 4.121985 4.353690 4.999510 10.842402 4.442590 42 H 7.036554 6.029471 8.306982 15.014313 6.979269 43 H 6.656178 5.978976 7.432211 14.713279 6.893943 44 H 3.259954 3.978600 4.038748 10.910564 4.128325 45 H 2.506883 4.192597 2.724891 9.139363 3.744307 46 H 5.565103 6.844485 2.972852 9.620343 6.558385 47 H 6.612048 7.847646 3.467783 10.532196 7.686548 48 H 6.028855 6.828325 4.173125 11.315525 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332641 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823325 3.914571 2.549921 1.534528 0.000000 16 C 5.431435 2.956389 2.519684 1.506435 2.483362 17 C 7.213071 4.762412 4.813718 3.913962 4.678816 18 C 6.666185 4.352931 4.273117 3.670948 4.347263 19 C 10.383271 8.933405 8.947524 8.927208 9.260070 20 C 7.384674 5.330344 5.292965 4.938429 5.479205 21 C 8.370999 6.359986 6.527513 6.144264 6.769314 22 C 9.253992 7.440808 7.598713 7.344158 7.883436 23 C 9.254772 7.635162 7.637339 7.540663 7.923025 24 C 8.372371 6.804363 6.617729 6.603146 6.862501 25 C 7.391608 5.607085 5.360129 5.240019 5.551720 26 C 3.205166 2.505047 1.524031 2.531403 3.009774 27 C 3.568179 3.563118 2.535887 3.625758 3.681614 28 C 4.203045 4.693195 3.806574 4.771997 4.693534 29 C 4.523694 5.048762 4.346820 5.122780 5.147425 30 C 4.237495 4.365209 3.842853 4.415301 4.688997 31 C 3.584148 3.090219 2.554047 3.111838 3.649197 32 H 3.129567 4.454426 5.178356 6.606808 7.553483 33 H 1.081597 2.861584 3.525871 4.817421 5.837193 34 H 4.281838 2.622213 1.931532 2.536923 3.106732 35 H 4.895390 2.768315 2.165950 1.093334 2.160867 36 H 8.138458 5.720357 5.872013 4.950008 5.679401 37 H 8.606610 6.502836 6.806553 6.303109 7.046353 38 H 10.092303 8.299531 8.558215 8.276057 8.865648 39 H 8.626587 7.271500 6.969349 7.084829 7.205656 40 H 6.838681 5.127657 4.648721 4.614750 4.772554 41 H 3.859478 3.810868 2.736482 3.877214 3.825179 42 H 5.346913 6.093337 5.429671 6.175237 6.117888 43 H 4.902177 5.042142 4.687620 5.084947 5.405950 44 H 2.748662 1.091605 2.187455 2.818661 4.240886 45 H 3.314489 1.091668 2.179275 2.761071 4.184080 46 H 5.981090 4.192753 2.765395 2.163005 1.091741 47 H 6.787353 4.713556 3.502545 2.171211 1.092239 48 H 5.787573 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486619 3.724069 1.399826 26 C 3.861387 6.237269 5.764050 10.336349 6.786026 27 C 4.890335 7.259065 6.597025 10.623141 7.434021 28 C 6.140719 8.543341 7.946925 11.972656 8.815747 29 C 6.575365 8.973368 8.566075 12.990133 9.583937 30 C 5.852803 8.173541 7.947321 12.764373 9.096515 31 C 4.503732 6.807728 6.584546 11.501015 7.754051 32 H 6.771835 7.996007 7.091447 8.940684 7.186812 33 H 5.693865 7.604677 7.196164 11.288439 8.065643 34 H 2.522479 4.278923 3.262424 7.142191 3.856187 35 H 2.120273 4.255641 4.327229 9.806260 5.702959 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737933 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184732 5.877933 4.636272 2.673106 3.405342 40 H 3.772838 4.023319 2.683259 4.600322 2.149140 41 H 4.929959 7.191079 6.352625 9.895165 7.004766 42 H 7.641057 10.040347 9.644634 14.016557 10.657955 43 H 6.484416 8.709542 8.627260 13.634106 9.850250 44 H 3.351603 5.078094 4.946085 9.820978 6.065571 45 H 2.564226 3.917458 3.498400 8.054291 4.423329 46 H 2.756047 4.794577 4.179190 8.561110 5.074715 47 H 2.696661 4.495621 4.398067 9.428296 5.583279 48 H 3.437404 5.712068 5.401927 10.235691 6.524953 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043164 9.094184 9.062683 7.972182 6.755463 27 C 8.751707 9.673148 9.446134 8.242714 7.147614 28 C 10.133503 11.059487 10.815948 9.594853 8.519484 29 C 10.860037 11.885012 11.770826 10.608557 9.453295 30 C 10.304271 11.426028 11.472665 10.406423 9.166400 31 C 8.939911 10.082319 10.183428 9.165269 7.896525 32 H 7.977263 8.427351 8.140722 7.360347 6.849381 33 H 9.076990 10.046663 10.108097 9.211311 8.148999 34 H 5.175503 6.058440 5.889983 4.774805 3.598508 35 H 6.796185 8.068380 8.396180 7.547221 6.170880 36 H 2.926055 4.245387 5.259626 5.274995 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344028 9.150908 8.790042 7.531585 6.537540 42 H 11.939717 12.955286 12.815460 11.634114 10.498757 43 H 11.007171 12.180932 12.313810 11.297215 10.025324 44 H 7.008905 8.169823 8.492939 7.736990 6.502715 45 H 5.355581 6.449336 6.740519 6.029428 4.845735 46 H 6.432135 7.417504 7.287117 6.130102 4.898562 47 H 6.784376 7.936850 8.077422 7.109339 5.797398 48 H 7.829519 8.930539 8.921486 7.809965 6.527727 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555770 5.486431 6.282383 7.062418 7.116598 33 H 3.026015 3.484123 3.852063 3.854833 3.435916 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968303 5.018285 4.062166 36 H 7.288108 8.332775 9.610358 10.006592 9.160146 37 H 8.325699 9.172536 10.535566 11.145378 10.466052 38 H 10.066710 10.690405 12.076602 12.870373 12.364806 39 H 8.213284 8.302465 9.607626 10.716241 10.653849 40 H 5.948223 6.225158 7.577985 8.564201 8.370345 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734895 3.973919 4.898682 4.949042 4.018687 45 H 3.456499 4.470857 5.686998 6.109058 5.412055 46 H 3.350399 3.701924 4.812326 5.528513 5.299704 47 H 4.010669 4.736858 5.666153 6.000052 5.444447 48 H 2.669737 3.181401 3.947201 4.292495 3.923318 31 32 33 34 35 31 C 0.000000 32 H 6.411540 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.881007 4.865398 0.000000 35 H 2.792148 7.124610 4.746485 3.537609 0.000000 36 H 7.798884 8.815361 8.533833 5.318134 5.198803 37 H 9.084044 8.440403 9.244470 5.702678 6.800873 38 H 11.008026 9.191799 10.887725 7.081060 8.937802 39 H 9.484284 7.399884 9.493962 5.053161 8.091924 40 H 7.156018 6.464206 7.559710 2.810597 5.629115 41 H 3.371464 5.128757 4.055775 3.180202 4.515088 42 H 3.388367 7.825361 4.616165 6.935453 6.025878 43 H 2.133801 7.914548 3.969323 6.558044 4.529358 44 H 2.787702 5.163009 2.714193 3.617900 2.592945 45 H 4.094693 4.590169 3.807011 2.510076 3.091217 46 H 4.293682 7.291118 6.156107 2.657907 3.062331 47 H 4.447391 8.528199 6.766040 3.933993 2.517888 48 H 3.119817 7.773031 5.643913 3.751426 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309965 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289124 4.958116 4.298251 0.000000 40 H 4.746978 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877825 10.191184 7.486504 5.567703 42 H 11.068913 12.228514 13.944781 11.703269 9.590514 43 H 9.643808 11.082711 13.086137 11.599317 9.274020 44 H 5.965994 7.004325 8.971542 8.267247 6.075403 45 H 4.824985 5.459913 7.269918 6.604378 4.538205 46 H 5.807190 6.867849 8.445875 6.358132 4.011348 47 H 5.388590 6.974386 8.872164 7.525477 5.128704 48 H 6.710521 8.108406 9.923095 8.076564 5.683618 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945765 4.491574 0.000000 45 H 4.550929 7.164021 6.059297 1.779292 0.000000 46 H 3.530800 6.493099 6.136213 4.755739 4.369447 47 H 4.902372 6.922402 6.029080 4.927150 4.844576 48 H 3.520050 5.196625 4.635347 4.446889 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215692382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000003 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2737. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2565 461. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2737. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2861 2405. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 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 0.000000029 -0.000004353 -0.000002135 2 9 -0.000001206 -0.000001822 -0.000000540 3 9 0.000001981 0.000004366 0.000001535 4 8 0.000000732 0.000001247 0.000000420 5 7 -0.000003038 0.000000981 0.000001383 6 7 -0.000002924 0.000002081 0.000001960 7 7 -0.000003921 0.000003042 0.000002871 8 7 0.000000713 -0.000001390 -0.000000956 9 7 0.000001195 0.000001574 0.000000373 10 6 -0.000003722 0.000003359 0.000002741 11 6 -0.000003533 0.000001898 0.000002075 12 6 -0.000001986 -0.000000524 0.000000414 13 6 -0.000000129 0.000000156 0.000000058 14 6 0.000000984 -0.000001524 -0.000001000 15 6 0.000002890 -0.000001166 -0.000001430 16 6 0.000000640 -0.000002205 -0.000001274 17 6 0.000000043 -0.000003858 -0.000001859 18 6 0.000000427 -0.000002283 -0.000001259 19 6 0.000001124 0.000000876 0.000000158 20 6 0.000000582 -0.000001453 -0.000000865 21 6 -0.000000147 -0.000002227 -0.000001136 22 6 0.000000015 -0.000001470 -0.000000736 23 6 0.000000878 0.000000135 -0.000000228 24 6 0.000001634 0.000000915 -0.000000048 25 6 0.000001414 0.000000163 -0.000000375 26 6 0.000000242 0.000000607 0.000000273 27 6 0.000001099 0.000002235 0.000000724 28 6 0.000001079 0.000002868 0.000001031 29 6 0.000000646 0.000001844 0.000000743 30 6 -0.000000168 0.000000248 0.000000169 31 6 -0.000000418 -0.000000266 -0.000000061 32 1 -0.000004114 0.000004212 0.000003322 33 1 -0.000003531 0.000001338 0.000001676 34 1 0.000000684 0.000000850 0.000000198 35 1 0.000000325 -0.000002477 -0.000001337 36 1 -0.000000255 -0.000004854 -0.000002321 37 1 -0.000000889 -0.000003439 -0.000001421 38 1 -0.000000564 -0.000002081 -0.000000840 39 1 0.000002349 0.000002145 0.000000343 40 1 0.000002057 0.000000761 -0.000000268 41 1 0.000001519 0.000003043 0.000001035 42 1 0.000000726 0.000002356 0.000000964 43 1 -0.000000730 -0.000000539 -0.000000036 44 1 -0.000002621 -0.000001259 0.000000147 45 1 -0.000002185 -0.000000849 0.000000260 46 1 0.000003452 -0.000000201 -0.000001175 47 1 0.000003499 -0.000002283 -0.000002207 48 1 0.000003128 -0.000000773 -0.000001363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004854 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000040 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= 0.00D+00 DEPred=-3.10D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 3.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.84556514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 -0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 -0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 -0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 -0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 -0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 0.00000 0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 -0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 A79 2.12511 -0.00000 0.00000 0.00000 0.00000 2.12511 A80 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A82 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A83 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D2 3.12150 0.00000 0.00000 0.00001 0.00001 3.12151 D3 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 -0.00000 0.00000 -0.00000 -0.00000 -3.11002 D5 1.18028 -0.00000 0.00000 0.00001 0.00001 1.18028 D6 -0.94345 0.00000 0.00000 0.00001 0.00001 -0.94344 D7 -3.03978 -0.00000 0.00000 0.00001 0.00001 -3.03977 D8 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D9 3.08010 -0.00000 0.00000 -0.00000 -0.00000 3.08010 D10 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D11 3.13775 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-3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13924 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13873 -0.00000 0.00000 -0.00000 -0.00000 3.13873 D87 -3.11452 0.00000 0.00000 0.00000 0.00000 -3.11452 D88 0.01723 0.00000 0.00000 -0.00000 -0.00000 0.01723 D89 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D90 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D91 0.00833 0.00000 0.00000 0.00000 0.00000 0.00833 D92 -3.12969 0.00000 0.00000 0.00000 0.00000 -3.12969 D93 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D94 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D95 -0.00546 0.00000 0.00000 0.00000 0.00000 -0.00546 D96 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D98 -3.13493 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 -0.00000 0.00000 0.00000 0.00000 3.13849 D100 0.00387 0.00000 0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 0.00000 0.00000 0.00000 -3.10763 D102 0.02451 0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.549426D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963335 7.934031 6.651649 2 9 0 -2.033490 10.791876 2.892926 3 9 0 2.330450 9.570829 -0.073263 4 8 0 1.107544 8.410845 4.416131 5 7 0 1.139969 11.152638 5.064390 6 7 0 2.168726 10.875939 5.890122 7 7 0 2.738505 12.508561 4.434598 8 7 0 -0.478881 7.355804 6.488328 9 7 0 3.707001 4.241640 12.056703 10 6 0 3.100262 11.713550 5.476467 11 6 0 1.500054 12.121410 4.200881 12 6 0 -0.086712 10.387085 5.130326 13 6 0 -0.047049 9.169790 4.171170 14 6 0 -1.327766 8.298329 4.357736 15 6 0 -1.293588 7.068905 3.440062 16 6 0 -1.457882 7.852547 5.790807 17 6 0 -2.195261 7.250169 8.027601 18 6 0 -0.874470 7.014127 7.766724 19 6 0 2.936074 4.713964 11.333909 20 6 0 0.108864 6.431823 8.698279 21 6 0 -0.140693 6.388315 10.075661 22 6 0 0.780898 5.823558 10.942997 23 6 0 1.975855 5.299534 10.436788 24 6 0 2.241263 5.346933 9.064412 25 6 0 1.310548 5.910751 8.204364 26 6 0 0.048638 9.668730 2.734308 27 6 0 1.163745 9.371500 1.952158 28 6 0 1.248247 9.869677 0.660847 29 6 0 0.260983 10.664940 0.101221 30 6 0 -0.856144 10.968306 0.872955 31 6 0 -0.940072 10.468415 2.161384 32 1 0 4.072558 11.757403 5.945563 33 1 0 0.833744 12.504645 3.439951 34 1 0 1.010899 8.011562 5.298146 35 1 0 -2.196965 8.913796 4.110609 36 1 0 -2.752080 7.042148 8.928941 37 1 0 -1.053350 6.815335 10.477751 38 1 0 0.587766 5.792845 12.009296 39 1 0 3.170473 4.940984 8.680795 40 1 0 1.505568 5.945941 7.138811 41 1 0 1.961112 8.762118 2.357492 42 1 0 0.371495 11.034065 -0.911214 43 1 0 -1.661411 11.585850 0.492818 44 1 0 -0.929933 11.037470 4.890366 45 1 0 -0.180570 10.044678 6.162648 46 1 0 -0.400337 6.477143 3.649392 47 1 0 -2.176650 6.447432 3.604254 48 1 0 -1.273961 7.375075 2.391698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812472 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668721 4.225584 4.795386 0.000000 5 N 5.451232 3.862156 5.505892 2.817573 0.000000 6 N 5.964294 5.162255 6.106671 3.061935 1.347864 7 N 7.638889 5.300538 5.396072 4.410403 2.188717 8 N 2.556078 5.210596 7.473497 2.814934 4.366259 9 N 9.345680 12.642532 13.320331 9.083930 10.160904 10 C 7.241065 5.820617 5.998614 4.000387 2.080187 11 C 6.592591 3.995540 5.046121 3.737471 1.346784 12 C 4.075151 2.993286 5.795368 2.416991 1.447469 13 C 4.023009 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885198 2.438607 3.838770 15 C 3.721665 3.835013 5.633536 2.918724 5.023695 16 C 1.736110 4.167576 7.189664 2.963586 4.262289 17 C 1.717803 6.239771 9.565120 5.029752 5.927364 18 C 2.540270 6.274442 8.847239 4.135901 5.337401 19 C 8.191179 11.527696 12.412876 8.053950 9.164572 20 C 3.985440 7.569800 9.577513 4.821896 6.046025 21 C 4.698979 8.635144 10.919505 6.138322 7.032190 22 C 6.073635 9.869580 11.738873 7.028566 7.942673 23 C 6.757474 10.156304 11.350369 6.832462 7.988754 24 C 6.293039 9.274058 10.067093 5.681496 7.135771 25 C 4.977013 7.951059 9.107990 4.543389 6.112766 26 C 5.237053 2.371049 3.619214 2.352039 2.970231 27 C 6.417502 3.622820 2.345904 2.645218 3.585945 28 C 7.574554 4.074608 1.341414 4.031147 4.587908 29 C 7.795012 3.615845 2.347386 4.941261 5.063943 30 C 6.858599 2.344686 3.605920 4.790696 4.646135 31 C 5.538879 1.354749 4.061480 3.675623 3.636231 32 H 8.038689 6.894539 6.636439 4.725455 3.121263 33 H 6.754504 3.384353 4.815608 4.217474 2.135533 34 H 4.199110 4.773209 5.746700 0.972994 3.152405 35 H 2.829161 2.244250 6.199513 3.356499 4.130041 36 H 2.454820 7.142150 10.642651 6.093889 6.854118 37 H 4.420247 8.619926 11.417826 6.630110 7.275117 38 H 6.774908 10.722383 12.778825 8.048618 8.789996 39 H 7.120349 9.737227 9.938543 5.872220 7.469001 40 H 4.915376 7.350888 8.113831 3.694207 5.616634 41 H 6.586023 4.512588 2.588241 2.256095 3.703533 42 H 8.827696 4.507116 2.584710 5.983616 6.025982 43 H 7.277499 2.555261 4.507296 5.756749 5.379096 44 H 4.107088 2.295195 6.117087 3.357881 2.080395 45 H 3.526718 3.831801 6.739164 2.716425 2.043910 46 H 4.207734 4.675077 5.557540 2.569201 5.122012 47 H 3.480728 4.404620 6.602552 3.911530 5.938933 48 H 4.616666 3.535907 4.887653 3.292828 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445112 6.412510 0.000000 9 N 9.187324 11.286117 7.630624 0.000000 10 C 1.319266 1.359559 5.729230 9.974822 0.000000 11 C 2.202693 1.318435 5.644430 11.343514 2.086656 12 C 2.429665 3.600910 3.344642 10.006670 3.469312 13 C 3.282591 4.356157 2.974263 10.028020 4.252068 14 C 4.606272 5.853761 2.479593 10.053840 5.702870 15 C 5.699467 6.843737 3.168277 10.355955 6.710111 16 C 4.722610 6.413067 1.300666 8.886850 5.981875 17 C 6.062954 8.056203 2.307917 7.753812 7.380557 18 C 5.262725 7.371937 1.381134 6.861521 6.567218 19 C 8.257940 10.411305 6.490061 1.157518 9.128570 20 C 5.646144 7.875324 2.466388 5.387253 6.872057 21 C 6.556746 8.807314 3.730866 4.830889 7.746902 22 C 7.279022 9.533140 4.876362 3.507831 8.363875 23 C 7.197615 9.411588 5.083730 2.596176 8.185883 24 C 6.375836 8.542327 4.250995 3.510536 7.358332 25 C 5.544842 7.731836 2.869671 4.834194 6.657099 26 C 3.988896 4.265093 4.440785 11.390521 4.584009 27 C 4.333692 4.299248 5.228584 11.614019 4.653606 28 C 5.404180 4.840018 6.577390 12.945493 5.479053 29 C 6.098802 5.321204 7.231384 14.002406 6.168822 30 C 5.859210 5.289536 6.687668 13.825575 6.115624 31 C 4.871775 4.781383 5.350092 12.581150 5.372563 32 H 2.098721 2.151035 6.354861 9.693624 1.080432 33 H 3.230820 2.148826 6.125859 12.279302 3.148068 34 H 3.145736 4.894214 2.016432 8.195082 4.254638 35 H 5.106460 6.114423 3.321551 10.946518 6.145307 36 H 6.938783 8.956970 3.349986 7.703600 8.245694 37 H 6.922183 9.127469 4.066648 5.637191 8.139892 38 H 8.110584 10.349037 5.836238 3.483979 9.167619 39 H 6.634383 8.688211 4.894492 3.489082 7.492683 40 H 5.128731 7.204227 2.519698 5.651248 6.210616 41 H 4.121992 4.353682 4.999509 10.842396 4.442592 42 H 7.036563 6.029476 8.306983 15.014310 6.979279 43 H 6.656186 5.978987 7.432214 14.713283 6.893954 44 H 3.259953 3.978602 4.038761 10.910583 4.128325 45 H 2.506882 4.192597 2.724904 9.139384 3.744307 46 H 5.565102 6.844478 2.972838 9.620321 6.558380 47 H 6.612046 7.847643 3.467771 10.532176 7.686545 48 H 6.028857 6.828323 4.173116 11.315508 6.889992 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757848 2.549512 1.560284 0.000000 15 C 5.823323 3.914570 2.549920 1.534528 0.000000 16 C 5.431431 2.956387 2.519683 1.506435 2.483362 17 C 7.213052 4.762396 4.813711 3.913962 4.678823 18 C 6.666179 4.352930 4.273116 3.670948 4.347260 19 C 10.383280 8.933419 8.947527 8.927206 9.260055 20 C 7.384673 5.330350 5.292966 4.938428 5.479196 21 C 8.370989 6.359985 6.527509 6.144263 6.769308 22 C 9.253986 7.440811 7.598711 7.344156 7.883427 23 C 9.254778 7.635175 7.637342 7.540661 7.923011 24 C 8.372387 6.804383 6.617736 6.603144 6.862483 25 C 7.391621 5.607103 5.360136 5.240017 5.551704 26 C 3.205166 2.505047 1.524031 2.531404 3.009775 27 C 3.568174 3.563118 2.535887 3.625759 3.681615 28 C 4.203041 4.693194 3.806573 4.771998 4.693536 29 C 4.523695 5.048762 4.346820 5.122781 5.147428 30 C 4.237500 4.365209 3.842853 4.415303 4.689000 31 C 3.584153 3.090219 2.554047 3.111839 3.649199 32 H 3.129567 4.454426 5.178357 6.606806 7.553481 33 H 1.081597 2.861585 3.525867 4.817421 5.837191 34 H 4.281835 2.622217 1.931533 2.536919 3.106724 35 H 4.895394 2.768315 2.165949 1.093334 2.160867 36 H 8.138433 5.720338 5.872004 4.950008 5.679411 37 H 8.606591 6.502826 6.806546 6.303108 7.046352 38 H 10.092292 8.299530 8.558211 8.276056 8.865642 39 H 8.626613 7.271527 6.969359 7.084826 7.205635 40 H 6.838704 5.127682 4.648733 4.614747 4.772533 41 H 3.859469 3.810868 2.736482 3.877215 3.825180 42 H 5.346914 6.093337 5.429671 6.175239 6.117892 43 H 4.902185 5.042142 4.687620 5.084948 5.405953 44 H 2.748664 1.091606 2.187454 2.818663 4.240888 45 H 3.314489 1.091668 2.179275 2.761069 4.184077 46 H 5.981084 4.192752 2.765395 2.163005 1.091741 47 H 6.787351 4.713555 3.502545 2.171211 1.092239 48 H 5.787572 4.240501 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610190 5.704016 0.000000 20 C 3.595350 2.535447 1.474387 4.229740 0.000000 21 C 4.715817 3.026317 2.502250 3.721980 1.400482 22 C 5.972771 4.403667 3.774442 2.455360 2.420821 23 C 6.316135 5.196862 4.265375 1.438659 2.791083 24 C 5.538796 4.937614 3.764482 2.456426 2.420365 25 C 4.154519 3.757124 2.486618 3.724069 1.399826 26 C 3.861387 6.237265 5.764049 10.336350 6.786026 27 C 4.890335 7.259062 6.597023 10.623137 7.434018 28 C 6.140719 8.543338 7.946923 11.972652 8.815744 29 C 6.575366 8.973366 8.566075 12.990132 9.583936 30 C 5.852803 8.173538 7.947322 12.764375 9.096517 31 C 4.503732 6.807724 6.584546 11.501018 7.754053 32 H 6.771825 7.995974 7.091430 8.940688 7.186802 33 H 5.693864 7.604664 7.196162 11.288449 8.065645 34 H 2.522475 4.278914 3.262419 7.142191 3.856184 35 H 2.120274 4.255642 4.327230 9.806261 5.702961 36 H 3.489926 1.079692 2.208382 6.599955 2.934399 37 H 4.817355 2.737934 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184731 5.877933 4.636271 2.673106 3.405342 40 H 3.772837 4.023319 2.683259 4.600322 2.149140 41 H 4.929959 7.191075 6.352621 9.895159 7.004761 42 H 7.641058 10.040345 9.644633 14.016554 10.657953 43 H 6.484417 8.709539 8.627261 13.634109 9.850252 44 H 3.351605 5.078084 4.946089 9.820997 6.065582 45 H 2.564221 3.917437 3.498399 8.054311 4.423338 46 H 2.756046 4.794584 4.179184 8.561089 5.074702 47 H 2.696662 4.495634 4.398064 9.428277 5.583270 48 H 3.437404 5.712075 5.401924 10.235675 6.524944 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043160 9.094182 9.062684 7.972186 6.755467 27 C 8.751700 9.673141 9.446131 8.242715 7.147616 28 C 10.133496 11.059480 10.815944 9.594852 8.519484 29 C 10.860033 11.885008 11.770825 10.608558 9.453297 30 C 10.304270 11.426027 11.472667 10.406427 9.166404 31 C 8.939910 10.082319 10.183431 9.165275 7.896530 32 H 7.977236 8.427330 8.140721 7.360366 6.849395 33 H 9.076985 10.046662 10.108104 9.211325 8.149012 34 H 5.175495 6.058433 5.889982 4.774810 3.598514 35 H 6.796187 8.068381 8.396182 7.547221 6.170880 36 H 2.926056 4.245388 5.259626 5.274996 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393474 2.146624 1.083824 41 H 8.344019 9.150899 8.790036 7.531584 6.537541 42 H 11.939713 12.955282 12.815458 11.634115 10.498758 43 H 11.007172 12.180933 12.313814 11.297220 10.025329 44 H 7.008910 8.169833 8.492956 7.737012 6.502736 45 H 5.355581 6.449342 6.740537 6.029454 4.845759 46 H 6.432125 7.417491 7.287098 6.130079 4.898540 47 H 6.784373 7.936842 8.077405 7.109316 5.797377 48 H 7.829513 8.930530 8.921471 7.809947 6.527711 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555777 5.486439 6.282393 7.062430 7.116610 33 H 3.026010 3.484110 3.852050 3.854826 3.435917 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018287 4.062168 36 H 7.288102 8.332771 9.610354 10.006589 9.160142 37 H 8.325693 9.172526 10.535557 11.145372 10.466048 38 H 10.066705 10.690396 12.076593 12.870368 12.364804 39 H 8.213291 8.302469 9.607629 10.716245 10.653855 40 H 5.948231 6.225164 7.577990 8.564206 8.370352 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973916 4.898678 4.949037 4.018684 45 H 3.456499 4.470858 5.686998 6.109058 5.412055 46 H 3.350400 3.701926 4.812329 5.528517 5.299708 47 H 4.010670 4.736859 5.666156 6.000056 5.444450 48 H 2.669738 3.181402 3.947203 4.292499 3.923322 31 32 33 34 35 31 C 0.000000 32 H 6.411549 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.881007 4.865394 0.000000 35 H 2.792149 7.124610 4.746490 3.537607 0.000000 36 H 7.798879 8.815319 8.533816 5.318125 5.198803 37 H 9.084040 8.440361 9.244458 5.702666 6.800875 38 H 11.008025 9.191767 10.887720 7.081052 8.937804 39 H 9.484292 7.399920 9.493983 5.053170 8.091924 40 H 7.156026 6.464238 7.559729 2.810612 5.629114 41 H 3.371465 5.128761 4.055759 3.180202 4.515089 42 H 3.388367 7.825374 4.616158 6.935453 6.025880 43 H 2.133800 7.914560 3.969329 6.558044 4.529359 44 H 2.787700 5.163009 2.714197 3.617904 2.592948 45 H 4.094692 4.590169 3.807013 2.510083 3.091214 46 H 4.293685 7.291113 6.156102 2.657897 3.062331 47 H 4.447393 8.528195 6.766040 3.933985 2.517888 48 H 3.119820 7.773032 5.643911 3.751418 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309966 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289125 4.958116 4.298251 0.000000 40 H 4.746978 4.295629 4.958571 2.481846 0.000000 41 H 8.267794 8.877813 10.191172 7.486507 5.567710 42 H 11.068911 12.228508 13.944775 11.703271 9.590518 43 H 9.643804 11.082709 13.086137 11.599324 9.274026 44 H 5.965979 7.004322 8.971548 8.267274 6.075429 45 H 4.824959 5.459901 7.269919 6.604411 4.538237 46 H 5.807199 6.867844 8.445864 6.358104 4.011321 47 H 5.388608 6.974390 8.872159 7.525448 5.128676 48 H 6.710531 8.108405 9.923088 8.076542 5.683598 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945760 4.491571 0.000000 45 H 4.550930 7.164020 6.059296 1.779292 0.000000 46 H 3.530801 6.493103 6.136216 4.755740 4.369445 47 H 4.902373 6.922406 6.029083 4.927152 4.844573 48 H 3.520050 5.196630 4.635352 4.446890 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367501 0.0722976 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218628275 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000011 0.000008 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2037 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2777. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2768 371. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000104 -0.000004258 -0.000002079 2 9 -0.000001130 -0.000001877 -0.000000556 3 9 0.000001962 0.000004331 0.000001519 4 8 0.000000738 0.000001323 0.000000373 5 7 -0.000002536 0.000001241 0.000001464 6 7 -0.000003174 0.000001890 0.000001787 7 7 -0.000004239 0.000003468 0.000002748 8 7 0.000000900 -0.000001207 -0.000000729 9 7 0.000001251 0.000001543 0.000000435 10 6 -0.000003819 0.000003000 0.000002859 11 6 -0.000003565 0.000001688 0.000001896 12 6 -0.000002026 -0.000000131 0.000000526 13 6 0.000000188 -0.000000131 -0.000000032 14 6 0.000000803 -0.000001556 -0.000001132 15 6 0.000002878 -0.000001214 -0.000001536 16 6 0.000000557 -0.000002267 -0.000001285 17 6 -0.000000011 -0.000004035 -0.000002021 18 6 0.000000430 -0.000002195 -0.000001282 19 6 0.000000924 0.000001006 -0.000000032 20 6 0.000000583 -0.000001435 -0.000000909 21 6 -0.000000187 -0.000002266 -0.000000942 22 6 0.000000018 -0.000001512 -0.000000702 23 6 0.000000971 0.000000094 -0.000000209 24 6 0.000001693 0.000000945 -0.000000006 25 6 0.000001569 0.000000136 -0.000000395 26 6 0.000000228 0.000000742 0.000000201 27 6 0.000000921 0.000002274 0.000000880 28 6 0.000001347 0.000002754 0.000001013 29 6 0.000000484 0.000001886 0.000000742 30 6 -0.000000281 0.000000307 0.000000263 31 6 -0.000000302 -0.000000321 0.000000011 32 1 -0.000004016 0.000004214 0.000003346 33 1 -0.000003465 0.000001299 0.000001811 34 1 0.000000703 0.000000863 0.000000200 35 1 0.000000313 -0.000002487 -0.000001294 36 1 -0.000000277 -0.000004930 -0.000002344 37 1 -0.000000909 -0.000003497 -0.000001434 38 1 -0.000000609 -0.000002111 -0.000000875 39 1 0.000002334 0.000002201 0.000000330 40 1 0.000002067 0.000000780 -0.000000245 41 1 0.000001498 0.000003023 0.000001011 42 1 0.000000748 0.000002373 0.000000887 43 1 -0.000000709 -0.000000523 -0.000000046 44 1 -0.000002595 -0.000001328 0.000000239 45 1 -0.000002204 -0.000000871 0.000000228 46 1 0.000003439 -0.000000201 -0.000001160 47 1 0.000003508 -0.000002262 -0.000002202 48 1 0.000003107 -0.000000765 -0.000001325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004930 RMS 0.000001855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000411 RMS 0.000000091 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -1.41D-11 DEPred=-7.55D-12 R= 1.87D+00 Trust test= 1.87D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.80123139D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00829 A10 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 -0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 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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 0.000046 0.000004 NO Predicted change in Energy=-5.118155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963359 7.933955 6.651622 2 9 0 -2.033474 10.791906 2.892957 3 9 0 2.330418 9.570813 -0.073286 4 8 0 1.107540 8.410820 4.416115 5 7 0 1.140003 11.152613 5.064387 6 7 0 2.168770 10.875893 5.890098 7 7 0 2.738536 12.508537 4.434592 8 7 0 -0.478880 7.355820 6.488333 9 7 0 3.707011 4.241720 12.056738 10 6 0 3.100305 11.713505 5.476441 11 6 0 1.500079 12.121396 4.200887 12 6 0 -0.086685 10.387071 5.130335 13 6 0 -0.047045 9.169781 4.171169 14 6 0 -1.327773 8.298337 4.357736 15 6 0 -1.293621 7.068923 3.440048 16 6 0 -1.457887 7.852539 5.790803 17 6 0 -2.195284 7.250094 8.027573 18 6 0 -0.874480 7.014107 7.766717 19 6 0 2.936081 4.714028 11.333937 20 6 0 0.108859 6.431824 8.698280 21 6 0 -0.140725 6.388279 10.075656 22 6 0 0.780870 5.823542 10.943001 23 6 0 1.975858 5.299576 10.436807 24 6 0 2.241294 5.347013 9.064437 25 6 0 1.310574 5.910810 8.204380 26 6 0 0.048637 9.668732 2.734310 27 6 0 1.163731 9.371491 1.952147 28 6 0 1.248228 9.869674 0.660838 29 6 0 0.260969 10.664955 0.101227 30 6 0 -0.856145 10.968334 0.872975 31 6 0 -0.940067 10.468435 2.161402 32 1 0 4.072609 11.757344 5.945522 33 1 0 0.833758 12.504646 3.439975 34 1 0 1.010903 8.011547 5.298135 35 1 0 -2.196965 8.913819 4.110623 36 1 0 -2.752111 7.042036 8.928900 37 1 0 -1.053408 6.815254 10.477735 38 1 0 0.587716 5.792800 12.009295 39 1 0 3.170528 4.941109 8.680832 40 1 0 1.505616 5.946028 7.138833 41 1 0 1.961093 8.762093 2.357469 42 1 0 0.371476 11.034084 -0.911207 43 1 0 -1.661407 11.585892 0.492850 44 1 0 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6.239783 9.565125 5.029768 5.927416 18 C 2.540271 6.274438 8.847245 4.135909 5.337410 19 C 8.191179 11.527672 12.412893 8.053949 9.164525 20 C 3.985440 7.569787 9.577522 4.821901 6.046013 21 C 4.698977 8.635137 10.919527 6.138342 7.032208 22 C 6.073634 9.869568 11.738897 7.028582 7.942674 23 C 6.757473 10.156284 11.350384 6.832462 7.988715 24 C 6.293041 9.274032 10.067095 5.681480 7.135701 25 C 4.977015 7.951036 9.107988 4.543371 6.112703 26 C 5.237070 2.371049 3.619214 2.352039 2.970226 27 C 6.417511 3.622820 2.345904 2.645219 3.585944 28 C 7.574560 4.074608 1.341414 4.031148 4.587907 29 C 7.795019 3.615845 2.347386 4.941262 5.063938 30 C 6.858612 2.344686 3.605920 4.790697 4.646128 31 C 5.538897 1.354749 4.061480 3.675623 3.636223 32 H 8.038764 6.894525 6.636430 4.725457 3.121262 33 H 6.754554 3.384336 4.815638 4.217490 2.135532 34 H 4.199132 4.773207 5.746702 0.972994 3.152395 35 H 2.829164 2.244248 6.199510 3.356499 4.130038 36 H 2.454820 7.142168 10.642657 6.093907 6.854184 37 H 4.420243 8.619928 11.417856 6.630141 7.275168 38 H 6.774906 10.722375 12.778856 8.048642 8.790014 39 H 7.120351 9.737195 9.938537 5.872191 7.468901 40 H 4.915381 7.350861 8.113816 3.694165 5.616540 41 H 6.586030 4.512588 2.588242 2.256096 3.703536 42 H 8.827701 4.507116 2.584710 5.983616 6.025978 43 H 7.277513 2.555261 4.507296 5.756749 5.379088 44 H 4.107146 2.295194 6.117095 3.357882 2.080395 45 H 3.526794 3.831801 6.739165 2.716422 2.043911 46 H 4.207700 4.675073 5.557528 2.569206 5.122016 47 H 3.480667 4.404617 6.602542 3.911533 5.938934 48 H 4.616632 3.535901 4.887643 3.292834 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445093 6.412496 0.000000 9 N 9.187268 11.286068 7.630626 0.000000 10 C 1.319265 1.359560 5.729215 9.974767 0.000000 11 C 2.202693 1.318434 5.644413 11.343466 2.086656 12 C 2.429664 3.600910 3.344616 10.006624 3.469311 13 C 3.282587 4.356161 2.974253 10.028007 4.252067 14 C 4.606273 5.853764 2.479596 10.053846 5.702872 15 C 5.699468 6.843742 3.168305 10.356001 6.710114 16 C 4.722624 6.413080 1.300666 8.886852 5.981889 17 C 6.063019 8.056259 2.307917 7.753811 7.380622 18 C 5.262743 7.371953 1.381135 6.861521 6.567238 19 C 8.257889 10.411261 6.490063 1.157518 9.128522 20 C 5.646138 7.875321 2.466389 5.387253 6.872055 21 C 6.556778 8.807343 3.730867 4.830888 7.746940 22 C 7.279035 9.533153 4.876363 3.507831 8.363894 23 C 7.197575 9.411555 5.083732 2.596176 8.185847 24 C 6.375752 8.542257 4.250997 3.510536 7.358250 25 C 5.544768 7.731777 2.869673 4.834194 6.657030 26 C 3.988885 4.265092 4.440779 11.390515 4.584000 27 C 4.333681 4.299255 5.228583 11.614025 4.653600 28 C 5.404169 4.840024 6.577389 12.945502 5.479045 29 C 6.098789 5.321201 7.231381 14.002407 6.168810 30 C 5.859197 5.289525 6.687662 13.825566 6.115609 31 C 4.871762 4.781373 5.350084 12.581137 5.372549 32 H 2.098720 2.151035 6.354849 9.693567 1.080432 33 H 3.230820 2.148826 6.125840 12.279256 3.148068 34 H 3.145720 4.894215 2.016433 8.195079 4.254631 35 H 5.106458 6.114419 3.321548 10.946515 6.145304 36 H 6.938865 8.957044 3.349986 7.703597 8.245778 37 H 6.922257 9.127535 4.066648 5.637191 8.139972 38 H 8.110619 10.349072 5.836239 3.483978 9.167662 39 H 6.634258 8.688104 4.894494 3.489083 7.492557 40 H 5.128615 7.204133 2.519701 5.651247 6.210505 41 H 4.121984 4.353699 4.999511 10.842409 4.442592 42 H 7.036551 6.029473 8.306980 15.014313 6.979267 43 H 6.656174 5.978971 7.432206 14.713269 6.893937 44 H 3.259953 3.978599 4.038730 10.910529 4.128324 45 H 2.506884 4.192597 2.724869 9.139326 3.744307 46 H 5.565105 6.844489 2.972875 9.620381 6.558387 47 H 6.612049 7.847648 3.467803 10.532232 7.686549 48 H 6.028854 6.828326 4.173140 11.315556 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332642 1.550279 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823326 3.914572 2.549921 1.534528 0.000000 16 C 5.431440 2.956394 2.519686 1.506435 2.483362 17 C 7.213100 4.762436 4.813728 3.913961 4.678804 18 C 6.666188 4.352931 4.273118 3.670949 4.347269 19 C 10.383236 8.933376 8.947515 8.927211 9.260097 20 C 7.384664 5.330332 5.292962 4.938431 5.479220 21 C 8.371007 6.359988 6.527518 6.144266 6.769323 22 C 9.253989 7.440801 7.598715 7.344161 7.883451 23 C 9.254743 7.635137 7.637332 7.540666 7.923050 24 C 8.372322 6.804324 6.617713 6.603150 6.862533 25 C 7.391565 5.607048 5.360113 5.240022 5.551750 26 C 3.205167 2.505047 1.524031 2.531402 3.009772 27 C 3.568184 3.563120 2.535887 3.625757 3.681610 28 C 4.203050 4.693197 3.806574 4.771995 4.693528 29 C 4.523696 5.048763 4.346820 5.122777 5.147419 30 C 4.237493 4.365209 3.842853 4.415300 4.688992 31 C 3.584145 3.090218 2.554047 3.111837 3.649195 32 H 3.129567 4.454425 5.178355 6.606809 7.553484 33 H 1.081597 2.861583 3.525873 4.817421 5.837194 34 H 4.281834 2.622206 1.931531 2.536928 3.106745 35 H 4.895389 2.768314 2.165950 1.093334 2.160867 36 H 8.138496 5.720388 5.872025 4.950007 5.679385 37 H 8.606640 6.502855 6.806566 6.303111 7.046354 38 H 10.092312 8.299532 8.558221 8.276060 8.865660 39 H 8.626519 7.271449 6.969326 7.084833 7.205695 40 H 6.838620 5.127606 4.648696 4.614754 4.772592 41 H 3.859487 3.810870 2.736482 3.877212 3.825175 42 H 5.346915 6.093338 5.429672 6.175234 6.117881 43 H 4.902173 5.042141 4.687620 5.084946 5.405946 44 H 2.748661 1.091605 2.187455 2.818660 4.240886 45 H 3.314489 1.091668 2.179274 2.761072 4.184082 46 H 5.981092 4.192755 2.765395 2.163005 1.091741 47 H 6.787354 4.713556 3.502546 2.171211 1.092239 48 H 5.787573 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610188 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403665 3.774441 2.455360 2.420822 23 C 6.316136 5.196860 4.265375 1.438658 2.791083 24 C 5.538798 4.937615 3.764483 2.456426 2.420365 25 C 4.154521 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237277 5.764052 10.336344 6.786025 27 C 4.890335 7.259071 6.597028 10.623143 7.434024 28 C 6.140719 8.543346 7.946927 11.972659 8.815750 29 C 6.575365 8.973372 8.566076 12.990132 9.583937 30 C 5.852803 8.173547 7.947321 12.764366 9.096513 31 C 4.503732 6.807735 6.584546 11.501006 7.754047 32 H 6.771841 7.996044 7.091455 8.940638 7.186804 33 H 5.693868 7.604701 7.196165 11.288407 8.065632 34 H 2.522485 4.278934 3.262430 7.142188 3.856189 35 H 2.120273 4.255641 4.327227 9.806257 5.702957 36 H 3.489926 1.079692 2.208382 6.599952 2.934398 37 H 4.817354 2.737931 2.724185 4.589581 2.159709 38 H 6.862701 5.071776 4.650708 2.671082 3.405947 39 H 6.184733 5.877934 4.636272 2.673106 3.405342 40 H 3.772840 4.023321 2.683261 4.600321 2.149141 41 H 4.929959 7.191084 6.352629 9.895172 7.004771 42 H 7.641056 10.040350 9.644635 14.016557 10.657955 43 H 6.484416 8.709547 8.627259 13.634096 9.850245 44 H 3.351605 5.078117 4.946081 9.820945 6.065555 45 H 2.564232 3.917489 3.498400 8.054255 4.423312 46 H 2.756049 4.794567 4.179200 8.561147 5.074737 47 H 2.696660 4.495601 4.398072 9.428330 5.583297 48 H 3.437404 5.712057 5.401933 10.235720 6.524967 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789412 2.426711 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043170 9.094188 9.062679 7.972171 6.755452 27 C 8.751717 9.673158 9.446136 8.242708 7.147607 28 C 10.133513 11.059497 10.815951 9.594848 8.519478 29 C 10.860043 11.885017 11.770826 10.608550 9.453288 30 C 10.304273 11.426028 11.472660 10.406413 9.166391 31 C 8.939912 10.082318 10.183420 9.165256 7.896513 32 H 7.977283 8.427357 8.140686 7.360278 6.849323 33 H 9.076994 10.046658 10.108070 9.211267 8.148962 34 H 5.175514 6.058448 5.889981 4.774792 3.598494 35 H 6.796182 8.068377 8.396178 7.547220 6.170879 36 H 2.926053 4.245384 5.259624 5.274995 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406647 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344042 9.150922 8.790048 7.531581 6.537535 42 H 11.939724 12.955292 12.815461 11.634108 10.498751 43 H 11.007171 12.180929 12.313803 11.297203 10.025314 44 H 7.008900 8.169810 8.492910 7.736949 6.502679 45 H 5.355581 6.449326 6.740487 6.029381 4.845691 46 H 6.432151 7.417527 7.287151 6.130144 4.898600 47 H 6.784383 7.936865 8.077452 7.109381 5.797437 48 H 7.829528 8.930555 8.921511 7.809997 6.527756 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555766 5.486430 6.282381 7.062415 7.116593 33 H 3.026019 3.484132 3.852073 3.854840 3.435916 34 H 3.200846 3.615029 5.001348 5.883097 5.640079 35 H 2.739864 4.020294 4.968302 5.018283 4.062165 36 H 7.288118 8.332782 9.610363 10.006597 9.160154 37 H 8.325712 9.172552 10.535582 11.145389 10.466060 38 H 10.066718 10.690419 12.076616 12.870382 12.364809 39 H 8.213267 8.302453 9.607616 10.716230 10.653834 40 H 5.948204 6.225142 7.577972 8.564188 8.370331 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734896 3.973922 4.898685 4.949044 4.018688 45 H 3.456498 4.470857 5.686999 6.109058 5.412055 46 H 3.350396 3.701919 4.812319 5.528506 5.299699 47 H 4.010667 4.736854 5.666148 6.000046 5.444442 48 H 2.669735 3.181398 3.947195 4.292488 3.923312 31 32 33 34 35 31 C 0.000000 32 H 6.411534 0.000000 33 H 2.987869 4.162497 0.000000 34 H 4.436404 4.880999 4.865396 0.000000 35 H 2.792147 7.124608 4.746482 3.537612 0.000000 36 H 7.798894 8.815411 8.533865 5.318146 5.198803 37 H 9.084051 8.440454 9.244493 5.702697 6.800869 38 H 11.008028 9.191823 10.887730 7.081073 8.937798 39 H 9.484266 7.399780 9.493902 5.053139 8.091924 40 H 7.156001 6.464120 7.559657 2.810566 5.629116 41 H 3.371464 5.128758 4.055787 3.180204 4.515087 42 H 3.388367 7.825358 4.616172 6.935454 6.025877 43 H 2.133801 7.914542 3.969321 6.558044 4.529357 44 H 2.787703 5.163008 2.714191 3.617894 2.592943 45 H 4.094692 4.590169 3.807010 2.510067 3.091218 46 H 4.293679 7.291121 6.156110 2.657922 3.062330 47 H 4.447389 8.528200 6.766039 3.934005 2.517888 48 H 3.119813 7.773031 5.643913 3.751438 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309960 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289125 4.958117 4.298252 0.000000 40 H 4.746980 4.295629 4.958571 2.481845 0.000000 41 H 8.267805 8.877845 10.191203 7.486493 5.567686 42 H 11.068918 12.228525 13.944791 11.703258 9.590502 43 H 9.643816 11.082716 13.086137 11.599301 9.274006 44 H 5.966023 7.004336 8.971536 8.267196 6.075358 45 H 4.825024 5.459933 7.269917 6.604318 4.538146 46 H 5.807175 6.867856 8.445895 6.358181 4.011396 47 H 5.388563 6.974378 8.872172 7.525530 5.128757 48 H 6.710506 8.108408 9.923108 8.076604 5.683654 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466640 5.945768 4.491575 0.000000 45 H 4.550929 7.164021 6.059297 1.779292 0.000000 46 H 3.530794 6.493091 6.136208 4.755739 4.369450 47 H 4.902368 6.922395 6.029076 4.927149 4.844578 48 H 3.520048 5.196617 4.635341 4.446887 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722979 0.0649761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1214679756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000030 -0.000022 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3135. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1107 588. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3135. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3227 384. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000237 -0.000004483 -0.000002230 2 9 -0.000001236 -0.000001754 -0.000000567 3 9 0.000002049 0.000004379 0.000001478 4 8 0.000000711 0.000001104 0.000000449 5 7 -0.000003347 0.000001081 0.000001244 6 7 -0.000002731 0.000002180 0.000001935 7 7 -0.000003783 0.000002736 0.000002881 8 7 0.000000554 -0.000001427 -0.000001099 9 7 0.000001103 0.000001628 0.000000269 10 6 -0.000003505 0.000003565 0.000002836 11 6 -0.000003826 0.000001817 0.000002333 12 6 -0.000001906 -0.000000866 0.000000273 13 6 -0.000000475 0.000000493 0.000000092 14 6 0.000001261 -0.000001491 -0.000000911 15 6 0.000002884 -0.000001083 -0.000001287 16 6 0.000000579 -0.000002195 -0.000001267 17 6 -0.000000022 -0.000003731 -0.000001749 18 6 0.000000477 -0.000002374 -0.000001251 19 6 0.000001192 0.000000835 0.000000237 20 6 0.000000622 -0.000001479 -0.000000853 21 6 -0.000000100 -0.000002276 -0.000001223 22 6 0.000000224 -0.000001556 -0.000000880 23 6 0.000000837 0.000000138 -0.000000176 24 6 0.000001491 0.000000947 0.000000126 25 6 0.000001386 0.000000181 -0.000000341 26 6 0.000000294 0.000000493 0.000000233 27 6 0.000001195 0.000002160 0.000000707 28 6 0.000000804 0.000002908 0.000001188 29 6 0.000000833 0.000001850 0.000000603 30 6 -0.000000137 0.000000199 0.000000213 31 6 -0.000000494 -0.000000282 -0.000000042 32 1 -0.000004090 0.000004238 0.000003324 33 1 -0.000003489 0.000001389 0.000001634 34 1 0.000000671 0.000000895 0.000000143 35 1 0.000000324 -0.000002446 -0.000001386 36 1 -0.000000250 -0.000004837 -0.000002292 37 1 -0.000000919 -0.000003395 -0.000001415 38 1 -0.000000550 -0.000002069 -0.000000862 39 1 0.000002330 0.000002151 0.000000358 40 1 0.000002034 0.000000784 -0.000000304 41 1 0.000001516 0.000003092 0.000001030 42 1 0.000000710 0.000002343 0.000001014 43 1 -0.000000758 -0.000000539 -0.000000035 44 1 -0.000002643 -0.000001199 0.000000054 45 1 -0.000002158 -0.000000800 0.000000323 46 1 0.000003464 -0.000000188 -0.000001207 47 1 0.000003477 -0.000002321 -0.000002210 48 1 0.000003159 -0.000000796 -0.000001390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004837 RMS 0.000001855 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 0.000000100 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= 7.19D-11 DEPred=-5.12D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.30647701D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616930D-03 Quartic linear search produced a step of -0.83136. Iteration 1 RMS(Cart)= 0.00004142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 0.00000 3.24618 R3 2.56010 0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 0.00000 -0.00000 2.92960 R19 2.06283 0.00000 0.00000 -0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61642 0.00000 -0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 0.00000 0.00000 -0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 0.00000 1.78654 A8 1.95550 0.00000 -0.00000 -0.00000 -0.00000 1.95550 A9 2.00829 -0.00000 -0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 -0.00000 -0.00000 0.00000 0.00000 1.90658 A17 1.85650 -0.00000 -0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 -0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 0.00000 1.91875 A20 1.90534 0.00000 0.00000 -0.00000 0.00000 1.90534 A21 1.91530 0.00000 -0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 -0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 -0.00000 0.00000 0.00000 1.86501 A24 1.92153 -0.00000 -0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 0.00000 -0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 -0.00000 0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 -0.00000 0.00000 0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 0.00000 0.00000 -0.00000 0.00000 1.92814 A36 1.90103 -0.00000 -0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 -0.00000 -0.00000 0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 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0.00000 2.09061 A58 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 -0.00000 -0.00000 0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 -0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 -0.00000 0.00000 -0.00000 2.10432 A64 2.08205 -0.00000 -0.00000 0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 -0.00000 0.00000 2.09679 A66 2.10525 -0.00000 -0.00000 0.00000 0.00000 2.10525 A67 2.12996 0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 -0.00000 -0.00000 0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 0.00000 0.00000 -0.00000 0.00000 2.10149 A72 2.07004 -0.00000 -0.00000 0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 -0.00000 0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 -0.00000 0.00000 2.13985 A75 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 A76 2.09474 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0.00000 -0.00001 -3.12793 D28 0.01200 -0.00000 -0.00000 0.00000 -0.00000 0.01200 D29 3.13940 -0.00000 -0.00000 0.00000 -0.00000 3.13940 D30 0.92584 0.00000 -0.00001 -0.00000 -0.00001 0.92584 D31 3.05520 -0.00000 -0.00001 -0.00000 -0.00001 3.05519 D32 -1.11243 0.00000 -0.00001 -0.00000 -0.00001 -1.11244 D33 3.05002 -0.00000 -0.00001 -0.00000 -0.00001 3.05002 D34 -1.10380 -0.00000 -0.00001 -0.00000 -0.00001 -1.10381 D35 1.01175 -0.00000 -0.00001 -0.00000 -0.00001 1.01174 D36 -1.12798 0.00000 -0.00001 -0.00000 -0.00001 -1.12799 D37 1.00138 -0.00000 -0.00001 -0.00000 -0.00001 1.00137 D38 3.11693 0.00000 -0.00001 -0.00000 -0.00001 3.11693 D39 -0.99848 0.00000 0.00000 0.00001 0.00001 -0.99847 D40 1.12454 -0.00000 0.00000 0.00001 0.00001 1.12454 D41 -3.09427 -0.00000 0.00000 0.00001 0.00001 -3.09426 D42 -3.11853 -0.00000 0.00000 0.00001 0.00001 -3.11852 D43 -0.99552 -0.00000 0.00000 0.00001 0.00001 -0.99551 D44 1.06886 -0.00000 0.00000 0.00001 0.00001 1.06887 D45 1.06138 -0.00000 0.00000 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D82 0.00449 0.00000 0.00000 -0.00000 -0.00000 0.00449 D83 0.00927 0.00000 0.00000 -0.00000 -0.00000 0.00927 D84 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D85 0.00699 -0.00000 -0.00000 0.00000 0.00000 0.00699 D86 3.13873 -0.00000 -0.00000 0.00000 -0.00000 3.13873 D87 -3.11452 0.00000 0.00000 -0.00000 0.00000 -3.11452 D88 0.01723 0.00000 -0.00000 -0.00000 -0.00000 0.01723 D89 3.14015 0.00000 -0.00000 -0.00000 -0.00000 3.14015 D90 0.00214 0.00000 0.00000 -0.00000 -0.00000 0.00214 D91 0.00833 0.00000 0.00000 -0.00000 -0.00000 0.00833 D92 -3.12969 0.00000 0.00000 -0.00000 0.00000 -3.12969 D93 3.13972 0.00000 0.00000 -0.00000 0.00000 3.13972 D94 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00089 D95 -0.00546 0.00000 0.00000 -0.00000 -0.00000 -0.00546 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00031 -0.00000 -0.00000 0.00000 0.00000 -0.00031 D98 -3.13493 -0.00000 -0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 -0.00000 0.00000 0.00000 0.00000 3.13849 D100 0.00387 0.00000 -0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 0.00000 -0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 0.00000 -0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 -0.00000 0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 -0.00000 0.00000 -0.00000 3.10530 D107 -3.12983 0.00000 0.00000 -0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 0.00000 0.00000 0.00205 D111 0.00938 0.00000 0.00000 -0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 -0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D115 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D116 3.13848 -0.00000 -0.00000 0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 -0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D121 3.13042 -0.00000 -0.00000 0.00000 -0.00000 3.13042 D122 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.556043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963331 7.934043 6.651650 2 9 0 -2.033488 10.791884 2.892935 3 9 0 2.330432 9.570819 -0.073278 4 8 0 1.107549 8.410851 4.416128 5 7 0 1.139974 11.152640 5.064389 6 7 0 2.168732 10.875940 5.890119 7 7 0 2.738511 12.508559 4.434591 8 7 0 -0.478878 7.355805 6.488329 9 7 0 3.706992 4.241636 12.056710 10 6 0 3.100268 11.713548 5.476461 11 6 0 1.500060 12.121408 4.200876 12 6 0 -0.086708 10.387088 5.130327 13 6 0 -0.047046 9.169793 4.171169 14 6 0 -1.327760 8.298329 4.357736 15 6 0 -1.293576 7.068902 3.440067 16 6 0 -1.457878 7.852551 5.790808 17 6 0 -2.195260 7.250175 8.027601 18 6 0 -0.874470 7.014129 7.766725 19 6 0 2.936067 4.713961 11.333915 20 6 0 0.108862 6.431822 8.698281 21 6 0 -0.140706 6.388294 10.075660 22 6 0 0.780883 5.823536 10.942998 23 6 0 1.975850 5.299531 10.436793 24 6 0 2.241270 5.346950 9.064420 25 6 0 1.310556 5.910769 8.204370 26 6 0 0.048636 9.668733 2.734306 27 6 0 1.163738 9.371499 1.952151 28 6 0 1.248234 9.869673 0.660839 29 6 0 0.260969 10.664939 0.101217 30 6 0 -0.856152 10.968310 0.872958 31 6 0 -0.940074 10.468420 2.161387 32 1 0 4.072566 11.757400 5.945555 33 1 0 0.833749 12.504643 3.439947 34 1 0 1.010903 8.011562 5.298140 35 1 0 -2.196961 8.913792 4.110604 36 1 0 -2.752080 7.042155 8.928940 37 1 0 -1.053371 6.815299 10.477748 38 1 0 0.587741 5.792807 12.009295 39 1 0 3.170487 4.941016 8.680806 40 1 0 1.505585 5.945974 7.138820 41 1 0 1.961105 8.762114 2.357480 42 1 0 0.371477 11.034062 -0.911219 43 1 0 -1.661419 11.585856 0.492824 44 1 0 -0.929929 11.037473 4.890371 45 1 0 -0.180562 10.044678 6.162648 46 1 0 -0.400326 6.477141 3.649405 47 1 0 -2.176639 6.447430 3.604256 48 1 0 -1.273942 7.375069 2.391702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812464 0.000000 3 F 8.713646 5.416014 0.000000 4 O 4.668722 4.225583 4.795387 0.000000 5 N 5.451227 3.862152 5.505903 2.817570 0.000000 6 N 5.964290 5.162250 6.106685 3.061931 1.347863 7 N 7.638884 5.300533 5.396084 4.410395 2.188717 8 N 2.556078 5.210596 7.473500 2.814941 4.366262 9 N 9.345680 12.642532 13.320350 9.083939 10.160911 10 C 7.241061 5.820612 5.998628 4.000380 2.080186 11 C 6.592585 3.995535 5.046129 3.737464 1.346784 12 C 4.075146 2.993282 5.795374 2.416990 1.447469 13 C 4.023007 2.865487 4.881450 1.403242 2.477607 14 C 2.840746 2.976829 5.885192 2.438607 3.838771 15 C 3.721669 3.835025 5.633526 2.918720 5.023694 16 C 1.736110 4.167574 7.189662 2.963589 4.262289 17 C 1.717803 6.239765 9.565120 5.029757 5.927364 18 C 2.540270 6.274439 8.847243 4.135907 5.337404 19 C 8.191179 11.527696 12.412894 8.053958 9.164578 20 C 3.985440 7.569798 9.577522 4.821904 6.046031 21 C 4.698977 8.635147 10.919521 6.138336 7.032209 22 C 6.073634 9.869583 11.738891 7.028580 7.942691 23 C 6.757474 10.156304 11.350384 6.832471 7.988761 24 C 6.293041 9.274054 10.067102 5.681498 7.135765 25 C 4.977015 7.951054 9.107995 4.543391 6.112757 26 C 5.237049 2.371049 3.619214 2.352039 2.970233 27 C 6.417498 3.622820 2.345904 2.645220 3.585952 28 C 7.574548 4.074608 1.341414 4.031148 4.587917 29 C 7.795004 3.615845 2.347386 4.941262 5.063949 30 C 6.858591 2.344686 3.605920 4.790697 4.646137 31 C 5.538872 1.354749 4.061480 3.675624 3.636231 32 H 8.038686 6.894534 6.636454 4.725448 3.121263 33 H 6.754498 3.384348 4.815613 4.217467 2.135532 34 H 4.199111 4.773208 5.746701 0.972994 3.152407 35 H 2.829160 2.244253 6.199503 3.356499 4.130046 36 H 2.454820 7.142143 10.642650 6.093894 6.854118 37 H 4.420244 8.619933 11.417844 6.630128 7.275146 38 H 6.774906 10.722389 12.778846 8.048635 8.790022 39 H 7.120351 9.737221 9.938549 5.872218 7.468984 40 H 4.915380 7.350879 8.113830 3.694198 5.616610 41 H 6.586020 4.512588 2.588241 2.256097 3.703542 42 H 8.827687 4.507116 2.584710 5.983617 6.025989 43 H 7.277490 2.555261 4.507296 5.756749 5.379097 44 H 4.107080 2.295191 6.117094 3.357881 2.080396 45 H 3.526714 3.831797 6.739169 2.716422 2.043910 46 H 4.207735 4.675091 5.557540 2.569200 5.122011 47 H 3.480735 4.404629 6.602537 3.911528 5.938932 48 H 4.616671 3.535926 4.887633 3.292818 5.219223 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445115 6.412512 0.000000 9 N 9.187332 11.286127 7.630624 0.000000 10 C 1.319265 1.359560 5.729232 9.974831 0.000000 11 C 2.202693 1.318435 5.644432 11.343522 2.086656 12 C 2.429664 3.600909 3.344644 10.006673 3.469312 13 C 3.282590 4.356153 2.974267 10.028025 4.252066 14 C 4.606271 5.853760 2.479593 10.053840 5.702868 15 C 5.699462 6.843732 3.168272 10.355948 6.710105 16 C 4.722609 6.413066 1.300666 8.886851 5.981873 17 C 6.062955 8.056204 2.307917 7.753812 7.380558 18 C 5.262728 7.371941 1.381134 6.861521 6.567221 19 C 8.257948 10.411314 6.490061 1.157518 9.128579 20 C 5.646151 7.875330 2.466388 5.387253 6.872064 21 C 6.556769 8.807337 3.730869 4.830888 7.746927 22 C 7.279045 9.533163 4.876363 3.507831 8.363900 23 C 7.197623 9.411597 5.083731 2.596176 8.185892 24 C 6.375827 8.542318 4.250993 3.510536 7.358322 25 C 5.544831 7.731825 2.869669 4.834194 6.657087 26 C 3.988898 4.265091 4.440788 11.390529 4.584009 27 C 4.333700 4.299252 5.228587 11.614032 4.653612 28 C 5.404190 4.840026 6.577393 12.945508 5.479062 29 C 6.098809 5.321210 7.231386 14.002418 6.168829 30 C 5.859212 5.289537 6.687670 13.825583 6.115626 31 C 4.871774 4.781381 5.350094 12.581155 5.372562 32 H 2.098721 2.151035 6.354863 9.693635 1.080432 33 H 3.230820 2.148826 6.125860 12.279309 3.148068 34 H 3.145738 4.894213 2.016436 8.195090 4.254638 35 H 5.106464 6.114426 3.321552 10.946520 6.145310 36 H 6.938784 8.956971 3.349986 7.703601 8.245696 37 H 6.922217 9.127504 4.066652 5.637190 8.139929 38 H 8.110615 10.349070 5.836240 3.483978 9.167654 39 H 6.634363 8.688190 4.894489 3.489082 7.492660 40 H 5.128702 7.204199 2.519694 5.651248 6.210585 41 H 4.122003 4.353688 4.999513 10.842412 4.442600 42 H 7.036572 6.029485 8.306985 15.014323 6.979288 43 H 6.656188 5.978988 7.432215 14.713289 6.893955 44 H 3.259953 3.978603 4.038762 10.910584 4.128326 45 H 2.506880 4.192597 2.724904 9.139384 3.744306 46 H 5.565096 6.844473 2.972828 9.620308 6.558373 47 H 6.612044 7.847639 3.467768 10.532171 7.686541 48 H 6.028850 6.828316 4.173110 11.315498 6.889982 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332634 1.550278 0.000000 14 C 4.757847 2.549514 1.560284 0.000000 15 C 5.823320 3.914571 2.549920 1.534528 0.000000 16 C 5.431429 2.956386 2.519683 1.506434 2.483361 17 C 7.213053 4.762396 4.813712 3.913961 4.678820 18 C 6.666181 4.352932 4.273119 3.670947 4.347255 19 C 10.383287 8.933423 8.947532 8.927206 9.260047 20 C 7.384678 5.330354 5.292970 4.938428 5.479190 21 C 8.371009 6.359999 6.527520 6.144265 6.769301 22 C 9.254005 7.440824 7.598721 7.344158 7.883419 23 C 9.254785 7.635179 7.637347 7.540661 7.923004 24 C 8.372379 6.804377 6.617735 6.603142 6.862477 25 C 7.391612 5.607095 5.360134 5.240015 5.551699 26 C 3.205164 2.505048 1.524031 2.531402 3.009776 27 C 3.568176 3.563122 2.535887 3.625755 3.681608 28 C 4.203046 4.693199 3.806574 4.771993 4.693530 29 C 4.523699 5.048765 4.346820 5.122778 5.147427 30 C 4.237501 4.365210 3.842852 4.415302 4.689005 31 C 3.584151 3.090218 2.554047 3.111839 3.649207 32 H 3.129568 4.454426 5.178354 6.606804 7.553473 33 H 1.081597 2.861585 3.525863 4.817420 5.837190 34 H 4.281834 2.622219 1.931533 2.536916 3.106713 35 H 4.895397 2.768322 2.165950 1.093334 2.160867 36 H 8.138433 5.720336 5.872005 4.950007 5.679409 37 H 8.606621 6.502848 6.806561 6.303112 7.046345 38 H 10.092320 8.299548 8.558224 8.276058 8.865632 39 H 8.626594 7.271514 6.969354 7.084823 7.205630 40 H 6.838680 5.127664 4.648723 4.614743 4.772530 41 H 3.859473 3.810873 2.736483 3.877209 3.825167 42 H 5.346919 6.093340 5.429671 6.175235 6.117890 43 H 4.902185 5.042142 4.687620 5.084948 5.405962 44 H 2.748666 1.091605 2.187455 2.818666 4.240893 45 H 3.314490 1.091668 2.179274 2.761070 4.184076 46 H 5.981082 4.192752 2.765397 2.163005 1.091741 47 H 6.787349 4.713556 3.502545 2.171211 1.092239 48 H 5.787568 4.240501 2.809415 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610190 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026314 2.502250 3.721979 1.400483 22 C 5.972772 4.403665 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538796 4.937616 3.764482 2.456426 2.420365 25 C 4.154519 3.757127 2.486619 3.724069 1.399826 26 C 3.861386 6.237264 5.764051 10.336358 6.786031 27 C 4.890333 7.259062 6.597027 10.623150 7.434026 28 C 6.140717 8.543337 7.946926 11.972665 8.815751 29 C 6.575363 8.973363 8.566076 12.990142 9.583941 30 C 5.852801 8.173534 7.947321 12.764382 9.096519 31 C 4.503730 6.807720 6.584546 11.501023 7.754055 32 H 6.771824 7.995976 7.091434 8.940698 7.186809 33 H 5.693862 7.604663 7.196164 11.288455 8.065649 34 H 2.522476 4.278919 3.262425 7.142199 3.856192 35 H 2.120274 4.255642 4.327231 9.806262 5.702962 36 H 3.489925 1.079692 2.208382 6.599955 2.934400 37 H 4.817357 2.737928 2.724185 4.589581 2.159709 38 H 6.862702 5.071775 4.650708 2.671082 3.405947 39 H 6.184730 5.877936 4.636272 2.673106 3.405342 40 H 3.772836 4.023323 2.683260 4.600321 2.149140 41 H 4.929958 7.191077 6.352626 9.895174 7.004771 42 H 7.641055 10.040341 9.644634 14.016566 10.657958 43 H 6.484414 8.709534 8.627260 13.634114 9.850253 44 H 3.351603 5.078080 4.946088 9.820997 6.065582 45 H 2.564220 3.917437 3.498400 8.054311 4.423340 46 H 2.756043 4.794577 4.179174 8.561076 5.074690 47 H 2.696663 4.495634 4.398061 9.428272 5.583265 48 H 3.437404 5.712073 5.401919 10.235665 6.524937 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407411 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043171 9.094193 9.062691 7.972188 6.755467 27 C 8.751713 9.673156 9.446142 8.242720 7.147619 28 C 10.133509 11.059495 10.815956 9.594859 8.519488 29 C 10.860043 11.885020 11.770834 10.608563 9.453299 30 C 10.304278 11.426036 11.472673 10.406429 9.166404 31 C 8.939918 10.082327 10.183436 9.165275 7.896529 32 H 7.977262 8.427357 8.140731 7.360355 6.849382 33 H 9.077003 10.046679 10.108110 9.211318 8.149003 34 H 5.175509 6.058448 5.889990 4.774811 3.598513 35 H 6.796191 8.068385 8.396183 7.547221 6.170879 36 H 2.926051 4.245384 5.259627 5.275000 4.279024 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344035 9.150917 8.790050 7.531591 6.537546 42 H 11.939724 12.955295 12.815469 11.634120 10.498761 43 H 11.007177 12.180940 12.313818 11.297220 10.025328 44 H 7.008920 8.169841 8.492957 7.737004 6.502727 45 H 5.355595 6.449354 6.740538 6.029444 4.845748 46 H 6.432111 7.417476 7.287085 6.130069 4.898531 47 H 6.784364 7.936833 8.077400 7.109315 5.797377 48 H 7.829506 8.930522 8.921462 7.809939 6.527704 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555777 5.486445 6.282403 7.062438 7.116612 33 H 3.026007 3.484110 3.852053 3.854829 3.435916 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739862 4.020288 4.968296 5.018279 4.062163 36 H 7.288101 8.332771 9.610353 10.006584 9.160136 37 H 8.325707 9.172543 10.535573 11.145386 10.466059 38 H 10.066719 10.690414 12.076611 12.870383 12.364815 39 H 8.213289 8.302471 9.607632 10.716247 10.653854 40 H 5.948225 6.225160 7.577987 8.564202 8.370346 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734895 3.973921 4.898683 4.949042 4.018686 45 H 3.456500 4.470861 5.687002 6.109060 5.412055 46 H 3.350408 3.701929 4.812333 5.528526 5.299720 47 H 4.010668 4.736850 5.666146 6.000050 5.444450 48 H 2.669735 3.181387 3.947190 4.292496 3.923330 31 32 33 34 35 31 C 0.000000 32 H 6.411548 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436404 4.881007 4.865392 0.000000 35 H 2.792146 7.124614 4.746493 3.537605 0.000000 36 H 7.798874 8.815322 8.533815 5.318130 5.198802 37 H 9.084051 8.440401 9.244486 5.702685 6.800882 38 H 11.008036 9.191806 10.887745 7.081069 8.937809 39 H 9.484289 7.399894 9.493967 5.053166 8.091922 40 H 7.156019 6.464205 7.559707 2.810599 5.629111 41 H 3.371464 5.128770 4.055760 3.180203 4.515082 42 H 3.388367 7.825384 4.616162 6.935453 6.025872 43 H 2.133801 7.914562 3.969328 6.558044 4.529356 44 H 2.787700 5.163009 2.714200 3.617905 2.592957 45 H 4.094691 4.590167 3.807014 2.510084 3.091222 46 H 4.293697 7.291104 6.156102 2.657883 3.062331 47 H 4.447396 8.528190 6.766038 3.933977 2.517885 48 H 3.119830 7.773020 5.643909 3.751403 2.484806 36 37 38 39 40 36 H 0.000000 37 H 2.309953 0.000000 38 H 4.712097 2.466652 0.000000 39 H 6.289130 4.958116 4.298251 0.000000 40 H 4.746985 4.295629 4.958571 2.481846 0.000000 41 H 8.267796 8.877832 10.191194 7.486511 5.567706 42 H 11.068906 12.228522 13.944791 11.703274 9.590515 43 H 9.643797 11.082718 13.086146 11.599322 9.274020 44 H 5.965973 7.004340 8.971561 8.267261 6.075411 45 H 4.824959 5.459925 7.269937 6.604394 4.538214 46 H 5.807192 6.867830 8.445848 6.358096 4.011316 47 H 5.388608 6.974379 8.872148 7.525450 5.128682 48 H 6.710530 8.108399 9.923079 8.076534 5.683592 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466640 5.945765 4.491572 0.000000 45 H 4.550934 7.164023 6.059296 1.779292 0.000000 46 H 3.530797 6.493112 6.136231 4.755744 4.369440 47 H 4.902360 6.922399 6.029086 4.927157 4.844573 48 H 3.520027 5.196626 4.635365 4.446897 4.747876 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367505 0.0722975 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216903959 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000057 0.000012 -0.000006 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. B after Tr= -0.000063 0.000022 -0.000017 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3289. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1278 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1107 588. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000004 -0.000004493 -0.000002189 2 9 -0.000001202 -0.000001855 -0.000000557 3 9 0.000001959 0.000004376 0.000001547 4 8 0.000000667 0.000001116 0.000000399 5 7 -0.000002831 0.000000863 0.000001408 6 7 -0.000003011 0.000001967 0.000001833 7 7 -0.000004010 0.000003063 0.000002808 8 7 0.000000733 -0.000001153 -0.000000999 9 7 0.000001209 0.000001562 0.000000373 10 6 -0.000003814 0.000003408 0.000002783 11 6 -0.000003462 0.000002047 0.000002123 12 6 -0.000002000 -0.000000350 0.000000450 13 6 -0.000000020 -0.000000021 0.000000021 14 6 0.000000828 -0.000001593 -0.000001076 15 6 0.000002727 -0.000001176 -0.000001480 16 6 0.000000651 -0.000002236 -0.000001285 17 6 -0.000000063 -0.000003828 -0.000001894 18 6 0.000000448 -0.000002301 -0.000001205 19 6 0.000001110 0.000000899 0.000000178 20 6 0.000000585 -0.000001437 -0.000000905 21 6 -0.000000172 -0.000002273 -0.000001002 22 6 -0.000000030 -0.000001428 -0.000000723 23 6 0.000000937 0.000000096 -0.000000254 24 6 0.000001632 0.000000904 -0.000000038 25 6 0.000001518 0.000000177 -0.000000419 26 6 0.000000299 0.000000704 0.000000311 27 6 0.000001056 0.000002234 0.000000765 28 6 0.000001211 0.000002808 0.000001021 29 6 0.000000564 0.000001872 0.000000727 30 6 -0.000000195 0.000000256 0.000000186 31 6 -0.000000404 -0.000000301 -0.000000017 32 1 -0.000004116 0.000004217 0.000003317 33 1 -0.000003532 0.000001317 0.000001696 34 1 0.000000795 0.000000959 0.000000220 35 1 0.000000420 -0.000002385 -0.000001276 36 1 -0.000000256 -0.000004886 -0.000002312 37 1 -0.000000882 -0.000003457 -0.000001422 38 1 -0.000000575 -0.000002088 -0.000000838 39 1 0.000002353 0.000002147 0.000000331 40 1 0.000002043 0.000000756 -0.000000274 41 1 0.000001531 0.000003035 0.000001045 42 1 0.000000741 0.000002361 0.000000952 43 1 -0.000000723 -0.000000532 -0.000000033 44 1 -0.000002652 -0.000001281 0.000000158 45 1 -0.000002194 -0.000000831 0.000000306 46 1 0.000003467 -0.000000203 -0.000001187 47 1 0.000003544 -0.000002256 -0.000002205 48 1 0.000003118 -0.000000779 -0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004886 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000036 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -2.23D-11 DEPred=-1.56D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.90175633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616925D-03 Quartic linear search produced a step of -0.27446. Iteration 1 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 0.00000 3.28077 R2 3.24618 0.00000 -0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 0.00000 -0.00000 2.53490 R5 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 -0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 0.00000 2.92960 R19 2.06284 0.00000 -0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 -0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 -0.00000 0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 0.00000 2.64529 R35 2.61886 0.00000 -0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 -0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 -0.00000 0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 -0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 -0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10638 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 0.00000 -0.00000 2.26040 A6 1.78903 0.00000 -0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 0.00000 -0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 -0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 -0.00000 0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 -0.00000 0.00000 0.00000 0.00000 1.85649 A18 1.93007 -0.00000 -0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 0.00000 -0.00000 0.00000 0.00000 1.91875 A20 1.90534 0.00000 -0.00000 0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 -0.00000 0.00000 1.93096 A23 1.86501 -0.00000 -0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 -0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 -0.00000 -0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 0.00000 1.92829 A29 1.88716 -0.00000 -0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 -0.00000 0.00000 -0.00000 1.91085 A32 1.88908 0.00000 -0.00000 0.00000 -0.00000 1.88908 A33 1.91540 0.00000 -0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 -0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 -0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 -0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 -0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 0.00000 -0.00000 0.00000 -0.00000 2.13259 A41 2.16297 -0.00000 0.00000 -0.00000 0.00000 2.16297 A42 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 -0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 -0.00000 -0.00000 0.00000 0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 -0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 -0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 0.00000 -0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 0.00000 -0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 0.00000 -0.00000 0.00000 0.00000 2.08748 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 -0.00000 0.00000 -0.00000 2.09061 A58 2.09327 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0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 -0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 -0.00000 -0.00000 -0.00000 0.00037 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 -0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.309375D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963340 7.934017 6.651644 2 9 0 -2.033486 10.791885 2.892935 3 9 0 2.330438 9.570821 -0.073272 4 8 0 1.107543 8.410840 4.416127 5 7 0 1.139979 11.152632 5.064390 6 7 0 2.168738 10.875926 5.890116 7 7 0 2.738515 12.508553 4.434596 8 7 0 -0.478881 7.355808 6.488329 9 7 0 3.707003 4.241659 12.056711 10 6 0 3.100274 11.713537 5.476460 11 6 0 1.500062 12.121406 4.200883 12 6 0 -0.086705 10.387082 5.130329 13 6 0 -0.047048 9.169789 4.171170 14 6 0 -1.327767 8.298331 4.357736 15 6 0 -1.293593 7.068908 3.440060 16 6 0 -1.457883 7.852546 5.790806 17 6 0 -2.195267 7.250155 8.027595 18 6 0 -0.874473 7.014124 7.766723 19 6 0 2.936075 4.713979 11.333916 20 6 0 0.108862 6.431824 8.698280 21 6 0 -0.140705 6.388298 10.075659 22 6 0 0.780886 5.823545 10.942997 23 6 0 1.975855 5.299544 10.436793 24 6 0 2.241274 5.346961 9.064419 25 6 0 1.310558 5.910775 8.204369 26 6 0 0.048637 9.668731 2.734308 27 6 0 1.163740 9.371497 1.952154 28 6 0 1.248239 9.869674 0.660843 29 6 0 0.260976 10.664942 0.101221 30 6 0 -0.856146 10.968313 0.872960 31 6 0 -0.940071 10.468421 2.161389 32 1 0 4.072573 11.757385 5.945552 33 1 0 0.833750 12.504646 3.439958 34 1 0 1.010900 8.011559 5.298142 35 1 0 -2.196965 8.913801 4.110610 36 1 0 -2.752087 7.042127 8.928932 37 1 0 -1.053372 6.815300 10.477746 38 1 0 0.587746 5.792818 12.009294 39 1 0 3.170493 4.941030 8.680806 40 1 0 1.505586 5.945978 7.138819 41 1 0 1.961105 8.762110 2.357484 42 1 0 0.371487 11.034067 -0.911214 43 1 0 -1.661412 11.585861 0.492827 44 1 0 -0.929925 11.037470 4.890373 45 1 0 -0.180560 10.044673 6.162649 46 1 0 -0.400345 6.477143 3.649390 47 1 0 -2.176658 6.447439 3.604251 48 1 0 -1.273964 7.375080 2.391697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812476 0.000000 3 F 8.713650 5.416014 0.000000 4 O 4.668725 4.225583 4.795386 0.000000 5 N 5.451246 3.862154 5.505896 2.817573 0.000000 6 N 5.964309 5.162252 6.106672 3.061932 1.347863 7 N 7.638903 5.300534 5.396079 4.410404 2.188717 8 N 2.556078 5.210593 7.473497 2.814935 4.366255 9 N 9.345680 12.642526 13.320337 9.083930 10.160891 10 C 7.241080 5.820613 5.998617 4.000386 2.080186 11 C 6.592603 3.995537 5.046128 3.737472 1.346784 12 C 4.075164 2.993284 5.795371 2.416991 1.447469 13 C 4.023014 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976826 5.885195 2.438607 3.838771 15 C 3.721658 3.835016 5.633531 2.918723 5.023695 16 C 1.736111 4.167576 7.189663 2.963587 4.262292 17 C 1.717803 6.239772 9.565121 5.029756 5.927375 18 C 2.540270 6.274440 8.847241 4.135904 5.337403 19 C 8.191179 11.527690 12.412882 8.053950 9.164560 20 C 3.985440 7.569796 9.577516 4.821898 6.046022 21 C 4.698978 8.635144 10.919514 6.138331 7.032200 22 C 6.073635 9.869579 11.738883 7.028573 7.942678 23 C 6.757474 10.156299 11.350374 6.832463 7.988744 24 C 6.293040 9.274049 10.067092 5.681490 7.135748 25 C 4.977014 7.951050 9.107987 4.543382 6.112743 26 C 5.237056 2.371049 3.619214 2.352039 2.970231 27 C 6.417503 3.622820 2.345904 2.645219 3.585947 28 C 7.574553 4.074608 1.341414 4.031147 4.587911 29 C 7.795011 3.615845 2.347386 4.941261 5.063944 30 C 6.858600 2.344686 3.605920 4.790696 4.646135 31 C 5.538881 1.354749 4.061480 3.675623 3.636230 32 H 8.038705 6.894535 6.636440 4.725453 3.121263 33 H 6.754514 3.384349 4.815619 4.217477 2.135532 34 H 4.199115 4.773209 5.746700 0.972994 3.152402 35 H 2.829162 2.244251 6.199510 3.356499 4.130043 36 H 2.454820 7.142152 10.642652 6.093894 6.854131 37 H 4.420246 8.619931 11.417839 6.630124 7.275140 38 H 6.774907 10.722384 12.778837 8.048629 8.790009 39 H 7.120350 9.737215 9.938538 5.872209 7.468966 40 H 4.915378 7.350876 8.113822 3.694189 5.616597 41 H 6.586023 4.512588 2.588242 2.256096 3.703536 42 H 8.827695 4.507116 2.584710 5.983616 6.025984 43 H 7.277500 2.555261 4.507296 5.756749 5.379096 44 H 4.107100 2.295194 6.117090 3.357882 2.080395 45 H 3.526734 3.831800 6.739166 2.716424 2.043910 46 H 4.207726 4.675081 5.557538 2.569202 5.122013 47 H 3.480717 4.404621 6.602545 3.911530 5.938933 48 H 4.616660 3.535912 4.887643 3.292825 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445108 6.412507 0.000000 9 N 9.187309 11.286104 7.630624 0.000000 10 C 1.319266 1.359560 5.729226 9.974807 0.000000 11 C 2.202693 1.318435 5.644427 11.343501 2.086656 12 C 2.429664 3.600910 3.344636 10.006658 3.469312 13 C 3.282589 4.356157 2.974262 10.028017 4.252067 14 C 4.606272 5.853762 2.479594 10.053841 5.702870 15 C 5.699465 6.843737 3.168282 10.355963 6.710109 16 C 4.722613 6.413070 1.300666 8.886851 5.981877 17 C 6.062967 8.056215 2.307917 7.753812 7.380570 18 C 5.262728 7.371941 1.381134 6.861521 6.567222 19 C 8.257926 10.411293 6.490061 1.157518 9.128557 20 C 5.646142 7.875323 2.466388 5.387253 6.872056 21 C 6.556760 8.807328 3.730868 4.830888 7.746918 22 C 7.279031 9.533149 4.876363 3.507831 8.363886 23 C 7.197604 9.411579 5.083731 2.596176 8.185873 24 C 6.375807 8.542301 4.250994 3.510536 7.358303 25 C 5.544815 7.731813 2.869670 4.834194 6.657073 26 C 3.988894 4.265093 4.440784 11.390520 4.584007 27 C 4.333691 4.299251 5.228584 11.614021 4.653607 28 C 5.404180 4.840023 6.577390 12.945496 5.479054 29 C 6.098801 5.321207 7.231383 14.002407 6.168822 30 C 5.859208 5.289535 6.687667 13.825573 6.115623 31 C 4.871772 4.781382 5.350090 12.581147 5.372561 32 H 2.098721 2.151035 6.354858 9.693608 1.080432 33 H 3.230820 2.148826 6.125855 12.279290 3.148068 34 H 3.145731 4.894213 2.016433 8.195082 4.254636 35 H 5.106461 6.114424 3.321551 10.946518 6.145308 36 H 6.938800 8.956985 3.349986 7.703601 8.245712 37 H 6.922213 9.127497 4.066650 5.637191 8.139924 38 H 8.110602 10.349056 5.836239 3.483979 9.167640 39 H 6.634339 8.688171 4.894491 3.489082 7.492637 40 H 5.128686 7.204188 2.519696 5.651248 6.210572 41 H 4.121992 4.353688 4.999510 10.842400 4.442593 42 H 7.036563 6.029479 8.306982 15.014311 6.979280 43 H 6.656185 5.978986 7.432212 14.713279 6.893951 44 H 3.259953 3.978601 4.038755 10.910570 4.128325 45 H 2.506882 4.192597 2.724896 9.139369 3.744307 46 H 5.565100 6.844480 2.972842 9.620329 6.558380 47 H 6.612046 7.847643 3.467778 10.532189 7.686545 48 H 6.028852 6.828321 4.173119 11.315514 6.889988 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332639 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823323 3.914571 2.549920 1.534528 0.000000 16 C 5.431432 2.956388 2.519683 1.506435 2.483362 17 C 7.213062 4.762405 4.813715 3.913962 4.678818 18 C 6.666181 4.352930 4.273117 3.670948 4.347260 19 C 10.383268 8.933408 8.947524 8.927206 9.260061 20 C 7.384671 5.330346 5.292966 4.938428 5.479200 21 C 8.371000 6.359991 6.527515 6.144265 6.769309 22 C 9.253992 7.440813 7.598715 7.344158 7.883429 23 C 9.254769 7.635166 7.637340 7.540661 7.923017 24 C 8.372364 6.804365 6.617728 6.603144 6.862492 25 C 7.391600 5.607085 5.360127 5.240016 5.551713 26 C 3.205167 2.505047 1.524031 2.531403 3.009775 27 C 3.568179 3.563119 2.535887 3.625757 3.681611 28 C 4.203047 4.693196 3.806573 4.771995 4.693532 29 C 4.523699 5.048763 4.346820 5.122779 5.147426 30 C 4.237501 4.365210 3.842852 4.415302 4.689000 31 C 3.584153 3.090219 2.554047 3.111838 3.649200 32 H 3.129567 4.454426 5.178356 6.606806 7.553479 33 H 1.081597 2.861584 3.525868 4.817422 5.837194 34 H 4.281834 2.622215 1.931533 2.536921 3.106726 35 H 4.895395 2.768317 2.165950 1.093334 2.160867 36 H 8.138446 5.720348 5.872009 4.950008 5.679405 37 H 8.606614 6.502842 6.806557 6.303111 7.046350 38 H 10.092305 8.299537 8.558218 8.276058 8.865642 39 H 8.626578 7.271500 6.969347 7.084825 7.205647 40 H 6.838670 5.127653 4.648717 4.614746 4.772546 41 H 3.859475 3.810869 2.736482 3.877212 3.825175 42 H 5.346918 6.093338 5.429671 6.175237 6.117889 43 H 4.902185 5.042142 4.687620 5.084948 5.405954 44 H 2.748663 1.091606 2.187455 2.818663 4.240889 45 H 3.314489 1.091668 2.179275 2.761070 4.184078 46 H 5.981087 4.192753 2.765396 2.163005 1.091741 47 H 6.787352 4.713556 3.502545 2.171211 1.092239 48 H 5.787572 4.240501 2.809417 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610190 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502251 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538796 4.937616 3.764482 2.456426 2.420365 25 C 4.154519 3.757126 2.486619 3.724069 1.399826 26 C 3.861387 6.237267 5.764050 10.336349 6.786026 27 C 4.890334 7.259063 6.597024 10.623140 7.434020 28 C 6.140718 8.543339 7.946924 11.972654 8.815746 29 C 6.575365 8.973366 8.566075 12.990132 9.583937 30 C 5.852802 8.173539 7.947321 12.764373 9.096516 31 C 4.503731 6.807725 6.584546 11.501015 7.754052 32 H 6.771828 7.995989 7.091435 8.940674 7.186801 33 H 5.693865 7.604671 7.196162 11.288438 8.065642 34 H 2.522478 4.278920 3.262422 7.142191 3.856186 35 H 2.120274 4.255642 4.327230 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817356 2.737931 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636271 2.673106 3.405342 40 H 3.772836 4.023321 2.683259 4.600322 2.149140 41 H 4.929958 7.191077 6.352623 9.895163 7.004765 42 H 7.641056 10.040345 9.644633 14.016555 10.657954 43 H 6.484416 8.709540 8.627260 13.634106 9.850250 44 H 3.351605 5.078091 4.946087 9.820984 6.065575 45 H 2.564223 3.917448 3.498399 8.054297 4.423332 46 H 2.756045 4.794577 4.179183 8.561097 5.074705 47 H 2.696662 4.495628 4.398067 9.428289 5.583276 48 H 3.437404 5.712071 5.401925 10.235681 6.524947 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043166 9.094186 9.062683 7.972180 6.755461 27 C 8.751707 9.673148 9.446133 8.242711 7.147611 28 C 10.133504 11.059488 10.815946 9.594850 8.519481 29 C 10.860039 11.885013 11.770826 10.608554 9.453292 30 C 10.304274 11.426030 11.472666 10.406422 9.166398 31 C 8.939914 10.082322 10.183429 9.165268 7.896523 32 H 7.977255 8.427343 8.140711 7.360334 6.849368 33 H 9.076993 10.046666 10.108096 9.211305 8.148994 34 H 5.175504 6.058440 5.889982 4.774803 3.598506 35 H 6.796188 8.068382 8.396181 7.547220 6.170878 36 H 2.926054 4.245386 5.259627 5.274998 4.279023 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083824 41 H 8.344028 9.150908 8.790040 7.531581 6.537537 42 H 11.939719 12.955287 12.815460 11.634111 10.498754 43 H 11.007174 12.180935 12.313811 11.297213 10.025323 44 H 7.008913 8.169831 8.492945 7.736993 6.502718 45 H 5.355587 6.449343 6.740525 6.029431 4.845737 46 H 6.432125 7.417493 7.287105 6.130090 4.898550 47 H 6.784373 7.936845 8.077416 7.109333 5.797393 48 H 7.829514 8.930533 8.921476 7.809955 6.527718 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555774 5.486438 6.282393 7.062429 7.116607 33 H 3.026014 3.484118 3.852059 3.854834 3.435920 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739864 4.020293 4.968301 5.018284 4.062166 36 H 7.288105 8.332773 9.610356 10.006589 9.160143 37 H 8.325703 9.172538 10.535569 11.145382 10.466056 38 H 10.066713 10.690406 12.076603 12.870376 12.364809 39 H 8.213281 8.302461 9.607622 10.716237 10.653845 40 H 5.948219 6.225153 7.577980 8.564196 8.370341 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973919 4.898681 4.949040 4.018685 45 H 3.456499 4.470859 5.686999 6.109059 5.412055 46 H 3.350402 3.701926 4.812329 5.528518 5.299710 47 H 4.010668 4.736855 5.666150 6.000051 5.444447 48 H 2.669736 3.181395 3.947196 4.292495 3.923322 31 32 33 34 35 31 C 0.000000 32 H 6.411546 0.000000 33 H 2.987874 4.162497 0.000000 34 H 4.436404 4.881003 4.865395 0.000000 35 H 2.792148 7.124611 4.746491 3.537608 0.000000 36 H 7.798880 8.815339 8.533826 5.318131 5.198803 37 H 9.084048 8.440397 9.244477 5.702680 6.800878 38 H 11.008030 9.191792 10.887730 7.081062 8.937805 39 H 9.484281 7.399869 9.493953 5.053158 8.091922 40 H 7.156014 6.464190 7.559700 2.810592 5.629112 41 H 3.371464 5.128762 4.055768 3.180202 4.515087 42 H 3.388367 7.825374 4.616166 6.935453 6.025877 43 H 2.133801 7.914557 3.969330 6.558044 4.529358 44 H 2.787701 5.163009 2.714196 3.617902 2.592950 45 H 4.094692 4.590169 3.807012 2.510080 3.091217 46 H 4.293688 7.291112 6.156106 2.657899 3.062331 47 H 4.447392 8.528195 6.766040 3.933988 2.517887 48 H 3.119821 7.773027 5.643913 3.751417 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309959 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289128 4.958116 4.298251 0.000000 40 H 4.746982 4.295629 4.958571 2.481846 0.000000 41 H 8.267796 8.877827 10.191185 7.486499 5.567698 42 H 11.068911 12.228518 13.944784 11.703264 9.590509 43 H 9.643805 11.082716 13.086141 11.599314 9.274016 44 H 5.965987 7.004334 8.971551 8.267248 6.075402 45 H 4.824972 5.459919 7.269925 6.604380 4.538204 46 H 5.807191 6.867841 8.445864 6.358118 4.011336 47 H 5.388600 6.974384 8.872159 7.525470 5.128699 48 H 6.710526 8.108404 9.923089 8.076552 5.683608 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945763 4.491572 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530800 6.493104 6.136219 4.755742 4.369445 47 H 4.902368 6.922400 6.029081 4.927153 4.844574 48 H 3.520042 5.196625 4.635353 4.446892 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722977 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218258406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000028 -0.000005 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1107 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2345 1313. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000007 -0.000004208 -0.000002105 2 9 -0.000001188 -0.000001870 -0.000000552 3 9 0.000001973 0.000004351 0.000001532 4 8 0.000000758 0.000001303 0.000000343 5 7 -0.000002903 0.000001142 0.000001359 6 7 -0.000002971 0.000001987 0.000002047 7 7 -0.000004178 0.000003202 0.000002905 8 7 0.000000769 -0.000001386 -0.000000822 9 7 0.000001206 0.000001529 0.000000401 10 6 -0.000003748 0.000003247 0.000002701 11 6 -0.000003426 0.000001777 0.000001841 12 6 -0.000002032 -0.000000385 0.000000468 13 6 0.000000047 -0.000000044 0.000000059 14 6 0.000000879 -0.000001634 -0.000001064 15 6 0.000002835 -0.000001165 -0.000001492 16 6 0.000000533 -0.000002225 -0.000001289 17 6 0.000000059 -0.000003952 -0.000001962 18 6 0.000000463 -0.000002246 -0.000001201 19 6 0.000001218 0.000000853 0.000000228 20 6 0.000000586 -0.000001425 -0.000000884 21 6 -0.000000166 -0.000002208 -0.000001126 22 6 -0.000000154 -0.000001414 -0.000000687 23 6 0.000000875 0.000000130 -0.000000264 24 6 0.000001667 0.000000935 -0.000000208 25 6 0.000001432 0.000000167 -0.000000389 26 6 0.000000265 0.000000681 0.000000273 27 6 0.000001063 0.000002267 0.000000772 28 6 0.000001187 0.000002848 0.000001018 29 6 0.000000572 0.000001841 0.000000742 30 6 -0.000000214 0.000000267 0.000000190 31 6 -0.000000369 -0.000000239 -0.000000038 32 1 -0.000004088 0.000004213 0.000003360 33 1 -0.000003499 0.000001286 0.000001735 34 1 0.000000662 0.000000880 0.000000230 35 1 0.000000350 -0.000002432 -0.000001300 36 1 -0.000000264 -0.000004872 -0.000002332 37 1 -0.000000881 -0.000003467 -0.000001416 38 1 -0.000000577 -0.000002101 -0.000000810 39 1 0.000002376 0.000002135 0.000000336 40 1 0.000002071 0.000000757 -0.000000238 41 1 0.000001513 0.000003043 0.000001031 42 1 0.000000729 0.000002355 0.000000932 43 1 -0.000000728 -0.000000547 -0.000000041 44 1 -0.000002620 -0.000001289 0.000000181 45 1 -0.000002187 -0.000000836 0.000000263 46 1 0.000003459 -0.000000200 -0.000001173 47 1 0.000003521 -0.000002272 -0.000002202 48 1 0.000003115 -0.000000778 -0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004872 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000045 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= -2.32D-11 DEPred=-1.31D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.35118959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -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 0.000021 0.000004 NO Predicted change in Energy=-9.725708D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963328 7.934053 6.651661 2 9 0 -2.033490 10.791874 2.892921 3 9 0 2.330449 9.570813 -0.073265 4 8 0 1.107549 8.410857 4.416139 5 7 0 1.139967 11.152653 5.064383 6 7 0 2.168722 10.875966 5.890122 7 7 0 2.738501 12.508573 4.434581 8 7 0 -0.478878 7.355809 6.488334 9 7 0 3.706990 4.241602 12.056696 10 6 0 3.100256 11.713575 5.476461 11 6 0 1.500053 12.121415 4.200863 12 6 0 -0.086712 10.387097 5.130323 13 6 0 -0.047046 9.169797 4.171173 14 6 0 -1.327762 8.298335 4.357742 15 6 0 -1.293583 7.068908 3.440073 16 6 0 -1.457878 7.852558 5.790815 17 6 0 -2.195256 7.250184 8.027610 18 6 0 -0.874467 7.014134 7.766731 19 6 0 2.936066 4.713935 11.333905 20 6 0 0.108865 6.431822 8.698283 21 6 0 -0.140700 6.388291 10.075662 22 6 0 0.780888 5.823525 10.942996 23 6 0 1.975850 5.299514 10.436786 24 6 0 2.241267 5.346937 9.064412 25 6 0 1.310554 5.910764 8.204367 26 6 0 0.048640 9.668730 2.734308 27 6 0 1.163747 9.371497 1.952159 28 6 0 1.248247 9.869665 0.660845 29 6 0 0.260980 10.664924 0.101215 30 6 0 -0.856146 10.968294 0.872948 31 6 0 -0.940071 10.468410 2.161380 32 1 0 4.072550 11.757437 5.945561 33 1 0 0.833745 12.504638 3.439925 34 1 0 1.010901 8.011573 5.298152 35 1 0 -2.196961 8.913801 4.110613 36 1 0 -2.752075 7.042166 8.928950 37 1 0 -1.053362 6.815298 10.477754 38 1 0 0.587748 5.792793 12.009293 39 1 0 3.170481 4.940999 8.680796 40 1 0 1.505581 5.945971 7.138817 41 1 0 1.961114 8.762118 2.357496 42 1 0 0.371492 11.034042 -0.911223 43 1 0 -1.661414 11.585834 0.492808 44 1 0 -0.929936 11.037478 4.890362 45 1 0 -0.180567 10.044694 6.162646 46 1 0 -0.400331 6.477148 3.649405 47 1 0 -2.176644 6.447434 3.604268 48 1 0 -1.273956 7.375074 2.391708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812469 0.000000 3 F 8.713649 5.416014 0.000000 4 O 4.668719 4.225583 4.795386 0.000000 5 N 5.451226 3.862154 5.505896 2.817573 0.000000 6 N 5.964288 5.162254 6.106682 3.061941 1.347864 7 N 7.638883 5.300535 5.396075 4.410400 2.188717 8 N 2.556078 5.210599 7.473496 2.814936 4.366270 9 N 9.345681 12.642544 13.320334 9.083936 10.160938 10 C 7.241059 5.820615 5.998624 4.000390 2.080187 11 C 6.592585 3.995537 5.046117 3.737465 1.346784 12 C 4.075145 2.993285 5.795371 2.416991 1.447469 13 C 4.023006 2.865487 4.881450 1.403242 2.477608 14 C 2.840747 2.976825 5.885196 2.438608 3.838770 15 C 3.721669 3.835011 5.633531 2.918726 5.023696 16 C 1.736110 4.167576 7.189663 2.963586 4.262291 17 C 1.717803 6.239772 9.565119 5.029752 5.927368 18 C 2.540270 6.274446 8.847239 4.135902 5.337412 19 C 8.191180 11.527707 12.412879 8.053955 9.164604 20 C 3.985440 7.569806 9.577513 4.821899 6.046044 21 C 4.698979 8.635158 10.919512 6.138331 7.032224 22 C 6.073635 9.869596 11.738881 7.028575 7.942710 23 C 6.757474 10.156314 11.350371 6.832467 7.988783 24 C 6.293041 9.274060 10.067087 5.681494 7.135786 25 C 4.977014 7.951058 9.107982 4.543386 6.112774 26 C 5.237051 2.371049 3.619214 2.352039 2.970231 27 C 6.417500 3.622820 2.345904 2.645219 3.585947 28 C 7.574551 4.074608 1.341414 4.031147 4.587911 29 C 7.795009 3.615845 2.347386 4.941261 5.063945 30 C 6.858596 2.344686 3.605920 4.790697 4.646136 31 C 5.538876 1.354749 4.061480 3.675623 3.636230 32 H 8.038683 6.894538 6.636453 4.725460 3.121263 33 H 6.754499 3.384348 4.815595 4.217464 2.135533 34 H 4.199106 4.773209 5.746700 0.972994 3.152410 35 H 2.829160 2.244249 6.199511 3.356499 4.130040 36 H 2.454820 7.142151 10.642649 6.093889 6.854121 37 H 4.420246 8.619947 11.417839 6.630123 7.275158 38 H 6.774907 10.722403 12.778836 8.048630 8.790041 39 H 7.120350 9.737224 9.938532 5.872215 7.469007 40 H 4.915379 7.350879 8.113816 3.694194 5.616626 41 H 6.586021 4.512588 2.588242 2.256096 3.703536 42 H 8.827693 4.507116 2.584710 5.983616 6.025985 43 H 7.277496 2.555261 4.507296 5.756749 5.379096 44 H 4.107080 2.295195 6.117091 3.357881 2.080396 45 H 3.526712 3.831801 6.739166 2.716423 2.043910 46 H 4.207739 4.675076 5.557535 2.569204 5.122014 47 H 3.480734 4.404618 6.602547 3.911532 5.938933 48 H 4.616669 3.535906 4.887647 3.292830 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445126 6.412519 0.000000 9 N 9.187366 11.286160 7.630625 0.000000 10 C 1.319266 1.359559 5.729242 9.974868 0.000000 11 C 2.202693 1.318435 5.644438 11.343550 2.086656 12 C 2.429664 3.600910 3.344651 10.006694 3.469312 13 C 3.282595 4.356155 2.974267 10.028029 4.252070 14 C 4.606275 5.853760 2.479593 10.053840 5.702872 15 C 5.699472 6.843735 3.168272 10.355944 6.710114 16 C 4.722614 6.413068 1.300666 8.886851 5.981878 17 C 6.062957 8.056207 2.307917 7.753813 7.380561 18 C 5.262737 7.371948 1.381134 6.861522 6.567230 19 C 8.257979 10.411344 6.490062 1.157518 9.128613 20 C 5.646167 7.875344 2.466388 5.387254 6.872080 21 C 6.556783 8.807352 3.730869 4.830889 7.746942 22 C 7.279065 9.533184 4.876364 3.507831 8.363921 23 C 7.197650 9.411622 5.083731 2.596176 8.185920 24 C 6.375857 8.542343 4.250993 3.510536 7.358352 25 C 5.544855 7.731844 2.869668 4.834195 6.657111 26 C 3.988901 4.265090 4.440787 11.390529 4.584012 27 C 4.333700 4.299247 5.228584 11.614025 4.653612 28 C 5.404189 4.840019 6.577390 12.945498 5.479061 29 C 6.098809 5.321205 7.231384 14.002413 6.168828 30 C 5.859213 5.289535 6.687670 13.825585 6.115627 31 C 4.871777 4.781381 5.350094 12.581160 5.372564 32 H 2.098721 2.151035 6.354875 9.693677 1.080432 33 H 3.230820 2.148826 6.125864 12.279334 3.148068 34 H 3.145747 4.894218 2.016432 8.195089 4.254647 35 H 5.106460 6.114420 3.321552 10.946521 6.145307 36 H 6.938785 8.956974 3.349986 7.703601 8.245698 37 H 6.922226 9.127516 4.066652 5.637191 8.139939 38 H 8.110634 10.349092 5.836241 3.483979 9.167675 39 H 6.634397 8.688218 4.894489 3.489083 7.492695 40 H 5.128728 7.204216 2.519693 5.651248 6.210610 41 H 4.122003 4.353682 4.999509 10.842399 4.442599 42 H 7.036570 6.029478 8.306983 15.014317 6.979286 43 H 6.656189 5.978986 7.432216 14.713293 6.893955 44 H 3.259952 3.978603 4.038769 10.910607 4.128325 45 H 2.506879 4.192597 2.724915 9.139409 3.744305 46 H 5.565110 6.844477 2.972832 9.620306 6.558385 47 H 6.612051 7.847641 3.467764 10.532159 7.686548 48 H 6.028862 6.828320 4.173112 11.315496 6.889995 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332633 1.550278 0.000000 14 C 4.757845 2.549512 1.560284 0.000000 15 C 5.823317 3.914570 2.549921 1.534528 0.000000 16 C 5.431431 2.956388 2.519683 1.506435 2.483362 17 C 7.213057 4.762399 4.813712 3.913962 4.678821 18 C 6.666189 4.352939 4.273119 3.670947 4.347255 19 C 10.383312 8.933441 8.947536 8.927206 9.260043 20 C 7.384691 5.330365 5.292971 4.938428 5.479189 21 C 8.371024 6.360011 6.527522 6.144266 6.769300 22 C 9.254025 7.440839 7.598724 7.344158 7.883417 23 C 9.254807 7.635195 7.637350 7.540661 7.923001 24 C 8.372399 6.804393 6.617737 6.603141 6.862474 25 C 7.391626 5.607108 5.360134 5.240013 5.551696 26 C 3.205159 2.505047 1.524031 2.531403 3.009774 27 C 3.568168 3.563119 2.535887 3.625758 3.681612 28 C 4.203036 4.693196 3.806574 4.771996 4.693532 29 C 4.523691 5.048764 4.346820 5.122779 5.147424 30 C 4.237496 4.365210 3.842853 4.415301 4.688996 31 C 3.584148 3.090219 2.554047 3.111838 3.649197 32 H 3.129568 4.454426 5.178360 6.606809 7.553487 33 H 1.081597 2.861585 3.525859 4.817415 5.837181 34 H 4.281835 2.622220 1.931533 2.536917 3.106722 35 H 4.895390 2.768314 2.165949 1.093334 2.160867 36 H 8.138438 5.720340 5.872005 4.950008 5.679409 37 H 8.606635 6.502859 6.806563 6.303114 7.046345 38 H 10.092340 8.299563 8.558227 8.276060 8.865631 39 H 8.626616 7.271530 6.969356 7.084821 7.205625 40 H 6.838692 5.127674 4.648722 4.614740 4.772527 41 H 3.859463 3.810869 2.736482 3.877214 3.825178 42 H 5.346911 6.093339 5.429671 6.175236 6.117887 43 H 4.902182 5.042143 4.687620 5.084947 5.405950 44 H 2.748667 1.091606 2.187454 2.818662 4.240887 45 H 3.314490 1.091668 2.179275 2.761070 4.184078 46 H 5.981079 4.192753 2.765395 2.163005 1.091741 47 H 6.787347 4.713555 3.502545 2.171211 1.092239 48 H 5.787566 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610191 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229740 0.000000 21 C 4.715820 3.026315 2.502251 3.721980 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538795 4.937616 3.764482 2.456427 2.420365 25 C 4.154518 3.757127 2.486618 3.724069 1.399826 26 C 3.861387 6.237265 5.764051 10.336358 6.786030 27 C 4.890334 7.259061 6.597023 10.623142 7.434020 28 C 6.140718 8.543337 7.946923 11.972656 8.815745 29 C 6.575365 8.973365 8.566075 12.990138 9.583938 30 C 5.852803 8.173538 7.947323 12.764383 9.096520 31 C 4.503732 6.807724 6.584549 11.501027 7.754058 32 H 6.771829 7.995978 7.091443 8.940737 7.186826 33 H 5.693862 7.604668 7.196170 11.288477 8.065660 34 H 2.522473 4.278913 3.262419 7.142197 3.856186 35 H 2.120274 4.255642 4.327231 9.806263 5.702962 36 H 3.489925 1.079692 2.208382 6.599956 2.934400 37 H 4.817359 2.737930 2.724186 4.589582 2.159709 38 H 6.862703 5.071776 4.650708 2.671082 3.405947 39 H 6.184729 5.877936 4.636271 2.673106 3.405342 40 H 3.772833 4.023323 2.683259 4.600322 2.149140 41 H 4.929958 7.191074 6.352621 9.895162 7.004762 42 H 7.641056 10.040344 9.644634 14.016560 10.657955 43 H 6.484416 8.709539 8.627264 13.634119 9.850256 44 H 3.351605 5.078086 4.946097 9.821019 6.065595 45 H 2.564223 3.917441 3.498411 8.054335 4.423355 46 H 2.756046 4.794582 4.179178 8.561074 5.074692 47 H 2.696661 4.495632 4.398058 9.428261 5.583259 48 H 3.437404 5.712073 5.401920 10.235665 6.524938 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043172 9.094193 9.062690 7.972185 6.755464 27 C 8.751709 9.673150 9.446134 8.242711 7.147610 28 C 10.133505 11.059490 10.815947 9.594848 8.519478 29 C 10.860043 11.885019 11.770830 10.608555 9.453292 30 C 10.304282 11.426040 11.472674 10.406426 9.166401 31 C 8.939923 10.082333 10.183439 9.165275 7.896528 32 H 7.977277 8.427379 8.140763 7.360391 6.849410 33 H 9.077018 10.046698 10.108129 9.211334 8.149014 34 H 5.175503 6.058442 5.889987 4.774809 3.598510 35 H 6.796192 8.068386 8.396184 7.547220 6.170877 36 H 2.926052 4.245385 5.259628 5.275000 4.279025 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393474 2.146624 1.083823 41 H 8.344026 9.150906 8.790038 7.531579 6.537534 42 H 11.939723 12.955293 12.815463 11.634111 10.498753 43 H 11.007185 12.180947 12.313822 11.297219 10.025326 44 H 7.008935 8.169860 8.492976 7.737021 6.502740 45 H 5.355611 6.449373 6.740559 6.029465 4.845766 46 H 6.432113 7.417477 7.287084 6.130067 4.898530 47 H 6.784358 7.936825 8.077390 7.109305 5.797369 48 H 7.829506 8.930522 8.921462 7.809938 6.527703 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555781 5.486448 6.282404 7.062438 7.116614 33 H 3.025998 3.484096 3.852036 3.854815 3.435907 34 H 3.200846 3.615028 5.001346 5.883095 5.640079 35 H 2.739864 4.020294 4.968303 5.018285 4.062166 36 H 7.288102 8.332770 9.610353 10.006588 9.160141 37 H 8.325710 9.172540 10.535572 11.145389 10.466067 38 H 10.066721 10.690409 12.076606 12.870384 12.364822 39 H 8.213285 8.302460 9.607619 10.716236 10.653848 40 H 5.948219 6.225150 7.577976 8.564192 8.370340 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734895 3.973919 4.898681 4.949041 4.018686 45 H 3.456500 4.470859 5.687000 6.109059 5.412056 46 H 3.350399 3.701924 4.812325 5.528513 5.299705 47 H 4.010668 4.736857 5.666152 6.000051 5.444446 48 H 2.669736 3.181399 3.947198 4.292493 3.923318 31 32 33 34 35 31 C 0.000000 32 H 6.411551 0.000000 33 H 2.987863 4.162497 0.000000 34 H 4.436404 4.881018 4.865391 0.000000 35 H 2.792148 7.124611 4.746485 3.537605 0.000000 36 H 7.798879 8.815322 8.533821 5.318123 5.198802 37 H 9.084060 8.440408 9.244501 5.702678 6.800884 38 H 11.008043 9.191827 10.887766 7.081063 8.937811 39 H 9.484287 7.399937 9.493982 5.053166 8.091920 40 H 7.156015 6.464235 7.559714 2.810599 5.629108 41 H 3.371465 5.128773 4.055746 3.180202 4.515088 42 H 3.388367 7.825384 4.616148 6.935453 6.025878 43 H 2.133800 7.914563 3.969322 6.558044 4.529358 44 H 2.787701 5.163008 2.714202 3.617906 2.592946 45 H 4.094693 4.590166 3.807015 2.510085 3.091215 46 H 4.293683 7.291122 6.156092 2.657894 3.062331 47 H 4.447390 8.528201 6.766030 3.933982 2.517888 48 H 3.119817 7.773037 5.643899 3.751416 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309954 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289131 4.958116 4.298251 0.000000 40 H 4.746985 4.295629 4.958571 2.481846 0.000000 41 H 8.267793 8.877825 10.191183 7.486497 5.567695 42 H 11.068909 12.228525 13.944791 11.703262 9.590504 43 H 9.643804 11.082729 13.086156 11.599318 9.274015 44 H 5.965979 7.004355 8.971581 8.267277 6.075421 45 H 4.824962 5.459938 7.269955 6.604416 4.538230 46 H 5.807197 6.867834 8.445849 6.358093 4.011314 47 H 5.388606 6.974375 8.872140 7.525439 5.128673 48 H 6.710530 8.108401 9.923080 8.076532 5.683591 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945764 4.491573 0.000000 45 H 4.550931 7.164022 6.059297 1.779292 0.000000 46 H 3.530799 6.493098 6.136213 4.755740 4.369446 47 H 4.902371 6.922400 6.029079 4.927151 4.844574 48 H 3.520048 5.196623 4.635347 4.446889 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367501 0.0722974 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1212506566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000032 0.000008 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2372. 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 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2946 895. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000117 -0.000004488 -0.000002155 2 9 -0.000001162 -0.000001812 -0.000000533 3 9 0.000001979 0.000004347 0.000001531 4 8 0.000000644 0.000001247 0.000000412 5 7 -0.000002638 0.000000991 0.000001426 6 7 -0.000003059 0.000001858 0.000001780 7 7 -0.000004003 0.000003243 0.000002680 8 7 0.000000856 -0.000001180 -0.000000868 9 7 0.000001295 0.000001603 0.000000453 10 6 -0.000003880 0.000003200 0.000002829 11 6 -0.000003606 0.000002052 0.000002173 12 6 -0.000002063 -0.000000280 0.000000483 13 6 0.000000086 -0.000000031 0.000000016 14 6 0.000000828 -0.000001535 -0.000001087 15 6 0.000002907 -0.000001180 -0.000001478 16 6 0.000000733 -0.000002172 -0.000001260 17 6 -0.000000013 -0.000003902 -0.000001933 18 6 0.000000387 -0.000002263 -0.000001316 19 6 0.000000750 0.000001024 -0.000000171 20 6 0.000000557 -0.000001468 -0.000000901 21 6 -0.000000177 -0.000002266 -0.000000946 22 6 0.000000206 -0.000001551 -0.000000711 23 6 0.000000981 0.000000117 -0.000000164 24 6 0.000001679 0.000000901 0.000000137 25 6 0.000001562 0.000000099 -0.000000388 26 6 0.000000221 0.000000673 0.000000263 27 6 0.000000977 0.000002258 0.000000783 28 6 0.000001219 0.000002796 0.000001007 29 6 0.000000550 0.000001879 0.000000793 30 6 -0.000000209 0.000000311 0.000000170 31 6 -0.000000346 -0.000000360 -0.000000038 32 1 -0.000004057 0.000004178 0.000003307 33 1 -0.000003516 0.000001335 0.000001783 34 1 0.000000740 0.000000850 0.000000182 35 1 0.000000321 -0.000002494 -0.000001302 36 1 -0.000000269 -0.000004895 -0.000002319 37 1 -0.000000905 -0.000003457 -0.000001434 38 1 -0.000000590 -0.000002061 -0.000000908 39 1 0.000002298 0.000002195 0.000000331 40 1 0.000002042 0.000000760 -0.000000270 41 1 0.000001501 0.000003005 0.000001014 42 1 0.000000747 0.000002381 0.000000926 43 1 -0.000000707 -0.000000511 -0.000000033 44 1 -0.000002583 -0.000001311 0.000000217 45 1 -0.000002211 -0.000000857 0.000000213 46 1 0.000003444 -0.000000206 -0.000001162 47 1 0.000003500 -0.000002277 -0.000002202 48 1 0.000003102 -0.000000749 -0.000001332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004895 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000097 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= 2.73D-11 DEPred=-9.73D-12 R=-2.81D+00 Trust test=-2.81D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.45735368D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616924D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 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D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10530 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-7.691661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963365 7.933942 6.651613 2 9 0 -2.033474 10.791909 2.892963 3 9 0 2.330420 9.570831 -0.073283 4 8 0 1.107535 8.410806 4.416106 5 7 0 1.140004 11.152595 5.064395 6 7 0 2.168778 10.875861 5.890093 7 7 0 2.738535 12.508526 4.434607 8 7 0 -0.478885 7.355809 6.488324 9 7 0 3.707023 4.241762 12.056745 10 6 0 3.100310 11.713478 5.476442 11 6 0 1.500075 12.121393 4.200908 12 6 0 -0.086685 10.387055 5.130339 13 6 0 -0.047048 9.169772 4.171166 14 6 0 -1.327777 8.298328 4.357728 15 6 0 -1.293624 7.068916 3.440037 16 6 0 -1.457892 7.852527 5.790794 17 6 0 -2.195288 7.250088 8.027567 18 6 0 -0.874484 7.014100 7.766710 19 6 0 2.936089 4.714059 11.333941 20 6 0 0.108857 6.431824 8.698276 21 6 0 -0.140720 6.388300 10.075653 22 6 0 0.780878 5.823573 10.943002 23 6 0 1.975862 5.299596 10.436808 24 6 0 2.241290 5.347011 9.064436 25 6 0 1.310567 5.910799 8.204377 26 6 0 0.048635 9.668731 2.734310 27 6 0 1.163730 9.371495 1.952146 28 6 0 1.248229 9.869687 0.660842 29 6 0 0.260972 10.664974 0.101235 30 6 0 -0.856143 10.968348 0.872984 31 6 0 -0.940067 10.468440 2.161406 32 1 0 4.072618 11.757307 5.945516 33 1 0 0.833749 12.504657 3.440007 34 1 0 1.010900 8.011533 5.298126 35 1 0 -2.196969 8.913811 4.110616 36 1 0 -2.752114 7.042034 8.928895 37 1 0 -1.053399 6.815285 10.477732 38 1 0 0.587731 5.792848 12.009298 39 1 0 3.170521 4.941099 8.680832 40 1 0 1.505603 5.946001 7.138827 41 1 0 1.961090 8.762093 2.357464 42 1 0 0.371482 11.034111 -0.911196 43 1 0 -1.661403 11.585911 0.492862 44 1 0 -0.929901 11.037453 4.890399 45 1 0 -0.180533 10.044635 6.162657 46 1 0 -0.400380 6.477139 3.649351 47 1 0 -2.176694 6.447454 3.604227 48 1 0 -1.274001 7.375102 2.391677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812496 0.000000 3 F 8.713655 5.416014 0.000000 4 O 4.668738 4.225583 4.795385 0.000000 5 N 5.451296 3.862146 5.505888 2.817577 0.000000 6 N 5.964368 5.162243 6.106643 3.061923 1.347863 7 N 7.638952 5.300520 5.396080 4.410421 2.188717 8 N 2.556079 5.210581 7.473500 2.814931 4.366230 9 N 9.345679 12.642493 13.320345 9.083922 10.160815 10 C 7.241137 5.820601 5.998593 4.000389 2.080186 11 C 6.592647 3.995525 5.046142 3.737493 1.346784 12 C 4.075208 2.993284 5.795369 2.416992 1.447469 13 C 4.023033 2.865487 4.881450 1.403242 2.477608 14 C 2.840744 2.976826 5.885196 2.438607 3.838771 15 C 3.721629 3.835015 5.633532 2.918723 5.023696 16 C 1.736112 4.167576 7.189665 2.963589 4.262297 17 C 1.717803 6.239778 9.565127 5.029767 5.927405 18 C 2.540270 6.274433 8.847246 4.135908 5.337398 19 C 8.191178 11.527659 12.412890 8.053943 9.164491 20 C 3.985440 7.569780 9.577523 4.821898 6.045993 21 C 4.698977 8.635122 10.919521 6.138334 7.032175 22 C 6.073634 9.869552 11.738890 7.028574 7.942637 23 C 6.757473 10.156273 11.350382 6.832457 7.988685 24 C 6.293041 9.274028 10.067100 5.681480 7.135683 25 C 4.977015 7.951035 9.107995 4.543374 6.112692 26 C 5.237069 2.371049 3.619214 2.352038 2.970224 27 C 6.417511 3.622820 2.345904 2.645218 3.585941 28 C 7.574561 4.074608 1.341414 4.031146 4.587902 29 C 7.795020 3.615845 2.347386 4.941261 5.063934 30 C 6.858612 2.344686 3.605920 4.790696 4.646125 31 C 5.538896 1.354749 4.061480 3.675623 3.636221 32 H 8.038765 6.894522 6.636405 4.725451 3.121262 33 H 6.754548 3.384336 4.815658 4.217504 2.135532 34 H 4.199134 4.773208 5.746701 0.972993 3.152392 35 H 2.829164 2.244251 6.199511 3.356499 4.130041 36 H 2.454820 7.142162 10.642658 6.093906 6.854171 37 H 4.420244 8.619908 11.417845 6.630131 7.275129 38 H 6.774906 10.722355 12.778845 8.048631 8.789970 39 H 7.120351 9.737195 9.938547 5.872194 7.468889 40 H 4.915380 7.350867 8.113830 3.694175 5.616543 41 H 6.586031 4.512588 2.588241 2.256095 3.703533 42 H 8.827702 4.507116 2.584710 5.983615 6.025973 43 H 7.277512 2.555261 4.507296 5.756748 5.379085 44 H 4.107143 2.295194 6.117092 3.357882 2.080394 45 H 3.526791 3.831802 6.739163 2.716423 2.043911 46 H 4.207700 4.675078 5.557536 2.569200 5.122014 47 H 3.480669 4.404622 6.602548 3.911529 5.938934 48 H 4.616633 3.535909 4.887649 3.292827 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445084 6.412491 0.000000 9 N 9.187223 11.286024 7.630624 0.000000 10 C 1.319266 1.359560 5.729208 9.974720 0.000000 11 C 2.202693 1.318435 5.644409 11.343429 2.086656 12 C 2.429664 3.600910 3.344607 10.006595 3.469312 13 C 3.282581 4.356163 2.974251 10.027996 4.252065 14 C 4.606269 5.853766 2.479596 10.053845 5.702870 15 C 5.699459 6.843744 3.168306 10.356010 6.710109 16 C 4.722621 6.413079 1.300666 8.886851 5.981887 17 C 6.063010 8.056248 2.307918 7.753811 7.380613 18 C 5.262730 7.371942 1.381135 6.861521 6.567227 19 C 8.257848 10.411223 6.490061 1.157518 9.128479 20 C 5.646116 7.875302 2.466389 5.387253 6.872036 21 C 6.556745 8.807308 3.730866 4.830888 7.746905 22 C 7.278995 9.533112 4.876361 3.507830 8.363852 23 C 7.197539 9.411523 5.083731 2.596175 8.185811 24 C 6.375727 8.542240 4.250997 3.510536 7.358228 25 C 5.544752 7.731769 2.869674 4.834194 6.657018 26 C 3.988877 4.265092 4.440778 11.390505 4.583994 27 C 4.333666 4.299254 5.228584 11.614018 4.653589 28 C 5.404153 4.840019 6.577390 12.945495 5.479031 29 C 6.098776 5.321195 7.231381 14.002398 6.168797 30 C 5.859188 5.289519 6.687661 13.825555 6.115600 31 C 4.871757 4.781370 5.350083 12.581125 5.372544 32 H 2.098720 2.151035 6.354842 9.693514 1.080432 33 H 3.230820 2.148826 6.125837 12.279222 3.148068 34 H 3.145709 4.894214 2.016434 8.195071 4.254624 35 H 5.106459 6.114421 3.321548 10.946512 6.145306 36 H 6.938856 8.957030 3.349986 7.703598 8.245768 37 H 6.922220 9.127493 4.066646 5.637190 8.139932 38 H 8.110573 10.349021 5.836237 3.483978 9.167612 39 H 6.634239 8.688095 4.894495 3.489082 7.492541 40 H 5.128612 7.204142 2.519703 5.651247 6.210507 41 H 4.121968 4.353700 4.999512 10.842404 4.442580 42 H 7.036537 6.029465 8.306981 15.014305 6.979253 43 H 6.656167 5.978965 7.432205 14.713256 6.893929 44 H 3.259956 3.978596 4.038723 10.910499 4.128324 45 H 2.506888 4.192597 2.724860 9.139295 3.744310 46 H 5.565093 6.844490 2.972877 9.620392 6.558380 47 H 6.612042 7.847649 3.467806 10.532249 7.686545 48 H 6.028844 6.828328 4.173141 11.315563 6.889985 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332648 1.550279 0.000000 14 C 4.757853 2.549514 1.560284 0.000000 15 C 5.823333 3.914572 2.549920 1.534528 0.000000 16 C 5.431439 2.956391 2.519685 1.506435 2.483363 17 C 7.213088 4.762425 4.813725 3.913962 4.678809 18 C 6.666177 4.352919 4.273114 3.670949 4.347273 19 C 10.383202 8.933349 8.947505 8.927210 9.260106 20 C 7.384646 5.330315 5.292956 4.938431 5.479226 21 C 8.370973 6.359960 6.527506 6.144264 6.769331 22 C 9.253951 7.440772 7.598702 7.344158 7.883459 23 C 9.254714 7.635113 7.637323 7.540665 7.923058 24 C 8.372309 6.804310 6.617710 6.603152 6.862539 25 C 7.391559 5.607039 5.360113 5.240024 5.551755 26 C 3.205174 2.505046 1.524031 2.531403 3.009775 27 C 3.568193 3.563118 2.535887 3.625758 3.681613 28 C 4.203056 4.693195 3.806574 4.771996 4.693534 29 C 4.523699 5.048762 4.346820 5.122780 5.147426 30 C 4.237494 4.365208 3.842853 4.415302 4.689000 31 C 3.584148 3.090218 2.554047 3.111839 3.649200 32 H 3.129567 4.454425 5.178350 6.606805 7.553475 33 H 1.081597 2.861583 3.525883 4.817428 5.837207 34 H 4.281837 2.622204 1.931531 2.536929 3.106743 35 H 4.895393 2.768318 2.165950 1.093334 2.160866 36 H 8.138480 5.720376 5.872021 4.950007 5.679391 37 H 8.606598 6.502822 6.806550 6.303106 7.046360 38 H 10.092264 8.299497 8.558205 8.276057 8.865669 39 H 8.626513 7.271439 6.969327 7.084836 7.205701 40 H 6.838630 5.127608 4.648703 4.614758 4.772595 41 H 3.859497 3.810869 2.736482 3.877213 3.825177 42 H 5.346917 6.093336 5.429671 6.175237 6.117890 43 H 4.902172 5.042141 4.687621 5.084948 5.405954 44 H 2.748656 1.091605 2.187455 2.818661 4.240887 45 H 3.314487 1.091668 2.179275 2.761073 4.184081 46 H 5.981100 4.192753 2.765395 2.163005 1.091741 47 H 6.787359 4.713557 3.502545 2.171211 1.092239 48 H 5.787582 4.240502 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229739 0.000000 21 C 4.715816 3.026316 2.502250 3.721979 1.400483 22 C 5.972771 4.403666 3.774442 2.455359 2.420822 23 C 6.316136 5.196861 4.265375 1.438658 2.791083 24 C 5.538799 4.937614 3.764483 2.456426 2.420365 25 C 4.154522 3.757124 2.486619 3.724068 1.399826 26 C 3.861388 6.237274 5.764049 10.336335 6.786021 27 C 4.890336 7.259070 6.597028 10.623137 7.434022 28 C 6.140720 8.543345 7.946927 11.972654 8.815748 29 C 6.575366 8.973371 8.566075 12.990125 9.583935 30 C 5.852803 8.173544 7.947319 12.764356 9.096509 31 C 4.503732 6.807732 6.584542 11.500995 7.754042 32 H 6.771839 7.996037 7.091444 8.940592 7.186784 33 H 5.693868 7.604687 7.196154 11.288376 8.065615 34 H 2.522488 4.278936 3.262430 7.142181 3.856187 35 H 2.120273 4.255641 4.327227 9.806255 5.702956 36 H 3.489926 1.079692 2.208381 6.599952 2.934398 37 H 4.817351 2.737933 2.724184 4.589581 2.159709 38 H 6.862699 5.071778 4.650708 2.671082 3.405947 39 H 6.184735 5.877933 4.636272 2.673106 3.405342 40 H 3.772842 4.023319 2.683260 4.600321 2.149140 41 H 4.929960 7.191085 6.352629 9.895168 7.004771 42 H 7.641058 10.040349 9.644634 14.016550 10.657953 43 H 6.484417 8.709544 8.627257 13.634085 9.850241 44 H 3.351603 5.078105 4.946069 9.820918 6.065538 45 H 2.564229 3.917476 3.498385 8.054226 4.423292 46 H 2.756049 4.794572 4.179204 8.561157 5.074743 47 H 2.696661 4.495609 4.398079 9.428345 5.583307 48 H 3.437404 5.712062 5.401936 10.235727 6.524972 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407411 1.399561 0.000000 24 C 2.789412 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043159 9.094176 9.062672 7.972170 6.755454 27 C 8.751709 9.673149 9.446132 8.242710 7.147612 28 C 10.133505 11.059488 10.815947 9.594851 8.519484 29 C 10.860033 11.885006 11.770820 10.608552 9.453292 30 C 10.304262 11.426015 11.472652 10.406412 9.166393 31 C 8.939900 10.082305 10.183411 9.165255 7.896514 32 H 7.977249 8.427314 8.140647 7.360253 6.849309 33 H 9.076960 10.046621 10.108044 9.211258 8.148959 34 H 5.175508 6.058440 5.889975 4.774791 3.598496 35 H 6.796178 8.068373 8.396176 7.547221 6.170880 36 H 2.926055 4.245386 5.259624 5.274994 4.279018 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084083 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344036 9.150915 8.790045 7.531585 6.537541 42 H 11.939714 12.955282 12.815455 11.634111 10.498756 43 H 11.007158 12.180915 12.313794 11.297202 10.025316 44 H 7.008872 8.169780 8.492886 7.736935 6.502670 45 H 5.355550 6.449293 6.740460 6.029364 4.845678 46 H 6.432160 7.417537 7.287160 6.130152 4.898606 47 H 6.784397 7.936880 8.077466 7.109391 5.797444 48 H 7.829534 8.930561 8.921517 7.810003 6.527760 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555757 5.486413 6.282361 7.062397 7.116581 33 H 3.026034 3.484153 3.852093 3.854854 3.435926 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739865 4.020294 4.968303 5.018285 4.062167 36 H 7.288115 8.332781 9.610363 10.006596 9.160151 37 H 8.325696 9.172540 10.535569 11.145375 10.466042 38 H 10.066702 10.690406 12.076603 12.870367 12.364791 39 H 8.213270 8.302459 9.607624 10.716236 10.653838 40 H 5.948214 6.225154 7.577985 8.564200 8.370341 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734895 3.973920 4.898682 4.949042 4.018687 45 H 3.456499 4.470857 5.686997 6.109057 5.412055 46 H 3.350400 3.701924 4.812326 5.528515 5.299707 47 H 4.010670 4.736857 5.666153 6.000054 5.444450 48 H 2.669738 3.181400 3.947201 4.292497 3.923322 31 32 33 34 35 31 C 0.000000 32 H 6.411527 0.000000 33 H 2.987879 4.162497 0.000000 34 H 4.436404 4.880989 4.865403 0.000000 35 H 2.792149 7.124609 4.746487 3.537614 0.000000 36 H 7.798890 8.815402 8.533847 5.318147 5.198803 37 H 9.084034 8.440416 9.244450 5.702689 6.800863 38 H 11.008011 9.191772 10.887683 7.081064 8.937793 39 H 9.484268 7.399759 9.493901 5.053140 8.091926 40 H 7.156010 6.464119 7.559670 2.810575 5.629120 41 H 3.371464 5.128740 4.055808 3.180203 4.515087 42 H 3.388367 7.825338 4.616185 6.935454 6.025878 43 H 2.133801 7.914531 3.969325 6.558044 4.529359 44 H 2.787702 5.163009 2.714182 3.617892 2.592947 45 H 4.094693 4.590173 3.807006 2.510066 3.091221 46 H 4.293685 7.291109 6.156125 2.657920 3.062330 47 H 4.447394 8.528193 6.766051 3.934005 2.517888 48 H 3.119821 7.773020 5.643929 3.751435 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309966 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289123 4.958116 4.298251 0.000000 40 H 4.746976 4.295629 4.958571 2.481846 0.000000 41 H 8.267805 8.877835 10.191193 7.486501 5.567699 42 H 11.068917 12.228511 13.944776 11.703266 9.590515 43 H 9.643812 11.082697 13.086117 11.599305 9.274015 44 H 5.966010 7.004302 8.971500 8.267187 6.075359 45 H 4.825009 5.459897 7.269879 6.604306 4.538145 46 H 5.807181 6.867865 8.445906 6.358188 4.011399 47 H 5.388574 6.974393 8.872190 7.525538 5.128758 48 H 6.710512 8.108412 9.923115 8.076610 5.683658 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466638 5.945765 4.491573 0.000000 45 H 4.550929 7.164020 6.059297 1.779292 0.000000 46 H 3.530797 6.493101 6.136217 4.755739 4.369447 47 H 4.902370 6.922404 6.029084 4.927151 4.844578 48 H 3.520047 5.196627 4.635352 4.446890 4.747881 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722981 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1223727444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000096 -0.000027 0.000021 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2254 853. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000186 -0.000004225 -0.000002111 2 9 -0.000001192 -0.000001853 -0.000000545 3 9 0.000001958 0.000004370 0.000001523 4 8 0.000000851 0.000001251 0.000000420 5 7 -0.000003336 0.000001324 0.000001489 6 7 -0.000002847 0.000002239 0.000001907 7 7 -0.000004096 0.000003151 0.000003181 8 7 0.000000748 -0.000001399 -0.000000830 9 7 0.000001054 0.000001582 0.000000246 10 6 -0.000003425 0.000003209 0.000002660 11 6 -0.000003560 0.000001348 0.000001874 12 6 -0.000001769 -0.000000570 0.000000298 13 6 -0.000000260 0.000000159 0.000000058 14 6 0.000001201 -0.000001583 -0.000001000 15 6 0.000002832 -0.000001114 -0.000001380 16 6 0.000000352 -0.000002303 -0.000001257 17 6 0.000000028 -0.000003935 -0.000001887 18 6 0.000000493 -0.000002251 -0.000001273 19 6 0.000001460 0.000000780 0.000000455 20 6 0.000000612 -0.000001425 -0.000000857 21 6 -0.000000105 -0.000002233 -0.000001213 22 6 -0.000000077 -0.000001444 -0.000000867 23 6 0.000000828 0.000000106 -0.000000253 24 6 0.000001526 0.000001000 -0.000000113 25 6 0.000001395 0.000000183 -0.000000353 26 6 0.000000209 0.000000564 0.000000167 27 6 0.000001167 0.000002155 0.000000782 28 6 0.000001062 0.000002868 0.000001059 29 6 0.000000728 0.000001864 0.000000610 30 6 -0.000000214 0.000000213 0.000000310 31 6 -0.000000513 -0.000000170 -0.000000070 32 1 -0.000004054 0.000004258 0.000003367 33 1 -0.000003513 0.000001402 0.000001648 34 1 0.000000600 0.000000880 0.000000236 35 1 0.000000290 -0.000002383 -0.000001380 36 1 -0.000000277 -0.000004891 -0.000002350 37 1 -0.000000914 -0.000003452 -0.000001414 38 1 -0.000000567 -0.000002110 -0.000000798 39 1 0.000002371 0.000002137 0.000000349 40 1 0.000002060 0.000000775 -0.000000278 41 1 0.000001514 0.000003088 0.000001032 42 1 0.000000723 0.000002343 0.000000969 43 1 -0.000000741 -0.000000556 -0.000000035 44 1 -0.000002733 -0.000001201 0.000000074 45 1 -0.000002161 -0.000000878 0.000000336 46 1 0.000003457 -0.000000187 -0.000001187 47 1 0.000003490 -0.000002297 -0.000002211 48 1 0.000003161 -0.000000789 -0.000001391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004891 RMS 0.000001853 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 0.000000083 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= -3.09D-11 DEPred=-7.69D-11 R= 4.02D-01 Trust test= 4.02D-01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-9.87580865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616931D-03 Quartic linear search produced a step of -0.37857. Iteration 1 RMS(Cart)= 0.00002179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 0.00000 3.24618 R3 2.56010 0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06283 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 -0.00000 0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 -0.00000 0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R35 2.61886 0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 -0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 -0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00829 -0.00000 -0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85650 -0.00000 -0.00000 -0.00000 -0.00000 1.85650 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 0.00000 -0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 -0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 0.00000 0.00000 -0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 -0.00000 0.00000 -0.00000 1.92153 A25 1.90483 -0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 -0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 0.00000 0.00000 -0.00000 0.00000 1.93659 A28 1.92829 0.00000 -0.00000 0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 -0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 -0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 -0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 -0.00000 0.00000 -0.00000 1.90103 A37 1.89784 -0.00000 -0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 -0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 -0.00000 0.00000 -0.00000 1.92616 A43 2.11156 -0.00000 -0.00000 -0.00000 -0.00000 2.11156 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 -0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 -0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 -0.00000 0.00000 2.11160 A49 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A50 2.08108 -0.00000 -0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 0.00000 0.00000 0.00000 0.00000 2.10562 A52 2.09693 -0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 -0.00000 -0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 0.00000 -0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 -0.00000 -0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 -0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 -0.00000 -0.00000 0.00000 -0.00000 2.08205 A65 2.09679 -0.00000 0.00000 -0.00000 0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 -0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 -0.00000 -0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00387 D101 -3.10764 -0.00000 -0.00000 0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 -0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 -0.00000 -0.00000 0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 -0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 -0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 0.00000 0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 0.00000 -0.00000 0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 -0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 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=-2.060577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963352 7.933982 6.651630 2 9 0 -2.033480 10.791897 2.892947 3 9 0 2.330429 9.570822 -0.073277 4 8 0 1.107539 8.410826 4.416119 5 7 0 1.139991 11.152616 5.064392 6 7 0 2.168756 10.875899 5.890108 7 7 0 2.738528 12.508538 4.434598 8 7 0 -0.478883 7.355811 6.488328 9 7 0 3.707013 4.241706 12.056726 10 6 0 3.100292 11.713510 5.476452 11 6 0 1.500072 12.121397 4.200891 12 6 0 -0.086696 10.387072 5.130333 13 6 0 -0.047048 9.169782 4.171169 14 6 0 -1.327772 8.298332 4.357734 15 6 0 -1.293610 7.068915 3.440051 16 6 0 -1.457888 7.852539 5.790802 17 6 0 -2.195277 7.250122 8.027582 18 6 0 -0.874478 7.014113 7.766717 19 6 0 2.936082 4.714016 11.333927 20 6 0 0.108860 6.431824 8.698278 21 6 0 -0.140715 6.388292 10.075656 22 6 0 0.780880 5.823551 10.942999 23 6 0 1.975859 5.299568 10.436800 24 6 0 2.241285 5.346990 9.064428 25 6 0 1.310565 5.910792 8.204373 26 6 0 0.048636 9.668731 2.734309 27 6 0 1.163735 9.371495 1.952151 28 6 0 1.248234 9.869678 0.660842 29 6 0 0.260974 10.664955 0.101227 30 6 0 -0.856145 10.968328 0.872970 31 6 0 -0.940069 10.468430 2.161396 32 1 0 4.072594 11.757350 5.945537 33 1 0 0.833755 12.504647 3.439974 34 1 0 1.010899 8.011549 5.298136 35 1 0 -2.196967 8.913809 4.110615 36 1 0 -2.752101 7.042079 8.928914 37 1 0 -1.053389 6.815281 10.477739 38 1 0 0.587734 5.792821 12.009295 39 1 0 3.170511 4.941073 8.680819 40 1 0 1.505599 5.945999 7.138824 41 1 0 1.961098 8.762101 2.357476 42 1 0 0.371484 11.034084 -0.911207 43 1 0 -1.661408 11.585883 0.492842 44 1 0 -0.929914 11.037465 4.890383 45 1 0 -0.180548 10.044659 6.162652 46 1 0 -0.400363 6.477143 3.649372 47 1 0 -2.176676 6.447448 3.604242 48 1 0 -1.273985 7.375093 2.391689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812488 0.000000 3 F 8.713653 5.416015 0.000000 4 O 4.668731 4.225583 4.795386 0.000000 5 N 5.451272 3.862151 5.505893 2.817574 0.000000 6 N 5.964338 5.162249 6.106662 3.061929 1.347863 7 N 7.638928 5.300529 5.396078 4.410409 2.188717 8 N 2.556078 5.210588 7.473498 2.814932 4.366243 9 N 9.345680 12.642512 13.320340 9.083926 10.160858 10 C 7.241109 5.820608 5.998608 4.000386 2.080186 11 C 6.592627 3.995532 5.046131 3.737479 1.346784 12 C 4.075187 2.993284 5.795370 2.416992 1.447469 13 C 4.023024 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885195 2.438607 3.838771 15 C 3.721643 3.835013 5.633531 2.918724 5.023695 16 C 1.736111 4.167576 7.189664 2.963588 4.262295 17 C 1.717803 6.239777 9.565123 5.029761 5.927392 18 C 2.540270 6.274438 8.847243 4.135905 5.337403 19 C 8.191179 11.527677 12.412884 8.053946 9.164530 20 C 3.985440 7.569790 9.577519 4.821898 6.046011 21 C 4.698978 8.635137 10.919519 6.138334 7.032195 22 C 6.073634 9.869570 11.738887 7.028574 7.942664 23 C 6.757474 10.156288 11.350377 6.832460 7.988719 24 C 6.293041 9.274039 10.067093 5.681482 7.135715 25 C 4.977015 7.951042 9.107988 4.543376 6.112717 26 C 5.237063 2.371049 3.619214 2.352039 2.970228 27 C 6.417507 3.622820 2.345904 2.645219 3.585945 28 C 7.574557 4.074608 1.341414 4.031147 4.587908 29 C 7.795016 3.615845 2.347386 4.941261 5.063940 30 C 6.858607 2.344686 3.605920 4.790697 4.646131 31 C 5.538890 1.354749 4.061480 3.675623 3.636226 32 H 8.038734 6.894530 6.636428 4.725451 3.121263 33 H 6.754534 3.384344 4.815630 4.217485 2.135532 34 H 4.199123 4.773208 5.746701 0.972994 3.152397 35 H 2.829163 2.244250 6.199511 3.356499 4.130041 36 H 2.454820 7.142160 10.642655 6.093899 6.854154 37 H 4.420244 8.619926 11.417845 6.630130 7.275145 38 H 6.774906 10.722375 12.778843 8.048632 8.789999 39 H 7.120351 9.737203 9.938537 5.872198 7.468925 40 H 4.915380 7.350869 8.113821 3.694177 5.616565 41 H 6.586027 4.512588 2.588242 2.256096 3.703535 42 H 8.827699 4.507116 2.584710 5.983616 6.025980 43 H 7.277508 2.555261 4.507296 5.756749 5.379091 44 H 4.107124 2.295194 6.117091 3.357882 2.080395 45 H 3.526763 3.831800 6.739165 2.716424 2.043911 46 H 4.207713 4.675077 5.557534 2.569202 5.122013 47 H 3.480692 4.404620 6.602546 3.911530 5.938933 48 H 4.616646 3.535908 4.887646 3.292828 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445096 6.412498 0.000000 9 N 9.187271 11.286067 7.630624 0.000000 10 C 1.319266 1.359560 5.729217 9.974766 0.000000 11 C 2.202693 1.318435 5.644417 11.343468 2.086656 12 C 2.429664 3.600910 3.344624 10.006632 3.469312 13 C 3.282586 4.356159 2.974257 10.028007 4.252066 14 C 4.606271 5.853763 2.479595 10.053843 5.702870 15 C 5.699463 6.843738 3.168294 10.355986 6.710109 16 C 4.722617 6.413074 1.300666 8.886851 5.981882 17 C 6.062990 8.056234 2.307917 7.753812 7.380593 18 C 5.262731 7.371942 1.381134 6.861521 6.567225 19 C 8.257892 10.411260 6.490062 1.157518 9.128521 20 C 5.646131 7.875314 2.466388 5.387253 6.872047 21 C 6.556759 8.807325 3.730867 4.830888 7.746918 22 C 7.279020 9.533137 4.876362 3.507831 8.363875 23 C 7.197575 9.411553 5.083731 2.596176 8.185844 24 C 6.375767 8.542267 4.250995 3.510536 7.358263 25 C 5.544782 7.731787 2.869672 4.834194 6.657042 26 C 3.988888 4.265091 4.440781 11.390513 4.584002 27 C 4.333683 4.299251 5.228583 11.614019 4.653600 28 C 5.404171 4.840020 6.577390 12.945495 5.479045 29 C 6.098792 5.321201 7.231382 14.002403 6.168812 30 C 5.859201 5.289528 6.687664 13.825565 6.115614 31 C 4.871766 4.781377 5.350087 12.581137 5.372554 32 H 2.098721 2.151035 6.354849 9.693564 1.080432 33 H 3.230820 2.148826 6.125846 12.279260 3.148068 34 H 3.145722 4.894212 2.016432 8.195077 4.254630 35 H 5.106459 6.114421 3.321549 10.946516 6.145306 36 H 6.938829 8.957011 3.349986 7.703600 8.245741 37 H 6.922225 9.127505 4.066649 5.637191 8.139937 38 H 8.110596 10.349048 5.836239 3.483978 9.167635 39 H 6.634286 8.688126 4.894492 3.489083 7.492583 40 H 5.128643 7.204156 2.519699 5.651248 6.210531 41 H 4.121984 4.353690 4.999510 10.842401 4.442588 42 H 7.036554 6.029473 8.306981 15.014308 6.979269 43 H 6.656178 5.978977 7.432209 14.713269 6.893943 44 H 3.259954 3.978600 4.038741 10.910540 4.128325 45 H 2.506884 4.192597 2.724880 9.139338 3.744308 46 H 5.565099 6.844482 2.972860 9.620360 6.558379 47 H 6.612045 7.847645 3.467791 10.532217 7.686544 48 H 6.028851 6.828323 4.173130 11.315538 6.889987 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332641 1.550278 0.000000 14 C 4.757850 2.549513 1.560284 0.000000 15 C 5.823325 3.914571 2.549920 1.534528 0.000000 16 C 5.431436 2.956390 2.519684 1.506435 2.483362 17 C 7.213078 4.762418 4.813721 3.913962 4.678812 18 C 6.666181 4.352928 4.273116 3.670949 4.347266 19 C 10.383238 8.933383 8.947516 8.927209 9.260083 20 C 7.384661 5.330334 5.292962 4.938430 5.479212 21 C 8.370994 6.359982 6.527513 6.144265 6.769318 22 C 9.253978 7.440799 7.598711 7.344159 7.883443 23 C 9.254744 7.635144 7.637333 7.540664 7.923037 24 C 8.372334 6.804339 6.617718 6.603147 6.862516 25 C 7.391577 5.607062 5.360119 5.240020 5.551734 26 C 3.205168 2.505047 1.524031 2.531403 3.009774 27 C 3.568182 3.563119 2.535887 3.625757 3.681612 28 C 4.203048 4.693195 3.806574 4.771996 4.693532 29 C 4.523697 5.048762 4.346820 5.122780 5.147424 30 C 4.237497 4.365209 3.842853 4.415302 4.688998 31 C 3.584150 3.090218 2.554047 3.111838 3.649199 32 H 3.129567 4.454426 5.178353 6.606805 7.553478 33 H 1.081597 2.861584 3.525873 4.817423 5.837196 34 H 4.281833 2.622210 1.931532 2.536924 3.106735 35 H 4.895393 2.768316 2.165950 1.093334 2.160867 36 H 8.138467 5.720366 5.872016 4.950008 5.679396 37 H 8.606617 6.502841 6.806558 6.303110 7.046354 38 H 10.092295 8.299525 8.558215 8.276058 8.865654 39 H 8.626540 7.271469 6.969335 7.084830 7.205674 40 H 6.838642 5.127628 4.648706 4.614751 4.772571 41 H 3.859481 3.810869 2.736483 3.877213 3.825176 42 H 5.346916 6.093337 5.429671 6.175237 6.117888 43 H 4.902179 5.042141 4.687620 5.084948 5.405952 44 H 2.748661 1.091605 2.187455 2.818662 4.240888 45 H 3.314489 1.091668 2.179275 2.761071 4.184079 46 H 5.981090 4.192753 2.765395 2.163005 1.091741 47 H 6.787353 4.713556 3.502545 2.171211 1.092239 48 H 5.787574 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538798 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237271 5.764050 10.336343 6.786024 27 C 4.890335 7.259067 6.597026 10.623138 7.434021 28 C 6.140719 8.543342 7.946925 11.972653 8.815747 29 C 6.575366 8.973370 8.566075 12.990129 9.583936 30 C 5.852803 8.173543 7.947321 12.764366 9.096513 31 C 4.503732 6.807730 6.584545 11.501007 7.754048 32 H 6.771832 7.996013 7.091440 8.940635 7.186793 33 H 5.693867 7.604684 7.196161 11.288410 8.065631 34 H 2.522481 4.278926 3.262425 7.142186 3.856186 35 H 2.120273 4.255642 4.327228 9.806258 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817354 2.737931 2.724185 4.589581 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877935 4.636272 2.673106 3.405342 40 H 3.772839 4.023321 2.683260 4.600321 2.149140 41 H 4.929959 7.191081 6.352626 9.895164 7.004767 42 H 7.641057 10.040348 9.644634 14.016552 10.657954 43 H 6.484416 8.709544 8.627260 13.634097 9.850246 44 H 3.351606 5.078103 4.946082 9.820957 6.065562 45 H 2.564226 3.917465 3.498396 8.054267 4.423317 46 H 2.756047 4.794574 4.179193 8.561126 5.074723 47 H 2.696661 4.495616 4.398071 9.428315 5.583289 48 H 3.437404 5.712065 5.401930 10.235704 6.524959 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043165 9.094184 9.062678 7.972174 6.755455 27 C 8.751710 9.673150 9.446132 8.242708 7.147609 28 C 10.133506 11.059489 10.815946 9.594848 8.519479 29 C 10.860038 11.885012 11.770823 10.608551 9.453290 30 C 10.304271 11.426025 11.472660 10.406416 9.166394 31 C 8.939910 10.082316 10.183421 9.165260 7.896517 32 H 7.977257 8.427334 8.140681 7.360291 6.849334 33 H 9.076985 10.046651 10.108073 9.211279 8.148973 34 H 5.175507 6.058441 5.889979 4.774796 3.598499 35 H 6.796184 8.068378 8.396179 7.547220 6.170879 36 H 2.926054 4.245386 5.259626 5.274997 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344033 9.150912 8.790042 7.531580 6.537536 42 H 11.939719 12.955287 12.815458 11.634108 10.498752 43 H 11.007169 12.180928 12.313804 11.297206 10.025318 44 H 7.008901 8.169814 8.492921 7.736966 6.502695 45 H 5.355576 6.449326 6.740498 6.029400 4.845709 46 H 6.432141 7.417514 7.287132 6.130121 4.898578 47 H 6.784382 7.936859 8.077439 7.109361 5.797418 48 H 7.829523 8.930546 8.921496 7.809979 6.527739 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555768 5.486429 6.282382 7.062417 7.116597 33 H 3.026019 3.484128 3.852068 3.854838 3.435920 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739864 4.020294 4.968302 5.018285 4.062167 36 H 7.288111 8.332777 9.610360 10.006593 9.160148 37 H 8.325704 9.172542 10.535572 11.145382 10.466054 38 H 10.066711 10.690409 12.076606 12.870375 12.364804 39 H 8.213272 8.302456 9.607618 10.716233 10.653838 40 H 5.948212 6.225148 7.577977 8.564193 8.370337 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973919 4.898681 4.949040 4.018685 45 H 3.456499 4.470858 5.686999 6.109058 5.412054 46 H 3.350399 3.701923 4.812325 5.528514 5.299706 47 H 4.010668 4.736856 5.666151 6.000051 5.444447 48 H 2.669736 3.181398 3.947198 4.292494 3.923320 31 32 33 34 35 31 C 0.000000 32 H 6.411539 0.000000 33 H 2.987874 4.162497 0.000000 34 H 4.436404 4.880997 4.865396 0.000000 35 H 2.792148 7.124609 4.746488 3.537610 0.000000 36 H 7.798887 8.815371 8.533842 5.318137 5.198803 37 H 9.084046 8.440415 9.244476 5.702686 6.800872 38 H 11.008025 9.191790 10.887717 7.081064 8.937800 39 H 9.484272 7.399808 9.493921 5.053147 8.091923 40 H 7.156008 6.464146 7.559677 2.810579 5.629115 41 H 3.371464 5.128754 4.055780 3.180203 4.515087 42 H 3.388367 7.825361 4.616170 6.935454 6.025878 43 H 2.133801 7.914548 3.969326 6.558044 4.529358 44 H 2.787700 5.163009 2.714192 3.617897 2.592947 45 H 4.094692 4.590171 3.807010 2.510074 3.091217 46 H 4.293684 7.291111 6.156110 2.657910 3.062331 47 H 4.447392 8.528194 6.766042 3.933996 2.517888 48 H 3.119819 7.773025 5.643916 3.751428 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309960 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267800 8.877833 10.191191 7.486496 5.567693 42 H 11.068915 12.228518 13.944783 11.703261 9.590507 43 H 9.643811 11.082712 13.086134 11.599307 9.274012 44 H 5.966004 7.004329 8.971535 8.267217 6.075379 45 H 4.824994 5.459918 7.269911 6.604344 4.538173 46 H 5.807184 6.867851 8.445883 6.358154 4.011369 47 H 5.388584 6.974384 8.872171 7.525504 5.128730 48 H 6.710517 8.108407 9.923101 8.076581 5.683634 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945763 4.491572 0.000000 45 H 4.550931 7.164020 6.059296 1.779292 0.000000 46 H 3.530797 6.493099 6.136215 4.755740 4.369447 47 H 4.902369 6.922401 6.029081 4.927152 4.844576 48 H 3.520046 5.196624 4.635350 4.446890 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1220215758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000038 0.000009 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2035 997. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000119 -0.000004361 -0.000002156 2 9 -0.000001163 -0.000001841 -0.000000573 3 9 0.000001979 0.000004361 0.000001518 4 8 0.000000755 0.000001275 0.000000334 5 7 -0.000002997 0.000001172 0.000001341 6 7 -0.000002873 0.000001913 0.000001934 7 7 -0.000004194 0.000003066 0.000002906 8 7 0.000000815 -0.000001267 -0.000000913 9 7 0.000001202 0.000001588 0.000000381 10 6 -0.000003693 0.000003368 0.000002734 11 6 -0.000003445 0.000001875 0.000002004 12 6 -0.000001965 -0.000000462 0.000000399 13 6 -0.000000104 0.000000043 -0.000000009 14 6 0.000000973 -0.000001549 -0.000000997 15 6 0.000002829 -0.000001150 -0.000001426 16 6 0.000000433 -0.000002213 -0.000001344 17 6 -0.000000035 -0.000003910 -0.000001948 18 6 0.000000427 -0.000002295 -0.000001145 19 6 0.000000998 0.000000941 0.000000045 20 6 0.000000602 -0.000001439 -0.000000884 21 6 -0.000000133 -0.000002260 -0.000001060 22 6 0.000000135 -0.000001524 -0.000000806 23 6 0.000000929 0.000000104 -0.000000209 24 6 0.000001603 0.000000930 0.000000104 25 6 0.000001494 0.000000133 -0.000000356 26 6 0.000000236 0.000000661 0.000000219 27 6 0.000001053 0.000002224 0.000000796 28 6 0.000001161 0.000002808 0.000001064 29 6 0.000000618 0.000001883 0.000000691 30 6 -0.000000224 0.000000259 0.000000252 31 6 -0.000000424 -0.000000274 -0.000000021 32 1 -0.000004077 0.000004201 0.000003338 33 1 -0.000003500 0.000001325 0.000001761 34 1 0.000000687 0.000000851 0.000000256 35 1 0.000000353 -0.000002462 -0.000001320 36 1 -0.000000265 -0.000004895 -0.000002317 37 1 -0.000000914 -0.000003447 -0.000001427 38 1 -0.000000580 -0.000002084 -0.000000866 39 1 0.000002318 0.000002173 0.000000336 40 1 0.000002048 0.000000770 -0.000000298 41 1 0.000001511 0.000003041 0.000001028 42 1 0.000000737 0.000002363 0.000000941 43 1 -0.000000718 -0.000000533 -0.000000039 44 1 -0.000002646 -0.000001247 0.000000149 45 1 -0.000002177 -0.000000852 0.000000323 46 1 0.000003464 -0.000000208 -0.000001180 47 1 0.000003519 -0.000002279 -0.000002212 48 1 0.000003130 -0.000000778 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004895 RMS 0.000001852 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 0.000000032 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= 1.09D-11 DEPred=-2.06D-11 R=-5.30D-01 Trust test=-5.30D-01 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.24886649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 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-0.00000 1.87388 A3 1.91388 -0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85650 -0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 -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 0.000012 0.000004 NO Predicted change in Energy=-4.305309D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963360 7.933959 6.651622 2 9 0 -2.033475 10.791904 2.892955 3 9 0 2.330426 9.570823 -0.073279 4 8 0 1.107537 8.410815 4.416114 5 7 0 1.139999 11.152608 5.064391 6 7 0 2.168770 10.875883 5.890095 7 7 0 2.738529 12.508537 4.434597 8 7 0 -0.478884 7.355812 6.488328 9 7 0 3.707017 4.241732 12.056736 10 6 0 3.100302 11.713499 5.476440 11 6 0 1.500071 12.121398 4.200897 12 6 0 -0.086688 10.387065 5.130337 13 6 0 -0.047048 9.169777 4.171168 14 6 0 -1.327775 8.298332 4.357733 15 6 0 -1.293619 7.068918 3.440045 16 6 0 -1.457890 7.852534 5.790800 17 6 0 -2.195284 7.250101 8.027574 18 6 0 -0.874482 7.014105 7.766715 19 6 0 2.936085 4.714035 11.333935 20 6 0 0.108858 6.431823 8.698278 21 6 0 -0.140719 6.388292 10.075655 22 6 0 0.780877 5.823558 10.943000 23 6 0 1.975860 5.299580 10.436804 24 6 0 2.241288 5.347002 9.064433 25 6 0 1.310567 5.910797 8.204376 26 6 0 0.048636 9.668731 2.734310 27 6 0 1.163734 9.371493 1.952150 28 6 0 1.248233 9.869680 0.660843 29 6 0 0.260975 10.664963 0.101231 30 6 0 -0.856142 10.968337 0.872977 31 6 0 -0.940066 10.468435 2.161402 32 1 0 4.072609 11.757334 5.945517 33 1 0 0.833747 12.504655 3.439990 34 1 0 1.010900 8.011542 5.298133 35 1 0 -2.196967 8.913813 4.110618 36 1 0 -2.752110 7.042049 8.928903 37 1 0 -1.053397 6.815277 10.477736 38 1 0 0.587730 5.792827 12.009296 39 1 0 3.170518 4.941089 8.680826 40 1 0 1.505603 5.946005 7.138827 41 1 0 1.961094 8.762096 2.357472 42 1 0 0.371485 11.034095 -0.911201 43 1 0 -1.661403 11.585896 0.492852 44 1 0 -0.929906 11.037459 4.890392 45 1 0 -0.180537 10.044649 6.162655 46 1 0 -0.400374 6.477142 3.649362 47 1 0 -2.176688 6.447454 3.604237 48 1 0 -1.273997 7.375100 2.391684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812495 0.000000 3 F 8.713655 5.416015 0.000000 4 O 4.668735 4.225583 4.795385 0.000000 5 N 5.451289 3.862147 5.505889 2.817578 0.000000 6 N 5.964361 5.162245 6.106647 3.061927 1.347863 7 N 7.638946 5.300520 5.396078 4.410419 2.188717 8 N 2.556078 5.210584 7.473499 2.814931 4.366238 9 N 9.345680 12.642503 13.320341 9.083923 10.160841 10 C 7.241131 5.820602 5.998595 4.000390 2.080186 11 C 6.592641 3.995525 5.046137 3.737489 1.346784 12 C 4.075202 2.993284 5.795369 2.416992 1.447469 13 C 4.023030 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885196 2.438607 3.838771 15 C 3.721633 3.835012 5.633532 2.918724 5.023696 16 C 1.736111 4.167577 7.189664 2.963589 4.262298 17 C 1.717803 6.239781 9.565125 5.029765 5.927405 18 C 2.540270 6.274437 8.847245 4.135907 5.337405 19 C 8.191179 11.527669 12.412885 8.053944 9.164515 20 C 3.985440 7.569786 9.577520 4.821898 6.046007 21 C 4.698978 8.635132 10.919520 6.138335 7.032191 22 C 6.073635 9.869563 11.738889 7.028574 7.942657 23 C 6.757474 10.156281 11.350378 6.832458 7.988706 24 C 6.293041 9.274033 10.067094 5.681480 7.135702 25 C 4.977015 7.951038 9.107989 4.543373 6.112706 26 C 5.237068 2.371049 3.619214 2.352039 2.970225 27 C 6.417510 3.622820 2.345904 2.645218 3.585942 28 C 7.574560 4.074608 1.341414 4.031147 4.587903 29 C 7.795020 3.615845 2.347386 4.941261 5.063934 30 C 6.858612 2.344686 3.605920 4.790696 4.646125 31 C 5.538895 1.354749 4.061480 3.675623 3.636222 32 H 8.038758 6.894523 6.636409 4.725454 3.121262 33 H 6.754543 3.384336 4.815649 4.217499 2.135532 34 H 4.199129 4.773208 5.746701 0.972994 3.152396 35 H 2.829165 2.244250 6.199511 3.356499 4.130039 36 H 2.454820 7.142165 10.642657 6.093904 6.854171 37 H 4.420244 8.619920 11.417846 6.630132 7.275145 38 H 6.774906 10.722367 12.778844 8.048632 8.789992 39 H 7.120350 9.737198 9.938539 5.872194 7.468908 40 H 4.915380 7.350867 8.113822 3.694173 5.616554 41 H 6.586029 4.512588 2.588242 2.256095 3.703533 42 H 8.827702 4.507116 2.584710 5.983616 6.025974 43 H 7.277512 2.555261 4.507296 5.756749 5.379085 44 H 4.107137 2.295195 6.117092 3.357882 2.080395 45 H 3.526784 3.831803 6.739163 2.716423 2.043911 46 H 4.207704 4.675076 5.557534 2.569202 5.122015 47 H 3.480676 4.404620 6.602547 3.911530 5.938934 48 H 4.616637 3.535906 4.887648 3.292829 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445094 6.412498 0.000000 9 N 9.187254 11.286055 7.630624 0.000000 10 C 1.319266 1.359560 5.729217 9.974753 0.000000 11 C 2.202693 1.318434 5.644415 11.343455 2.086656 12 C 2.429665 3.600909 3.344615 10.006614 3.469312 13 C 3.282584 4.356162 2.974253 10.028001 4.252066 14 C 4.606271 5.853765 2.479596 10.053844 5.702871 15 C 5.699463 6.843742 3.168301 10.355999 6.710111 16 C 4.722623 6.413079 1.300666 8.886851 5.981889 17 C 6.063010 8.056249 2.307917 7.753812 7.380613 18 C 5.262738 7.371949 1.381135 6.861521 6.567234 19 C 8.257877 10.411250 6.490062 1.157518 9.128510 20 C 5.646132 7.875315 2.466389 5.387253 6.872050 21 C 6.556762 8.807326 3.730866 4.830888 7.746923 22 C 7.279017 9.533135 4.876362 3.507830 8.363876 23 C 7.197565 9.411547 5.083731 2.596175 8.185837 24 C 6.375752 8.542260 4.250996 3.510536 7.358252 25 C 5.544771 7.731783 2.869673 4.834194 6.657036 26 C 3.988880 4.265090 4.440779 11.390509 4.583996 27 C 4.333671 4.299252 5.228583 11.614018 4.653591 28 C 5.404157 4.840018 6.577390 12.945493 5.479033 29 C 6.098780 5.321193 7.231381 14.002399 6.168799 30 C 5.859190 5.289519 6.687663 13.825560 6.115602 31 C 4.871759 4.781370 5.350084 12.581131 5.372545 32 H 2.098720 2.151035 6.354851 9.693551 1.080432 33 H 3.230820 2.148826 6.125842 12.279246 3.148068 34 H 3.145717 4.894217 2.016433 8.195073 4.254631 35 H 5.106459 6.114419 3.321548 10.946514 6.145305 36 H 6.938854 8.957030 3.349986 7.703599 8.245767 37 H 6.922235 9.127510 4.066647 5.637190 8.139948 38 H 8.110596 10.349046 5.836238 3.483978 9.167638 39 H 6.634264 8.688115 4.894494 3.489083 7.492566 40 H 5.128628 7.204151 2.519701 5.651248 6.210522 41 H 4.121972 4.353697 4.999510 10.842401 4.442582 42 H 7.036540 6.029464 8.306981 15.014305 6.979254 43 H 6.656169 5.978965 7.432207 14.713263 6.893930 44 H 3.259956 3.978597 4.038730 10.910520 4.128325 45 H 2.506887 4.192597 2.724870 9.139316 3.744310 46 H 5.565098 6.844489 2.972870 9.620378 6.558382 47 H 6.612045 7.847648 3.467800 10.532233 7.686546 48 H 6.028848 6.828326 4.173136 11.315552 6.889987 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332646 1.550278 0.000000 14 C 4.757851 2.549513 1.560284 0.000000 15 C 5.823329 3.914571 2.549920 1.534528 0.000000 16 C 5.431439 2.956392 2.519685 1.506435 2.483362 17 C 7.213089 4.762427 4.813725 3.913962 4.678808 18 C 6.666183 4.352926 4.273116 3.670949 4.347269 19 C 10.383226 8.933367 8.947510 8.927210 9.260095 20 C 7.384658 5.330326 5.292959 4.938431 5.479219 21 C 8.370991 6.359975 6.527511 6.144265 6.769324 22 C 9.253972 7.440788 7.598707 7.344159 7.883451 23 C 9.254735 7.635130 7.637328 7.540665 7.923048 24 C 8.372325 6.804324 6.617713 6.603149 6.862529 25 C 7.391571 5.607050 5.360115 5.240022 5.551745 26 C 3.205170 2.505046 1.524031 2.531403 3.009774 27 C 3.568188 3.563118 2.535887 3.625758 3.681612 28 C 4.203051 4.693195 3.806573 4.771996 4.693533 29 C 4.523696 5.048762 4.346820 5.122780 5.147425 30 C 4.237492 4.365209 3.842853 4.415302 4.688998 31 C 3.584146 3.090218 2.554047 3.111838 3.649198 32 H 3.129567 4.454426 5.178352 6.606807 7.553479 33 H 1.081597 2.861583 3.525880 4.817425 5.837202 34 H 4.281838 2.622206 1.931531 2.536927 3.106741 35 H 4.895390 2.768316 2.165950 1.093334 2.160867 36 H 8.138481 5.720377 5.872021 4.950008 5.679391 37 H 8.606616 6.502836 6.806556 6.303108 7.046356 38 H 10.092288 8.299515 8.558211 8.276058 8.865661 39 H 8.626529 7.271452 6.969329 7.084832 7.205690 40 H 6.838637 5.127615 4.648702 4.614754 4.772585 41 H 3.859491 3.810868 2.736482 3.877213 3.825177 42 H 5.346913 6.093337 5.429671 6.175237 6.117888 43 H 4.902171 5.042141 4.687621 5.084948 5.405951 44 H 2.748658 1.091605 2.187454 2.818660 4.240886 45 H 3.314488 1.091668 2.179275 2.761073 4.184081 46 H 5.981096 4.192753 2.765394 2.163005 1.091741 47 H 6.787356 4.713556 3.502545 2.171211 1.092239 48 H 5.787577 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026316 2.502250 3.721979 1.400483 22 C 5.972771 4.403666 3.774442 2.455359 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791083 24 C 5.538798 4.937615 3.764483 2.456426 2.420365 25 C 4.154521 3.757125 2.486619 3.724068 1.399826 26 C 3.861388 6.237274 5.764050 10.336339 6.786023 27 C 4.890336 7.259069 6.597027 10.623136 7.434021 28 C 6.140720 8.543345 7.946926 11.972652 8.815747 29 C 6.575366 8.973372 8.566076 12.990126 9.583935 30 C 5.852804 8.173546 7.947321 12.764361 9.096511 31 C 4.503733 6.807733 6.584545 11.501001 7.754046 32 H 6.771840 7.996037 7.091452 8.940626 7.186799 33 H 5.693868 7.604689 7.196160 11.288398 8.065627 34 H 2.522485 4.278932 3.262428 7.142183 3.856186 35 H 2.120273 4.255642 4.327228 9.806256 5.702958 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817353 2.737932 2.724185 4.589581 2.159709 38 H 6.862700 5.071777 4.650707 2.671082 3.405947 39 H 6.184733 5.877934 4.636272 2.673106 3.405342 40 H 3.772840 4.023320 2.683260 4.600321 2.149141 41 H 4.929959 7.191083 6.352627 9.895165 7.004768 42 H 7.641058 10.040350 9.644635 14.016550 10.657953 43 H 6.484417 8.709546 8.627259 13.634091 9.850244 44 H 3.351603 5.078107 4.946077 9.820937 6.065550 45 H 2.564230 3.917477 3.498394 8.054247 4.423306 46 H 2.756048 4.794571 4.179199 8.561143 5.074734 47 H 2.696660 4.495609 4.398074 9.428330 5.583298 48 H 3.437404 5.712062 5.401933 10.235716 6.524966 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407411 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043163 9.094181 9.062675 7.972171 6.755453 27 C 8.751710 9.673149 9.446131 8.242707 7.147609 28 C 10.133506 11.059489 10.815945 9.594848 8.519479 29 C 10.860037 11.885010 11.770821 10.608550 9.453290 30 C 10.304268 11.426021 11.472656 10.406413 9.166392 31 C 8.939907 10.082312 10.183417 9.165257 7.896515 32 H 7.977267 8.427339 8.140676 7.360281 6.849329 33 H 9.076978 10.046642 10.108063 9.211271 8.148968 34 H 5.175508 6.058441 5.889976 4.774792 3.598496 35 H 6.796181 8.068376 8.396178 7.547220 6.170879 36 H 2.926055 4.245386 5.259626 5.274995 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344035 9.150913 8.790042 7.531580 6.537536 42 H 11.939718 12.955285 12.815456 11.634108 10.498752 43 H 11.007165 12.180923 12.313799 11.297203 10.025316 44 H 7.008888 8.169799 8.492904 7.736950 6.502681 45 H 5.355567 6.449312 6.740480 6.029381 4.845693 46 H 6.432151 7.417526 7.287148 6.130138 4.898594 47 H 6.784388 7.936869 8.077453 7.109377 5.797433 48 H 7.829528 8.930554 8.921508 7.809992 6.527751 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555760 5.486417 6.282365 7.062400 7.116583 33 H 3.026028 3.484144 3.852084 3.854847 3.435921 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739864 4.020294 4.968303 5.018285 4.062167 36 H 7.288115 8.332780 9.610362 10.006597 9.160152 37 H 8.325702 9.172542 10.535572 11.145381 10.466051 38 H 10.066708 10.690408 12.076605 12.870372 12.364800 39 H 8.213269 8.302455 9.607618 10.716232 10.653836 40 H 5.948211 6.225148 7.577978 8.564194 8.370337 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734895 3.973920 4.898682 4.949042 4.018687 45 H 3.456499 4.470857 5.686997 6.109058 5.412055 46 H 3.350398 3.701922 4.812324 5.528513 5.299705 47 H 4.010669 4.736857 5.666152 6.000052 5.444448 48 H 2.669737 3.181400 3.947200 4.292495 3.923319 31 32 33 34 35 31 C 0.000000 32 H 6.411529 0.000000 33 H 2.987874 4.162497 0.000000 34 H 4.436404 4.880997 4.865403 0.000000 35 H 2.792148 7.124609 4.746484 3.537612 0.000000 36 H 7.798891 8.815401 8.533850 5.318143 5.198803 37 H 9.084043 8.440431 9.244469 5.702689 6.800868 38 H 11.008020 9.191798 10.887707 7.081064 8.937797 39 H 9.484269 7.399790 9.493913 5.053142 8.091924 40 H 7.156007 6.464137 7.559674 2.810574 5.629117 41 H 3.371464 5.128744 4.055799 3.180203 4.515088 42 H 3.388367 7.825342 4.616178 6.935454 6.025879 43 H 2.133801 7.914533 3.969321 6.558044 4.529359 44 H 2.787702 5.163009 2.714186 3.617894 2.592945 45 H 4.094693 4.590173 3.807008 2.510068 3.091220 46 H 4.293682 7.291113 6.156119 2.657917 3.062330 47 H 4.447392 8.528196 6.766046 3.934002 2.517888 48 H 3.119818 7.773023 5.643923 3.751434 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309964 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289125 4.958116 4.298251 0.000000 40 H 4.746978 4.295629 4.958571 2.481846 0.000000 41 H 8.267803 8.877835 10.191192 7.486495 5.567692 42 H 11.068918 12.228517 13.944781 11.703260 9.590508 43 H 9.643814 11.082707 13.086128 11.599304 9.274012 44 H 5.966012 7.004319 8.971520 8.267200 6.075366 45 H 4.825010 5.459913 7.269899 6.604322 4.538156 46 H 5.807180 6.867858 8.445895 6.358173 4.011387 47 H 5.388574 6.974387 8.872179 7.525523 5.128747 48 H 6.710512 8.108409 9.923108 8.076597 5.683647 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466638 5.945765 4.491574 0.000000 45 H 4.550928 7.164020 6.059297 1.779292 0.000000 46 H 3.530797 6.493098 6.136213 4.755739 4.369448 47 H 4.902370 6.922402 6.029082 4.927150 4.844578 48 H 3.520049 5.196625 4.635349 4.446888 4.747881 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1220005121 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000020 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2411 2069. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1358 254. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000010 -0.000004299 -0.000002117 2 9 -0.000001217 -0.000001826 -0.000000531 3 9 0.000001980 0.000004363 0.000001526 4 8 0.000000713 0.000001241 0.000000475 5 7 -0.000003010 0.000001061 0.000001460 6 7 -0.000003025 0.000002191 0.000001886 7 7 -0.000003902 0.000003199 0.000002853 8 7 0.000000695 -0.000001387 -0.000000916 9 7 0.000001147 0.000001556 0.000000323 10 6 -0.000003662 0.000003194 0.000002826 11 6 -0.000003678 0.000001636 0.000002025 12 6 -0.000001946 -0.000000461 0.000000403 13 6 -0.000000077 0.000000166 0.000000040 14 6 0.000001034 -0.000001542 -0.000001030 15 6 0.000002901 -0.000001177 -0.000001452 16 6 0.000000653 -0.000002268 -0.000001173 17 6 0.000000036 -0.000003884 -0.000001861 18 6 0.000000474 -0.000002245 -0.000001367 19 6 0.000001293 0.000000824 0.000000320 20 6 0.000000611 -0.000001453 -0.000000888 21 6 -0.000000153 -0.000002231 -0.000001130 22 6 -0.000000083 -0.000001441 -0.000000729 23 6 0.000000848 0.000000132 -0.000000225 24 6 0.000001610 0.000000959 -0.000000174 25 6 0.000001405 0.000000188 -0.000000407 26 6 0.000000263 0.000000582 0.000000239 27 6 0.000001048 0.000002249 0.000000791 28 6 0.000001090 0.000002859 0.000001051 29 6 0.000000662 0.000001840 0.000000702 30 6 -0.000000202 0.000000253 0.000000189 31 6 -0.000000354 -0.000000316 -0.000000018 32 1 -0.000004062 0.000004242 0.000003349 33 1 -0.000003504 0.000001351 0.000001673 34 1 0.000000675 0.000000886 0.000000147 35 1 0.000000298 -0.000002451 -0.000001345 36 1 -0.000000269 -0.000004870 -0.000002328 37 1 -0.000000897 -0.000003451 -0.000001423 38 1 -0.000000569 -0.000002101 -0.000000831 39 1 0.000002372 0.000002138 0.000000342 40 1 0.000002054 0.000000769 -0.000000231 41 1 0.000001505 0.000003071 0.000001021 42 1 0.000000724 0.000002354 0.000000952 43 1 -0.000000750 -0.000000536 -0.000000047 44 1 -0.000002617 -0.000001270 0.000000163 45 1 -0.000002174 -0.000000835 0.000000206 46 1 0.000003431 -0.000000183 -0.000001179 47 1 0.000003484 -0.000002299 -0.000002207 48 1 0.000003132 -0.000000780 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004870 RMS 0.000001851 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 0.000000052 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=-4.31D-12 R=-1.48D+00 Trust test=-1.48D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.91172368D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 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-0.00000 -0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.414652D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963348 7.933998 6.651639 2 9 0 -2.033484 10.791890 2.892936 3 9 0 2.330435 9.570815 -0.073273 4 8 0 1.107540 8.410837 4.416127 5 7 0 1.139984 11.152628 5.064391 6 7 0 2.168742 10.875919 5.890119 7 7 0 2.738527 12.508542 4.434597 8 7 0 -0.478882 7.355814 6.488331 9 7 0 3.707010 4.241677 12.056714 10 6 0 3.100282 11.713524 5.476462 11 6 0 1.500073 12.121399 4.200883 12 6 0 -0.086702 10.387083 5.130329 13 6 0 -0.047050 9.169789 4.171170 14 6 0 -1.327771 8.298336 4.357737 15 6 0 -1.293605 7.068916 3.440058 16 6 0 -1.457886 7.852547 5.790807 17 6 0 -2.195272 7.250136 8.027590 18 6 0 -0.874475 7.014119 7.766721 19 6 0 2.936081 4.713994 11.333918 20 6 0 0.108862 6.431825 8.698279 21 6 0 -0.140711 6.388289 10.075657 22 6 0 0.780883 5.823540 10.942996 23 6 0 1.975859 5.299554 10.436794 24 6 0 2.241283 5.346981 9.064422 25 6 0 1.310565 5.910790 8.204371 26 6 0 0.048636 9.668730 2.734308 27 6 0 1.163738 9.371494 1.952154 28 6 0 1.248238 9.869671 0.660843 29 6 0 0.260976 10.664942 0.101221 30 6 0 -0.856145 10.968315 0.872961 31 6 0 -0.940071 10.468423 2.161390 32 1 0 4.072580 11.757369 5.945555 33 1 0 0.833763 12.504641 3.439957 34 1 0 1.010897 8.011560 5.298144 35 1 0 -2.196967 8.913810 4.110616 36 1 0 -2.752094 7.042098 8.928924 37 1 0 -1.053383 6.815279 10.477743 38 1 0 0.587738 5.792806 12.009292 39 1 0 3.170508 4.941061 8.680810 40 1 0 1.505598 5.946001 7.138821 41 1 0 1.961102 8.762106 2.357484 42 1 0 0.371487 11.034066 -0.911214 43 1 0 -1.661409 11.585865 0.492828 44 1 0 -0.929920 11.037474 4.890372 45 1 0 -0.180560 10.044674 6.162649 46 1 0 -0.400357 6.477148 3.649381 47 1 0 -2.176670 6.447447 3.604252 48 1 0 -1.273981 7.375091 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812488 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668727 4.225583 4.795386 0.000000 5 N 5.451263 3.862156 5.505896 2.817573 0.000000 6 N 5.964323 5.162254 6.106674 3.061932 1.347864 7 N 7.638920 5.300537 5.396079 4.410402 2.188717 8 N 2.556078 5.210592 7.473495 2.814931 4.366248 9 N 9.345680 12.642523 13.320332 9.083926 10.160878 10 C 7.241095 5.820616 5.998619 4.000385 2.080187 11 C 6.592621 3.995540 5.046126 3.737470 1.346784 12 C 4.075181 2.993284 5.795370 2.416991 1.447469 13 C 4.023021 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438607 3.838770 15 C 3.721647 3.835010 5.633530 2.918726 5.023695 16 C 1.736111 4.167578 7.189663 2.963586 4.262293 17 C 1.717803 6.239780 9.565121 5.029757 5.927387 18 C 2.540270 6.274443 8.847240 4.135902 5.337405 19 C 8.191179 11.527687 12.412877 8.053946 9.164548 20 C 3.985440 7.569797 9.577514 4.821895 6.046018 21 C 4.698978 8.635147 10.919515 6.138331 7.032204 22 C 6.073635 9.869581 11.738882 7.028573 7.942677 23 C 6.757474 10.156297 11.350370 6.832459 7.988734 24 C 6.293041 9.274045 10.067084 5.681482 7.135730 25 C 4.977014 7.951046 9.107980 4.543374 6.112727 26 C 5.237062 2.371049 3.619214 2.352039 2.970232 27 C 6.417506 3.622820 2.345904 2.645219 3.585948 28 C 7.574557 4.074608 1.341414 4.031147 4.587912 29 C 7.795017 3.615845 2.347386 4.941261 5.063945 30 C 6.858608 2.344686 3.605920 4.790697 4.646137 31 C 5.538890 1.354749 4.061480 3.675624 3.636232 32 H 8.038719 6.894538 6.636443 4.725452 3.121263 33 H 6.754534 3.384354 4.815614 4.217475 2.135533 34 H 4.199117 4.773208 5.746701 0.972994 3.152398 35 H 2.829164 2.244250 6.199512 3.356499 4.130040 36 H 2.454820 7.142163 10.642653 6.093895 6.854148 37 H 4.420245 8.619938 11.417843 6.630127 7.275152 38 H 6.774907 10.722388 12.778839 8.048630 8.790013 39 H 7.120350 9.737208 9.938527 5.872198 7.468941 40 H 4.915379 7.350870 8.113811 3.694176 5.616574 41 H 6.586026 4.512588 2.588242 2.256096 3.703536 42 H 8.827700 4.507116 2.584710 5.983616 6.025985 43 H 7.277509 2.555261 4.507296 5.756749 5.379097 44 H 4.107122 2.295193 6.117088 3.357882 2.080395 45 H 3.526751 3.831799 6.739166 2.716425 2.043910 46 H 4.207717 4.675074 5.557532 2.569203 5.122013 47 H 3.480698 4.404618 6.602546 3.911531 5.938933 48 H 4.616650 3.535903 4.887647 3.292831 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445099 6.412499 0.000000 9 N 9.187292 11.286083 7.630624 0.000000 10 C 1.319266 1.359560 5.729217 9.974785 0.000000 11 C 2.202693 1.318435 5.644420 11.343486 2.086656 12 C 2.429665 3.600910 3.344632 10.006652 3.469312 13 C 3.282590 4.356156 2.974259 10.028013 4.252067 14 C 4.606271 5.853761 2.479594 10.053842 5.702869 15 C 5.699466 6.843736 3.168288 10.355974 6.710110 16 C 4.722613 6.413071 1.300666 8.886851 5.981877 17 C 6.062978 8.056227 2.307917 7.753812 7.380581 18 C 5.262728 7.371941 1.381134 6.861521 6.567221 19 C 8.257910 10.411274 6.490062 1.157518 9.128536 20 C 5.646135 7.875316 2.466388 5.387253 6.872048 21 C 6.556762 8.807330 3.730868 4.830888 7.746919 22 C 7.279028 9.533146 4.876363 3.507831 8.363882 23 C 7.197590 9.411564 5.083731 2.596176 8.185856 24 C 6.375784 8.542276 4.250994 3.510536 7.358275 25 C 5.544794 7.731791 2.869670 4.834194 6.657049 26 C 3.988896 4.265094 4.440782 11.390516 4.584009 27 C 4.333693 4.299250 5.228582 11.614017 4.653607 28 C 5.404182 4.840023 6.577388 12.945491 5.479056 29 C 6.098804 5.321209 7.231382 14.002402 6.168825 30 C 5.859210 5.289538 6.687665 13.825569 6.115626 31 C 4.871774 4.781384 5.350089 12.581143 5.372563 32 H 2.098721 2.151035 6.354848 9.693582 1.080432 33 H 3.230820 2.148826 6.125850 12.279277 3.148068 34 H 3.145726 4.894207 2.016429 8.195078 4.254629 35 H 5.106458 6.114422 3.321550 10.946517 6.145306 36 H 6.938815 8.957003 3.349986 7.703600 8.245728 37 H 6.922224 9.127510 4.066650 5.637191 8.139936 38 H 8.110604 10.349058 5.836239 3.483979 9.167642 39 H 6.634307 8.688135 4.894491 3.489083 7.492599 40 H 5.128656 7.204157 2.519697 5.651248 6.210538 41 H 4.121993 4.353685 4.999507 10.842395 4.442593 42 H 7.036566 6.029482 8.306981 15.014307 6.979283 43 H 6.656187 5.978990 7.432211 14.713276 6.893955 44 H 3.259953 3.978602 4.038753 10.910565 4.128326 45 H 2.506882 4.192597 2.724891 9.139364 3.744307 46 H 5.565102 6.844477 2.972853 9.620345 6.558379 47 H 6.612046 7.847643 3.467784 10.532200 7.686544 48 H 6.028856 6.828323 4.173126 11.315526 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757848 2.549512 1.560284 0.000000 15 C 5.823322 3.914570 2.549920 1.534528 0.000000 16 C 5.431434 2.956391 2.519684 1.506435 2.483362 17 C 7.213076 4.762418 4.813720 3.913962 4.678813 18 C 6.666182 4.352934 4.273117 3.670948 4.347262 19 C 10.383254 8.933403 8.947521 8.927208 9.260072 20 C 7.384666 5.330346 5.292964 4.938429 5.479205 21 C 8.371003 6.359996 6.527517 6.144265 6.769312 22 C 9.253991 7.440815 7.598716 7.344159 7.883435 23 C 9.254757 7.635161 7.637337 7.540663 7.923027 24 C 8.372344 6.804354 6.617721 6.603145 6.862504 25 C 7.391583 5.607075 5.360121 5.240017 5.551723 26 C 3.205167 2.505047 1.524031 2.531403 3.009772 27 C 3.568177 3.563119 2.535887 3.625757 3.681611 28 C 4.203045 4.693196 3.806574 4.771996 4.693531 29 C 4.523699 5.048763 4.346820 5.122779 5.147422 30 C 4.237503 4.365209 3.842853 4.415301 4.688995 31 C 3.584155 3.090219 2.554047 3.111838 3.649196 32 H 3.129568 4.454426 5.178355 6.606805 7.553480 33 H 1.081597 2.861585 3.525868 4.817422 5.837191 34 H 4.281829 2.622212 1.931532 2.536922 3.106733 35 H 4.895394 2.768314 2.165949 1.093334 2.160867 36 H 8.138464 5.720364 5.872015 4.950008 5.679397 37 H 8.606627 6.502853 6.806562 6.303112 7.046350 38 H 10.092309 8.299542 8.558220 8.276059 8.865646 39 H 8.626550 7.271485 6.969338 7.084826 7.205661 40 H 6.838645 5.127638 4.648707 4.614747 4.772560 41 H 3.859472 3.810869 2.736482 3.877213 3.825177 42 H 5.346918 6.093338 5.429672 6.175237 6.117885 43 H 4.902187 5.042142 4.687620 5.084947 5.405948 44 H 2.748664 1.091606 2.187454 2.818663 4.240887 45 H 3.314489 1.091668 2.179275 2.761068 4.184078 46 H 5.981084 4.192753 2.765394 2.163005 1.091741 47 H 6.787351 4.713555 3.502545 2.171211 1.092239 48 H 5.787571 4.240500 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237271 5.764050 10.336346 6.786025 27 C 4.890334 7.259065 6.597024 10.623135 7.434018 28 C 6.140719 8.543341 7.946923 11.972650 8.815744 29 C 6.575366 8.973370 8.566075 12.990128 9.583935 30 C 5.852804 8.173544 7.947322 12.764370 9.096515 31 C 4.503733 6.807731 6.584547 11.501012 7.754051 32 H 6.771827 7.995998 7.091433 8.940650 7.186792 33 H 5.693868 7.604686 7.196166 11.288426 8.065639 34 H 2.522477 4.278920 3.262421 7.142188 3.856183 35 H 2.120274 4.255642 4.327229 9.806259 5.702960 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817356 2.737930 2.724185 4.589582 2.159709 38 H 6.862702 5.071776 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772837 4.023322 2.683260 4.600322 2.149140 41 H 4.929958 7.191078 6.352622 9.895159 7.004762 42 H 7.641057 10.040348 9.644634 14.016551 10.657953 43 H 6.484417 8.709546 8.627262 13.634103 9.850250 44 H 3.351610 5.078108 4.946093 9.820980 6.065577 45 H 2.564226 3.917462 3.498404 8.054292 4.423332 46 H 2.756047 4.794574 4.179188 8.561112 5.074714 47 H 2.696660 4.495617 4.398066 9.428299 5.583280 48 H 3.437404 5.712066 5.401927 10.235693 6.524952 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094187 9.062680 7.972174 6.755455 27 C 8.751708 9.673148 9.446129 8.242704 7.147604 28 C 10.133505 11.059488 10.815943 9.594842 8.519474 29 C 10.860040 11.885014 11.770823 10.608547 9.453286 30 C 10.304276 11.426031 11.472663 10.406416 9.166393 31 C 8.939916 10.082323 10.183426 9.165262 7.896518 32 H 7.977254 8.427337 8.140691 7.360303 6.849341 33 H 9.076998 10.046667 10.108086 9.211288 8.148979 34 H 5.175504 6.058440 5.889979 4.774796 3.598498 35 H 6.796187 8.068381 8.396180 7.547220 6.170878 36 H 2.926053 4.245386 5.259627 5.274998 4.279023 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344029 9.150907 8.790036 7.531573 6.537529 42 H 11.939720 12.955288 12.815456 11.634104 10.498748 43 H 11.007177 12.180936 12.313809 11.297208 10.025318 44 H 7.008920 8.169835 8.492942 7.736984 6.502711 45 H 5.355593 6.449346 6.740521 6.029422 4.845728 46 H 6.432132 7.417503 7.287119 6.130106 4.898565 47 H 6.784373 7.936847 8.077425 7.109346 5.797405 48 H 7.829518 8.930539 8.921487 7.809967 6.527729 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555776 5.486440 6.282396 7.062433 7.116611 33 H 3.026013 3.484114 3.852056 3.854832 3.435921 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288110 8.332775 9.610358 10.006594 9.160150 37 H 8.325708 9.172542 10.535573 11.145387 10.466062 38 H 10.066715 10.690408 12.076605 12.870378 12.364812 39 H 8.213271 8.302450 9.607611 10.716227 10.653836 40 H 5.948209 6.225142 7.577970 8.564187 8.370333 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973917 4.898678 4.949038 4.018683 45 H 3.456499 4.470859 5.686999 6.109058 5.412054 46 H 3.350396 3.701920 4.812322 5.528510 5.299701 47 H 4.010667 4.736856 5.666151 6.000050 5.444445 48 H 2.669735 3.181399 3.947198 4.292492 3.923315 31 32 33 34 35 31 C 0.000000 32 H 6.411549 0.000000 33 H 2.987876 4.162497 0.000000 34 H 4.436404 4.880997 4.865390 0.000000 35 H 2.792149 7.124609 4.746491 3.537608 0.000000 36 H 7.798888 8.815353 8.533845 5.318131 5.198804 37 H 9.084054 8.440408 9.244490 5.702683 6.800876 38 H 11.008033 9.191793 10.887735 7.081062 8.937803 39 H 9.484273 7.399825 9.493928 5.053149 8.091921 40 H 7.156006 6.464154 7.559678 2.810579 5.629112 41 H 3.371464 5.128762 4.055763 3.180203 4.515089 42 H 3.388367 7.825378 4.616164 6.935454 6.025880 43 H 2.133801 7.914562 3.969333 6.558044 4.529359 44 H 2.787699 5.163009 2.714196 3.617900 2.592947 45 H 4.094692 4.590169 3.807012 2.510078 3.091212 46 H 4.293680 7.291113 6.156102 2.657908 3.062331 47 H 4.447390 8.528195 6.766040 3.933993 2.517888 48 H 3.119815 7.773031 5.643911 3.751427 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309958 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289128 4.958116 4.298251 0.000000 40 H 4.746982 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877830 10.191186 7.486488 5.567685 42 H 11.068915 12.228523 13.944786 11.703254 9.590500 43 H 9.643813 11.082722 13.086144 11.599306 9.274008 44 H 5.966008 7.004348 8.971558 8.267235 6.075390 45 H 4.824990 5.459931 7.269931 6.604366 4.538189 46 H 5.807186 6.867845 8.445873 6.358138 4.011355 47 H 5.388585 6.974378 8.872159 7.525487 5.128716 48 H 6.710519 8.108404 9.923094 8.076568 5.683622 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945761 4.491570 0.000000 45 H 4.550932 7.164021 6.059295 1.779292 0.000000 46 H 3.530796 6.493095 6.136210 4.755740 4.369448 47 H 4.902370 6.922399 6.029079 4.927152 4.844574 48 H 3.520049 5.196622 4.635344 4.446888 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722978 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217954478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000036 0.000010 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2232 1109. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 3023 2457. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000019 -0.000004309 -0.000002094 2 9 -0.000001123 -0.000001869 -0.000000576 3 9 0.000001965 0.000004348 0.000001547 4 8 0.000000800 0.000001329 0.000000217 5 7 -0.000002752 0.000001190 0.000001296 6 7 -0.000002880 0.000001671 0.000002001 7 7 -0.000004360 0.000003115 0.000002855 8 7 0.000000939 -0.000001320 -0.000000679 9 7 0.000001279 0.000001580 0.000000456 10 6 -0.000003873 0.000003370 0.000002649 11 6 -0.000003247 0.000002099 0.000001934 12 6 -0.000002105 -0.000000338 0.000000483 13 6 0.000000056 -0.000000122 0.000000080 14 6 0.000000835 -0.000001569 -0.000001104 15 6 0.000002854 -0.000001165 -0.000001465 16 6 0.000000433 -0.000002171 -0.000001445 17 6 0.000000056 -0.000003996 -0.000002031 18 6 0.000000366 -0.000002254 -0.000001095 19 6 0.000001048 0.000000862 0.000000090 20 6 0.000000535 -0.000001429 -0.000000871 21 6 -0.000000197 -0.000002229 -0.000001112 22 6 -0.000000050 -0.000001441 -0.000000675 23 6 0.000000901 0.000000159 -0.000000295 24 6 0.000001712 0.000000901 -0.000000083 25 6 0.000001455 0.000000152 -0.000000353 26 6 0.000000167 0.000000747 0.000000321 27 6 0.000001144 0.000002211 0.000000704 28 6 0.000001240 0.000002817 0.000000961 29 6 0.000000490 0.000001886 0.000000804 30 6 -0.000000171 0.000000264 0.000000215 31 6 -0.000000527 -0.000000147 -0.000000118 32 1 -0.000004095 0.000004169 0.000003330 33 1 -0.000003516 0.000001276 0.000001815 34 1 0.000000679 0.000000816 0.000000289 35 1 0.000000328 -0.000002472 -0.000001305 36 1 -0.000000239 -0.000004895 -0.000002358 37 1 -0.000000865 -0.000003473 -0.000001425 38 1 -0.000000573 -0.000002088 -0.000000820 39 1 0.000002357 0.000002162 0.000000339 40 1 0.000002073 0.000000756 -0.000000288 41 1 0.000001535 0.000002984 0.000001058 42 1 0.000000745 0.000002365 0.000000943 43 1 -0.000000680 -0.000000546 -0.000000016 44 1 -0.000002629 -0.000001275 0.000000188 45 1 -0.000002208 -0.000000886 0.000000359 46 1 0.000003489 -0.000000226 -0.000001158 47 1 0.000003519 -0.000002256 -0.000002199 48 1 0.000003109 -0.000000754 -0.000001366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004895 RMS 0.000001853 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 0.000000074 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= -1.50D-11 DEPred=-1.41D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.04670947D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00829 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 -0.00000 0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 -0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 -0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 -0.00000 0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A81 2.07971 0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 0.00000 0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 -0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D2 3.12150 0.00000 0.00000 -0.00000 -0.00000 3.12150 D3 0.00742 0.00000 0.00000 0.00000 0.00000 0.00743 D4 -3.11002 -0.00000 0.00000 -0.00000 -0.00000 -3.11002 D5 1.18028 0.00000 0.00000 -0.00002 -0.00002 1.18026 D6 -0.94345 0.00000 0.00000 -0.00002 -0.00002 -0.94347 D7 -3.03978 -0.00000 0.00000 -0.00002 -0.00002 -3.03980 D8 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D9 3.08009 0.00000 0.00000 0.00001 0.00001 3.08010 D10 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D11 3.13775 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0.00000 -3.13925 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13873 -0.00000 0.00000 -0.00000 -0.00000 3.13873 D87 -3.11452 0.00000 0.00000 0.00000 0.00000 -3.11451 D88 0.01723 0.00000 0.00000 0.00000 0.00000 0.01723 D89 3.14015 -0.00000 0.00000 -0.00000 -0.00000 3.14015 D90 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D91 0.00833 -0.00000 0.00000 -0.00000 -0.00000 0.00833 D92 -3.12969 0.00000 0.00000 0.00000 0.00000 -3.12969 D93 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D94 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D95 -0.00546 0.00000 0.00000 0.00000 0.00000 -0.00546 D96 3.13890 -0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00031 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D98 -3.13493 -0.00000 0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D100 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 0.00000 -0.00000 -0.00000 -3.10764 D102 0.02451 0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.132534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963365 7.933939 6.651614 2 9 0 -2.033471 10.791911 2.892964 3 9 0 2.330421 9.570826 -0.073282 4 8 0 1.107537 8.410806 4.416108 5 7 0 1.140006 11.152601 5.064389 6 7 0 2.168786 10.875869 5.890080 7 7 0 2.738529 12.508537 4.434591 8 7 0 -0.478884 7.355813 6.488329 9 7 0 3.707018 4.241753 12.056748 10 6 0 3.100313 11.713489 5.476424 11 6 0 1.500069 12.121399 4.200900 12 6 0 -0.086680 10.387057 5.130341 13 6 0 -0.047046 9.169773 4.171168 14 6 0 -1.327776 8.298331 4.357732 15 6 0 -1.293626 7.068920 3.440040 16 6 0 -1.457892 7.852529 5.790798 17 6 0 -2.195290 7.250082 8.027567 18 6 0 -0.874485 7.014099 7.766713 19 6 0 2.936086 4.714052 11.333944 20 6 0 0.108855 6.431822 8.698279 21 6 0 -0.140725 6.388290 10.075655 22 6 0 0.780872 5.823562 10.943003 23 6 0 1.975859 5.299591 10.436811 24 6 0 2.241291 5.347014 9.064440 25 6 0 1.310569 5.910803 8.204380 26 6 0 0.048637 9.668731 2.734312 27 6 0 1.163732 9.371493 1.952148 28 6 0 1.248230 9.869684 0.660843 29 6 0 0.260974 10.664972 0.101236 30 6 0 -0.856140 10.968348 0.872985 31 6 0 -0.940064 10.468441 2.161408 32 1 0 4.072624 11.757322 5.945491 33 1 0 0.833737 12.504661 3.440003 34 1 0 1.010902 8.011534 5.298128 35 1 0 -2.196966 8.913816 4.110620 36 1 0 -2.752117 7.042023 8.928893 37 1 0 -1.053406 6.815270 10.477733 38 1 0 0.587722 5.792830 12.009299 39 1 0 3.170524 4.941106 8.680836 40 1 0 1.505608 5.946011 7.138832 41 1 0 1.961091 8.762091 2.357466 42 1 0 0.371484 11.034108 -0.911196 43 1 0 -1.661399 11.585911 0.492863 44 1 0 -0.929900 11.037452 4.890404 45 1 0 -0.180522 10.044638 6.162659 46 1 0 -0.400382 6.477141 3.649353 47 1 0 -2.176696 6.447458 3.604232 48 1 0 -1.274005 7.375105 2.391680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812500 0.000000 3 F 8.713656 5.416015 0.000000 4 O 4.668740 4.225584 4.795385 0.000000 5 N 5.451305 3.862142 5.505884 2.817581 0.000000 6 N 5.964383 5.162240 6.106632 3.061925 1.347863 7 N 7.638961 5.300509 5.396074 4.410428 2.188717 8 N 2.556079 5.210581 7.473501 2.814932 4.366235 9 N 9.345680 12.642497 13.320348 9.083925 10.160829 10 C 7.241151 5.820593 5.998581 4.000393 2.080186 11 C 6.592652 3.995515 5.046141 3.737499 1.346784 12 C 4.075215 2.993285 5.795369 2.416992 1.447469 13 C 4.023035 2.865488 4.881450 1.403242 2.477608 14 C 2.840744 2.976826 5.885196 2.438607 3.838771 15 C 3.721625 3.835013 5.633532 2.918724 5.023696 16 C 1.736111 4.167577 7.189665 2.963590 4.262302 17 C 1.717803 6.239782 9.565128 5.029770 5.927418 18 C 2.540270 6.274435 8.847248 4.135910 5.337408 19 C 8.191179 11.527663 12.412893 8.053946 9.164504 20 C 3.985440 7.569783 9.577524 4.821901 6.046005 21 C 4.698977 8.635127 10.919525 6.138339 7.032191 22 C 6.073634 9.869557 11.738894 7.028578 7.942654 23 C 6.757473 10.156276 11.350384 6.832460 7.988698 24 C 6.293041 9.274029 10.067100 5.681480 7.135691 25 C 4.977015 7.951035 9.107994 4.543373 6.112698 26 C 5.237071 2.371049 3.619214 2.352038 2.970221 27 C 6.417513 3.622820 2.345904 2.645218 3.585938 28 C 7.574562 4.074608 1.341414 4.031146 4.587898 29 C 7.795021 3.615845 2.347386 4.941260 5.063928 30 C 6.858614 2.344686 3.605920 4.790696 4.646118 31 C 5.538899 1.354749 4.061481 3.675623 3.636216 32 H 8.038782 6.894515 6.636390 4.725455 3.121262 33 H 6.754549 3.384323 4.815664 4.217511 2.135532 34 H 4.199136 4.773208 5.746701 0.972994 3.152397 35 H 2.829165 2.244250 6.199511 3.356499 4.130038 36 H 2.454820 7.142167 10.642659 6.093909 6.854186 37 H 4.420244 8.619914 11.417850 6.630137 7.275149 38 H 6.774906 10.722360 12.778850 8.048636 8.789990 39 H 7.120351 9.737194 9.938545 5.872192 7.468893 40 H 4.915380 7.350865 8.113827 3.694171 5.616543 41 H 6.586031 4.512588 2.588242 2.256094 3.703532 42 H 8.827704 4.507116 2.584710 5.983615 6.025967 43 H 7.277515 2.555261 4.507296 5.756748 5.379078 44 H 4.107145 2.295196 6.117095 3.357883 2.080394 45 H 3.526803 3.831806 6.739161 2.716421 2.043912 46 H 4.207697 4.675077 5.557534 2.569201 5.122016 47 H 3.480662 4.404621 6.602548 3.911529 5.938934 48 H 4.616629 3.535907 4.887649 3.292829 5.219223 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445094 6.412499 0.000000 9 N 9.187244 11.286051 7.630625 0.000000 10 C 1.319266 1.359560 5.729219 9.974748 0.000000 11 C 2.202693 1.318434 5.644413 11.343447 2.086656 12 C 2.429665 3.600909 3.344607 10.006599 3.469312 13 C 3.282581 4.356164 2.974251 10.027998 4.252065 14 C 4.606272 5.853765 2.479597 10.053846 5.702872 15 C 5.699462 6.843744 3.168308 10.356012 6.710111 16 C 4.722630 6.413084 1.300666 8.886852 5.981896 17 C 6.063031 8.056264 2.307917 7.753811 7.380634 18 C 5.262748 7.371957 1.381135 6.861521 6.567246 19 C 8.257869 10.411248 6.490062 1.157518 9.128507 20 C 5.646135 7.875320 2.466389 5.387253 6.872058 21 C 6.556771 8.807333 3.730866 4.830888 7.746935 22 C 7.279021 9.533139 4.876362 3.507831 8.363884 23 C 7.197559 9.411546 5.083731 2.596176 8.185837 24 C 6.375740 8.542257 4.250997 3.510536 7.358247 25 C 5.544763 7.731782 2.869674 4.834194 6.657034 26 C 3.988871 4.265087 4.440779 11.390508 4.583988 27 C 4.333659 4.299251 5.228584 11.614021 4.653581 28 C 5.404143 4.840012 6.577391 12.945498 5.479019 29 C 6.098766 5.321182 7.231382 14.002401 6.168782 30 C 5.859179 5.289505 6.687662 13.825558 6.115587 31 C 4.871750 4.781360 5.350083 12.581128 5.372534 32 H 2.098720 2.151035 6.354855 9.693549 1.080432 33 H 3.230820 2.148826 6.125839 12.279238 3.148068 34 H 3.145715 4.894224 2.016435 8.195074 4.254634 35 H 5.106459 6.114416 3.321548 10.946513 6.145304 36 H 6.938880 8.957048 3.349986 7.703598 8.245792 37 H 6.922250 9.127520 4.066646 5.637191 8.139965 38 H 8.110603 10.349051 5.836237 3.483978 9.167648 39 H 6.634245 8.688108 4.894495 3.489083 7.492554 40 H 5.128614 7.204148 2.519703 5.651248 6.210514 41 H 4.121961 4.353701 4.999512 10.842407 4.442575 42 H 7.036525 6.029451 8.306982 15.014308 6.979237 43 H 6.656158 5.978949 7.432206 14.713259 6.893915 44 H 3.259957 3.978595 4.038719 10.910501 4.128324 45 H 2.506890 4.192598 2.724860 9.139296 3.744311 46 H 5.565096 6.844494 2.972880 9.620395 6.558384 47 H 6.612045 7.847649 3.467807 10.532249 7.686548 48 H 6.028844 6.828326 4.173143 11.315566 6.889984 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332648 1.550278 0.000000 14 C 4.757851 2.549513 1.560284 0.000000 15 C 5.823331 3.914571 2.549920 1.534528 0.000000 16 C 5.431441 2.956392 2.519686 1.506435 2.483362 17 C 7.213099 4.762433 4.813728 3.913962 4.678805 18 C 6.666186 4.352923 4.273117 3.670950 4.347273 19 C 10.383220 8.933353 8.947507 8.927212 9.260107 20 C 7.384658 5.330319 5.292958 4.938432 5.479226 21 C 8.370991 6.359968 6.527510 6.144265 6.769330 22 C 9.253970 7.440779 7.598706 7.344159 7.883458 23 C 9.254730 7.635117 7.637325 7.540666 7.923059 24 C 8.372319 6.804309 6.617710 6.603152 6.862541 25 C 7.391567 5.607038 5.360112 5.240024 5.551757 26 C 3.205170 2.505046 1.524031 2.531403 3.009774 27 C 3.568192 3.563118 2.535887 3.625758 3.681613 28 C 4.203052 4.693194 3.806574 4.771996 4.693533 29 C 4.523691 5.048762 4.346820 5.122780 5.147425 30 C 4.237483 4.365209 3.842853 4.415302 4.688999 31 C 3.584138 3.090218 2.554047 3.111839 3.649199 32 H 3.129567 4.454426 5.178350 6.606808 7.553479 33 H 1.081597 2.861583 3.525884 4.817424 5.837204 34 H 4.281844 2.622203 1.931531 2.536929 3.106744 35 H 4.895386 2.768316 2.165949 1.093334 2.160867 36 H 8.138493 5.720385 5.872025 4.950007 5.679386 37 H 8.606618 6.502832 6.806556 6.303107 7.046358 38 H 10.092287 8.299506 8.558210 8.276058 8.865668 39 H 8.626521 7.271436 6.969325 7.084835 7.205704 40 H 6.838632 5.127602 4.648699 4.614757 4.772598 41 H 3.859500 3.810868 2.736482 3.877213 3.825177 42 H 5.346908 6.093336 5.429672 6.175237 6.117888 43 H 4.902159 5.042141 4.687621 5.084948 5.405952 44 H 2.748655 1.091605 2.187454 2.818657 4.240884 45 H 3.314487 1.091668 2.179275 2.761076 4.184083 46 H 5.981101 4.192753 2.765394 2.163005 1.091741 47 H 6.787357 4.713556 3.502545 2.171211 1.092239 48 H 5.787578 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474387 4.229740 0.000000 21 C 4.715817 3.026316 2.502250 3.721979 1.400483 22 C 5.972771 4.403666 3.774441 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538799 4.937614 3.764483 2.456426 2.420365 25 C 4.154522 3.757124 2.486619 3.724069 1.399826 26 C 3.861389 6.237277 5.764051 10.336338 6.786023 27 C 4.890337 7.259072 6.597029 10.623140 7.434024 28 C 6.140721 8.543347 7.946929 11.972656 8.815750 29 C 6.575367 8.973374 8.566077 12.990127 9.583937 30 C 5.852804 8.173547 7.947321 12.764359 9.096511 31 C 4.503733 6.807735 6.584544 11.500998 7.754044 32 H 6.771849 7.996062 7.091467 8.940626 7.186811 33 H 5.693867 7.604693 7.196159 11.288391 8.065623 34 H 2.522488 4.278938 3.262433 7.142184 3.856189 35 H 2.120273 4.255642 4.327227 9.806256 5.702957 36 H 3.489926 1.079692 2.208381 6.599952 2.934398 37 H 4.817352 2.737933 2.724184 4.589582 2.159709 38 H 6.862700 5.071777 4.650707 2.671082 3.405947 39 H 6.184735 5.877933 4.636272 2.673106 3.405342 40 H 3.772842 4.023319 2.683260 4.600322 2.149141 41 H 4.929961 7.191086 6.352630 9.895170 7.004772 42 H 7.641058 10.040351 9.644636 14.016552 10.657955 43 H 6.484417 8.709547 8.627258 13.634088 9.850242 44 H 3.351600 5.078108 4.946069 9.820919 6.065538 45 H 2.564233 3.917488 3.498391 8.054228 4.423295 46 H 2.756049 4.794569 4.179204 8.561159 5.074744 47 H 2.696660 4.495602 4.398077 9.428345 5.583306 48 H 3.437404 5.712059 5.401936 10.235729 6.524973 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789412 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043163 9.094180 9.062674 7.972170 6.755453 27 C 8.751713 9.673153 9.446134 8.242710 7.147611 28 C 10.133509 11.059492 10.815949 9.594851 8.519483 29 C 10.860037 11.885010 11.770822 10.608551 9.453291 30 C 10.304265 11.426019 11.472654 10.406412 9.166392 31 C 8.939904 10.082309 10.183414 9.165255 7.896514 32 H 7.977284 8.427353 8.140680 7.360277 6.849329 33 H 9.076973 10.046636 10.108056 9.211266 8.148964 34 H 5.175512 6.058444 5.889978 4.774791 3.598495 35 H 6.796179 8.068374 8.396177 7.547221 6.170880 36 H 2.926055 4.245386 5.259625 5.274994 4.279018 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344040 9.150919 8.790047 7.531584 6.537539 42 H 11.939718 12.955286 12.815458 11.634110 10.498755 43 H 11.007162 12.180919 12.313796 11.297202 10.025315 44 H 7.008875 8.169783 8.492887 7.736932 6.502666 45 H 5.355558 6.449299 6.740462 6.029360 4.845675 46 H 6.432160 7.417538 7.287162 6.130155 4.898609 47 H 6.784393 7.936877 8.077465 7.109392 5.797446 48 H 7.829534 8.930562 8.921519 7.810005 6.527763 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555750 5.486404 6.282347 7.062381 7.116566 33 H 3.026033 3.484157 3.852095 3.854851 3.435916 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739864 4.020294 4.968302 5.018285 4.062167 36 H 7.288118 8.332783 9.610365 10.006598 9.160154 37 H 8.325702 9.172545 10.535574 11.145380 10.466048 38 H 10.066708 10.690411 12.076608 12.870372 12.364797 39 H 8.213269 8.302457 9.607622 10.716234 10.653836 40 H 5.948210 6.225150 7.577981 8.564196 8.370338 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734897 3.973922 4.898685 4.949045 4.018690 45 H 3.456499 4.470855 5.686996 6.109058 5.412056 46 H 3.350398 3.701922 4.812324 5.528513 5.299705 47 H 4.010669 4.736857 5.666153 6.000053 5.444449 48 H 2.669738 3.181401 3.947201 4.292496 3.923320 31 32 33 34 35 31 C 0.000000 32 H 6.411517 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436404 4.880999 4.865409 0.000000 35 H 2.792148 7.124608 4.746478 3.537613 0.000000 36 H 7.798893 8.815431 8.533855 5.318150 5.198803 37 H 9.084040 8.440455 9.244465 5.702694 6.800864 38 H 11.008016 9.191815 10.887700 7.081069 8.937794 39 H 9.484267 7.399777 9.493907 5.053139 8.091925 40 H 7.156007 6.464129 7.559671 2.810570 5.629120 41 H 3.371465 5.128733 4.055816 3.180203 4.515087 42 H 3.388367 7.825320 4.616181 6.935453 6.025878 43 H 2.133800 7.914516 3.969312 6.558044 4.529359 44 H 2.787704 5.163009 2.714181 3.617891 2.592942 45 H 4.094695 4.590175 3.807006 2.510063 3.091224 46 H 4.293683 7.291114 6.156125 2.657921 3.062330 47 H 4.447393 8.528197 6.766046 3.934005 2.517889 48 H 3.119819 7.773020 5.643925 3.751437 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309966 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289123 4.958116 4.298251 0.000000 40 H 4.746977 4.295629 4.958571 2.481846 0.000000 41 H 8.267806 8.877840 10.191198 7.486499 5.567695 42 H 11.068919 12.228516 13.944781 11.703264 9.590511 43 H 9.643816 11.082703 13.086123 11.599303 9.274012 44 H 5.966015 7.004308 8.971505 8.267182 6.075352 45 H 4.825023 5.459909 7.269887 6.604299 4.538137 46 H 5.807176 6.867864 8.445906 6.358192 4.011404 47 H 5.388565 6.974388 8.872186 7.525542 5.128763 48 H 6.710507 8.108411 9.923114 8.076613 5.683661 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466640 5.945768 4.491577 0.000000 45 H 4.550926 7.164020 6.059299 1.779292 0.000000 46 H 3.530796 6.493098 6.136214 4.755737 4.369448 47 H 4.902370 6.922403 6.029083 4.927148 4.844580 48 H 3.520049 5.196626 4.635350 4.446888 4.747882 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722980 0.0649761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219218529 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000050 -0.000014 0.000012 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2741. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000076 -0.000004377 -0.000002145 2 9 -0.000001254 -0.000001801 -0.000000489 3 9 0.000001964 0.000004374 0.000001524 4 8 0.000000677 0.000001204 0.000000622 5 7 -0.000003212 0.000000975 0.000001509 6 7 -0.000002998 0.000002372 0.000001916 7 7 -0.000003785 0.000003111 0.000002919 8 7 0.000000639 -0.000001362 -0.000001154 9 7 0.000001100 0.000001556 0.000000277 10 6 -0.000003549 0.000003229 0.000002779 11 6 -0.000003688 0.000001624 0.000002079 12 6 -0.000001875 -0.000000533 0.000000315 13 6 -0.000000175 0.000000249 -0.000000026 14 6 0.000001082 -0.000001528 -0.000000977 15 6 0.000002903 -0.000001174 -0.000001436 16 6 0.000000715 -0.000002235 -0.000001115 17 6 -0.000000041 -0.000003766 -0.000001788 18 6 0.000000476 -0.000002287 -0.000001412 19 6 0.000001237 0.000000904 0.000000261 20 6 0.000000657 -0.000001475 -0.000000891 21 6 -0.000000093 -0.000002262 -0.000001065 22 6 0.000000026 -0.000001497 -0.000000795 23 6 0.000000839 0.000000106 -0.000000177 24 6 0.000001560 0.000000972 -0.000000063 25 6 0.000001455 0.000000163 -0.000000395 26 6 0.000000288 0.000000525 0.000000158 27 6 0.000000961 0.000002265 0.000000852 28 6 0.000001070 0.000002856 0.000001083 29 6 0.000000742 0.000001831 0.000000657 30 6 -0.000000228 0.000000264 0.000000178 31 6 -0.000000252 -0.000000445 0.000000047 32 1 -0.000004078 0.000004247 0.000003349 33 1 -0.000003519 0.000001383 0.000001636 34 1 0.000000697 0.000000892 0.000000123 35 1 0.000000301 -0.000002470 -0.000001350 36 1 -0.000000288 -0.000004868 -0.000002297 37 1 -0.000000929 -0.000003437 -0.000001414 38 1 -0.000000567 -0.000002098 -0.000000869 39 1 0.000002351 0.000002145 0.000000346 40 1 0.000002048 0.000000775 -0.000000243 41 1 0.000001483 0.000003109 0.000001003 42 1 0.000000719 0.000002356 0.000000946 43 1 -0.000000784 -0.000000520 -0.000000061 44 1 -0.000002633 -0.000001256 0.000000146 45 1 -0.000002158 -0.000000833 0.000000180 46 1 0.000003408 -0.000000173 -0.000001188 47 1 0.000003487 -0.000002304 -0.000002215 48 1 0.000003146 -0.000000788 -0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004868 RMS 0.000001852 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 0.000000086 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= 3.23D-11 DEPred=-3.13D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.28553715D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616929D-03 Quartic linear search produced a step of -0.76419. Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 -0.00000 -0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71867 0.00000 -0.00000 0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04875 0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 0.00000 -0.00000 1.91388 A4 2.10639 0.00000 -0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 -0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 -0.00000 -0.00000 -0.00000 1.95550 A9 2.00829 -0.00000 -0.00000 0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 -0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 0.00000 1.90657 A17 1.85650 -0.00000 -0.00000 -0.00000 -0.00000 1.85650 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 -0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.095880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963349 7.933991 6.651632 2 9 0 -2.033481 10.791898 2.892947 3 9 0 2.330425 9.570821 -0.073280 4 8 0 1.107540 8.410829 4.416118 5 7 0 1.139990 11.152617 5.064393 6 7 0 2.168753 10.875901 5.890111 7 7 0 2.738529 12.508534 4.434599 8 7 0 -0.478883 7.355808 6.488327 9 7 0 3.707012 4.241704 12.056726 10 6 0 3.100291 11.713509 5.476455 11 6 0 1.500073 12.121395 4.200890 12 6 0 -0.086697 10.387073 5.130333 13 6 0 -0.047049 9.169784 4.171168 14 6 0 -1.327771 8.298331 4.357733 15 6 0 -1.293604 7.068912 3.440052 16 6 0 -1.457887 7.852540 5.790802 17 6 0 -2.195275 7.250130 8.027584 18 6 0 -0.874478 7.014114 7.766718 19 6 0 2.936081 4.714013 11.333927 20 6 0 0.108859 6.431824 8.698278 21 6 0 -0.140716 6.388289 10.075655 22 6 0 0.780878 5.823547 10.942998 23 6 0 1.975858 5.299566 10.436799 24 6 0 2.241286 5.346992 9.064428 25 6 0 1.310566 5.910794 8.204374 26 6 0 0.048634 9.668732 2.734308 27 6 0 1.163733 9.371495 1.952149 28 6 0 1.248231 9.869677 0.660840 29 6 0 0.260971 10.664955 0.101226 30 6 0 -0.856146 10.968329 0.872970 31 6 0 -0.940071 10.468431 2.161396 32 1 0 4.072592 11.757348 5.945542 33 1 0 0.833758 12.504643 3.439971 34 1 0 1.010898 8.011548 5.298134 35 1 0 -2.196966 8.913805 4.110612 36 1 0 -2.752098 7.042092 8.928918 37 1 0 -1.053392 6.815276 10.477739 38 1 0 0.587731 5.792814 12.009294 39 1 0 3.170513 4.941076 8.680820 40 1 0 1.505602 5.946004 7.138825 41 1 0 1.961095 8.762101 2.357473 42 1 0 0.371481 11.034085 -0.911208 43 1 0 -1.661409 11.585884 0.492842 44 1 0 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6.239775 9.565123 5.029761 5.927386 18 C 2.540270 6.274439 8.847244 4.135907 5.337400 19 C 8.191180 11.527679 12.412888 8.053949 9.164531 20 C 3.985440 7.569791 9.577520 4.821900 6.046010 21 C 4.698977 8.635139 10.919521 6.138337 7.032196 22 C 6.073634 9.869572 11.738890 7.028577 7.942666 23 C 6.757474 10.156290 11.350379 6.832462 7.988719 24 C 6.293041 9.274040 10.067094 5.681484 7.135714 25 C 4.977015 7.951043 9.107989 4.543377 6.112715 26 C 5.237060 2.371049 3.619214 2.352039 2.970230 27 C 6.417505 3.622820 2.345904 2.645219 3.585948 28 C 7.574555 4.074608 1.341414 4.031147 4.587911 29 C 7.795014 3.615845 2.347386 4.941261 5.063943 30 C 6.858605 2.344686 3.605920 4.790697 4.646133 31 C 5.538887 1.354749 4.061481 3.675624 3.636228 32 H 8.038725 6.894531 6.636435 4.725448 3.121263 33 H 6.754528 3.384345 4.815627 4.217480 2.135532 34 H 4.199121 4.773208 5.746701 0.972994 3.152398 35 H 2.829163 2.244253 6.199508 3.356499 4.130043 36 H 2.454820 7.142156 10.642654 6.093899 6.854146 37 H 4.420243 8.619928 11.417848 6.630133 7.275147 38 H 6.774906 10.722377 12.778847 8.048635 8.790002 39 H 7.120351 9.737204 9.938538 5.872199 7.468923 40 H 4.915381 7.350869 8.113821 3.694177 5.616561 41 H 6.586025 4.512588 2.588242 2.256096 3.703538 42 H 8.827697 4.507116 2.584710 5.983616 6.025983 43 H 7.277505 2.555261 4.507296 5.756749 5.379093 44 H 4.107117 2.295193 6.117092 3.357882 2.080395 45 H 3.526753 3.831799 6.739167 2.716423 2.043911 46 H 4.207716 4.675083 5.557535 2.569201 5.122012 47 H 3.480699 4.404625 6.602542 3.911529 5.938933 48 H 4.616651 3.535916 4.887641 3.292824 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445097 6.412498 0.000000 9 N 9.187271 11.286065 7.630625 0.000000 10 C 1.319266 1.359559 5.729216 9.974765 0.000000 11 C 2.202693 1.318435 5.644418 11.343468 2.086656 12 C 2.429665 3.600909 3.344626 10.006634 3.469312 13 C 3.282587 4.356156 2.974259 10.028010 4.252065 14 C 4.606270 5.853761 2.479595 10.053843 5.702868 15 C 5.699462 6.843735 3.168290 10.355981 6.710106 16 C 4.722614 6.413071 1.300666 8.886851 5.981879 17 C 6.062981 8.056227 2.307917 7.753813 7.380585 18 C 5.262727 7.371939 1.381134 6.861522 6.567221 19 C 8.257892 10.411259 6.490062 1.157518 9.128520 20 C 5.646129 7.875312 2.466388 5.387254 6.872045 21 C 6.556759 8.807325 3.730868 4.830888 7.746918 22 C 7.279020 9.533138 4.876363 3.507831 8.363875 23 C 7.197575 9.411552 5.083731 2.596176 8.185843 24 C 6.375765 8.542263 4.250995 3.510536 7.358259 25 C 5.544779 7.731782 2.869670 4.834194 6.657037 26 C 3.988891 4.265091 4.440783 11.390516 4.584004 27 C 4.333688 4.299251 5.228584 11.614022 4.653603 28 C 5.404177 4.840022 6.577391 12.945498 5.479050 29 C 6.098797 5.321203 7.231383 14.002405 6.168816 30 C 5.859204 5.289530 6.687666 13.825568 6.115617 31 C 4.871769 4.781377 5.350089 12.581140 5.372556 32 H 2.098720 2.151035 6.354848 9.693562 1.080432 33 H 3.230820 2.148826 6.125847 12.279260 3.148068 34 H 3.145724 4.894210 2.016433 8.195079 4.254630 35 H 5.106461 6.114422 3.321550 10.946516 6.145307 36 H 6.938819 8.957002 3.349986 7.703601 8.245731 37 H 6.922226 9.127508 4.066650 5.637191 8.139939 38 H 8.110598 10.349050 5.836239 3.483978 9.167637 39 H 6.634283 8.688119 4.894491 3.489083 7.492578 40 H 5.128638 7.204148 2.519697 5.651248 6.210524 41 H 4.121990 4.353690 4.999511 10.842404 4.442592 42 H 7.036559 6.029475 8.306983 15.014311 6.979274 43 H 6.656180 5.978979 7.432211 14.713272 6.893945 44 H 3.259954 3.978601 4.038744 10.910543 4.128326 45 H 2.506884 4.192598 2.724882 9.139340 3.744308 46 H 5.565096 6.844478 2.972854 9.620353 6.558375 47 H 6.612044 7.847642 3.467788 10.532212 7.686542 48 H 6.028849 6.828320 4.173126 11.315532 6.889984 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332639 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823323 3.914571 2.549920 1.534528 0.000000 16 C 5.431434 2.956389 2.519684 1.506435 2.483362 17 C 7.213072 4.762413 4.813719 3.913962 4.678814 18 C 6.666179 4.352927 4.273117 3.670949 4.347264 19 C 10.383238 8.933386 8.947518 8.927208 9.260078 20 C 7.384659 5.330335 5.292963 4.938429 5.479209 21 C 8.370995 6.359985 6.527516 6.144265 6.769315 22 C 9.253980 7.440802 7.598714 7.344159 7.883439 23 C 9.254744 7.635146 7.637334 7.540663 7.923032 24 C 8.372332 6.804339 6.617719 6.603146 6.862511 25 C 7.391573 5.607062 5.360119 5.240019 5.551729 26 C 3.205167 2.505047 1.524031 2.531403 3.009775 27 C 3.568181 3.563121 2.535887 3.625756 3.681609 28 C 4.203048 4.693197 3.806574 4.771995 4.693531 29 C 4.523697 5.048763 4.346820 5.122780 5.147426 30 C 4.237498 4.365209 3.842853 4.415303 4.689002 31 C 3.584150 3.090218 2.554047 3.111839 3.649202 32 H 3.129567 4.454426 5.178353 6.606804 7.553474 33 H 1.081597 2.861584 3.525870 4.817422 5.837195 34 H 4.281831 2.622211 1.931532 2.536921 3.106728 35 H 4.895394 2.768318 2.165950 1.093334 2.160867 36 H 8.138460 5.720359 5.872014 4.950007 5.679399 37 H 8.606621 6.502845 6.806561 6.303111 7.046351 38 H 10.092298 8.299529 8.558218 8.276059 8.865650 39 H 8.626535 7.271468 6.969335 7.084828 7.205669 40 H 6.838636 5.127626 4.648705 4.614749 4.772566 41 H 3.859480 3.810871 2.736482 3.877211 3.825171 42 H 5.346916 6.093338 5.429671 6.175237 6.117889 43 H 4.902180 5.042141 4.687621 5.084949 5.405957 44 H 2.748663 1.091606 2.187455 2.818664 4.240890 45 H 3.314489 1.091668 2.179275 2.761070 4.184078 46 H 5.981087 4.192752 2.765395 2.163005 1.091741 47 H 6.787352 4.713556 3.502545 2.171211 1.092239 48 H 5.787572 4.240501 2.809417 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026314 2.502250 3.721979 1.400483 22 C 5.972772 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937616 3.764483 2.456426 2.420365 25 C 4.154520 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237270 5.764051 10.336346 6.786026 27 C 4.890334 7.259066 6.597026 10.623141 7.434022 28 C 6.140719 8.543341 7.946926 11.972656 8.815748 29 C 6.575366 8.973368 8.566076 12.990131 9.583937 30 C 5.852803 8.173541 7.947321 12.764368 9.096514 31 C 4.503733 6.807728 6.584546 11.501009 7.754049 32 H 6.771829 7.996004 7.091435 8.940633 7.186790 33 H 5.693866 7.604679 7.196160 11.288411 8.065631 34 H 2.522480 4.278926 3.262426 7.142189 3.856188 35 H 2.120274 4.255642 4.327229 9.806259 5.702959 36 H 3.489925 1.079692 2.208382 6.599955 2.934399 37 H 4.817355 2.737929 2.724185 4.589582 2.159709 38 H 6.862701 5.071776 4.650708 2.671082 3.405947 39 H 6.184732 5.877936 4.636272 2.673106 3.405342 40 H 3.772838 4.023323 2.683260 4.600322 2.149140 41 H 4.929958 7.191080 6.352626 9.895167 7.004768 42 H 7.641057 10.040347 9.644635 14.016555 10.657955 43 H 6.484417 8.709542 8.627260 13.634099 9.850248 44 H 3.351606 5.078098 4.946082 9.820959 6.065563 45 H 2.564224 3.917458 3.498394 8.054270 4.423317 46 H 2.756046 4.794574 4.179189 8.561119 5.074718 47 H 2.696662 4.495620 4.398070 9.428311 5.583287 48 H 3.437404 5.712067 5.401928 10.235698 6.524955 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094186 9.062681 7.972175 6.755456 27 C 8.751712 9.673153 9.446134 8.242709 7.147610 28 C 10.133508 11.059492 10.815949 9.594849 8.519480 29 C 10.860041 11.885015 11.770825 10.608552 9.453291 30 C 10.304273 11.426028 11.472662 10.406417 9.166395 31 C 8.939912 10.082319 10.183423 9.165262 7.896518 32 H 7.977256 8.427334 8.140678 7.360286 6.849329 33 H 9.076987 10.046654 10.108073 9.211277 8.148971 34 H 5.175510 6.058445 5.889981 4.774797 3.598499 35 H 6.796186 8.068380 8.396180 7.547220 6.170879 36 H 2.926052 4.245385 5.259627 5.274999 4.279023 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083824 41 H 8.344036 9.150915 8.790044 7.531581 6.537537 42 H 11.939721 12.955289 12.815460 11.634110 10.498753 43 H 11.007172 12.180930 12.313806 11.297208 10.025319 44 H 7.008904 8.169817 8.492923 7.736967 6.502696 45 H 5.355579 6.449328 6.740500 6.029400 4.845708 46 H 6.432135 7.417507 7.287125 6.130113 4.898572 47 H 6.784379 7.936855 8.077435 7.109357 5.797415 48 H 7.829520 8.930542 8.921491 7.809973 6.527734 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555770 5.486433 6.282387 7.062422 7.116601 33 H 3.026016 3.484124 3.852065 3.854836 3.435918 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739863 4.020291 4.968300 5.018283 4.062166 36 H 7.288109 8.332776 9.610358 10.006592 9.160146 37 H 8.325707 9.172545 10.535575 11.145385 10.466057 38 H 10.066714 10.690412 12.076609 12.870378 12.364807 39 H 8.213273 8.302457 9.607619 10.716233 10.653839 40 H 5.948212 6.225148 7.577977 8.564193 8.370337 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734895 3.973920 4.898682 4.949040 4.018685 45 H 3.456499 4.470859 5.687000 6.109059 5.412055 46 H 3.350402 3.701924 4.812327 5.528519 5.299712 47 H 4.010668 4.736853 5.666149 6.000052 5.444450 48 H 2.669736 3.181393 3.947195 4.292496 3.923325 31 32 33 34 35 31 C 0.000000 32 H 6.411541 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.880997 4.865393 0.000000 35 H 2.792148 7.124610 4.746490 3.537608 0.000000 36 H 7.798884 8.815360 8.533836 5.318137 5.198803 37 H 9.084049 8.440415 9.244480 5.702690 6.800874 38 H 11.008028 9.191791 10.887722 7.081068 8.937802 39 H 9.484273 7.399801 9.493917 5.053147 8.091922 40 H 7.156008 6.464138 7.559671 2.810577 5.629114 41 H 3.371465 5.128758 4.055775 3.180203 4.515085 42 H 3.388367 7.825366 4.616168 6.935453 6.025876 43 H 2.133800 7.914551 3.969326 6.558044 4.529359 44 H 2.787700 5.163010 2.714194 3.617899 2.592951 45 H 4.094692 4.590170 3.807011 2.510076 3.091218 46 H 4.293689 7.291106 6.156108 2.657902 3.062331 47 H 4.447394 8.528191 6.766042 3.933990 2.517887 48 H 3.119824 7.773022 5.643915 3.751420 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309956 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289129 4.958116 4.298251 0.000000 40 H 4.746983 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877836 10.191194 7.486496 5.567692 42 H 11.068913 12.228521 13.944786 11.703262 9.590507 43 H 9.643808 11.082715 13.086137 11.599307 9.274012 44 H 5.965997 7.004333 8.971539 8.267217 6.075377 45 H 4.824986 5.459922 7.269915 6.604343 4.538170 46 H 5.807186 6.867846 8.445877 6.358146 4.011363 47 H 5.388589 6.974382 8.872167 7.525500 5.128727 48 H 6.710520 8.108405 9.923097 8.076574 5.683628 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466638 5.945763 4.491571 0.000000 45 H 4.550932 7.164021 6.059296 1.779292 0.000000 46 H 3.530795 6.493104 6.136222 4.755742 4.369444 47 H 4.902364 6.922401 6.029086 4.927154 4.844574 48 H 3.520038 5.196626 4.635357 4.446892 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1220959316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000014 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000046 0.000012 -0.000008 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2067 1015. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000011 -0.000004360 -0.000002173 2 9 -0.000001193 -0.000001854 -0.000000546 3 9 0.000001975 0.000004367 0.000001526 4 8 0.000000623 0.000001178 0.000000459 5 7 -0.000002744 0.000000981 0.000001473 6 7 -0.000003128 0.000002019 0.000001675 7 7 -0.000003967 0.000003337 0.000002791 8 7 0.000000678 -0.000001135 -0.000000991 9 7 0.000001189 0.000001529 0.000000359 10 6 -0.000003748 0.000003167 0.000002889 11 6 -0.000003696 0.000001773 0.000002110 12 6 -0.000001971 -0.000000284 0.000000504 13 6 0.000000025 0.000000028 -0.000000017 14 6 0.000000862 -0.000001569 -0.000001055 15 6 0.000002843 -0.000001199 -0.000001491 16 6 0.000000699 -0.000002291 -0.000001224 17 6 -0.000000052 -0.000003908 -0.000001902 18 6 0.000000504 -0.000002266 -0.000001289 19 6 0.000001127 0.000000931 0.000000182 20 6 0.000000619 -0.000001456 -0.000000903 21 6 -0.000000135 -0.000002211 -0.000001020 22 6 -0.000000015 -0.000001438 -0.000000706 23 6 0.000000896 0.000000105 -0.000000244 24 6 0.000001617 0.000000910 -0.000000097 25 6 0.000001481 0.000000123 -0.000000405 26 6 0.000000315 0.000000658 0.000000221 27 6 0.000000932 0.000002295 0.000000864 28 6 0.000001231 0.000002788 0.000001067 29 6 0.000000586 0.000001863 0.000000701 30 6 -0.000000260 0.000000280 0.000000210 31 6 -0.000000267 -0.000000408 0.000000058 32 1 -0.000004051 0.000004235 0.000003336 33 1 -0.000003499 0.000001335 0.000001725 34 1 0.000000771 0.000000936 0.000000178 35 1 0.000000358 -0.000002451 -0.000001309 36 1 -0.000000284 -0.000004911 -0.000002305 37 1 -0.000000885 -0.000003437 -0.000001415 38 1 -0.000000564 -0.000002074 -0.000000848 39 1 0.000002336 0.000002127 0.000000337 40 1 0.000002039 0.000000741 -0.000000241 41 1 0.000001500 0.000003067 0.000001015 42 1 0.000000737 0.000002369 0.000000914 43 1 -0.000000748 -0.000000523 -0.000000055 44 1 -0.000002607 -0.000001333 0.000000187 45 1 -0.000002171 -0.000000783 0.000000191 46 1 0.000003419 -0.000000185 -0.000001191 47 1 0.000003515 -0.000002280 -0.000002210 48 1 0.000003118 -0.000000785 -0.000001333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004911 RMS 0.000001851 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 0.000000047 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -2.86D-11 DEPred=-3.10D-11 R= 9.25D-01 Trust test= 9.25D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-4.54397322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85650 -0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.661140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963352 7.933976 6.651629 2 9 0 -2.033479 10.791893 2.892946 3 9 0 2.330438 9.570829 -0.073271 4 8 0 1.107542 8.410823 4.416119 5 7 0 1.139989 11.152621 5.064387 6 7 0 2.168767 10.875900 5.890085 7 7 0 2.738507 12.508563 4.434591 8 7 0 -0.478881 7.355810 6.488330 9 7 0 3.707005 4.241693 12.056729 10 6 0 3.100291 11.713523 5.476429 11 6 0 1.500051 12.121417 4.200896 12 6 0 -0.086693 10.387070 5.130335 13 6 0 -0.047046 9.169781 4.171170 14 6 0 -1.327769 8.298330 4.357734 15 6 0 -1.293606 7.068913 3.440051 16 6 0 -1.457886 7.852537 5.790802 17 6 0 -2.195278 7.250117 8.027581 18 6 0 -0.874478 7.014111 7.766718 19 6 0 2.936076 4.714005 11.333930 20 6 0 0.108859 6.431822 8.698280 21 6 0 -0.140707 6.388308 10.075659 22 6 0 0.780886 5.823565 10.943003 23 6 0 1.975855 5.299561 10.436802 24 6 0 2.241273 5.346965 9.064428 25 6 0 1.310555 5.910770 8.204373 26 6 0 0.048639 9.668731 2.734311 27 6 0 1.163741 9.371498 1.952155 28 6 0 1.248241 9.869681 0.660846 29 6 0 0.260980 10.664956 0.101229 30 6 0 -0.856141 10.968326 0.872971 31 6 0 -0.940066 10.468428 2.161397 32 1 0 4.072600 11.757364 5.945502 33 1 0 0.833721 12.504672 3.439993 34 1 0 1.010903 8.011548 5.298138 35 1 0 -2.196964 8.913807 4.110616 36 1 0 -2.752101 7.042073 8.928913 37 1 0 -1.053374 6.815314 10.477743 38 1 0 0.587746 5.792849 12.009301 39 1 0 3.170492 4.941031 8.680818 40 1 0 1.505583 5.945963 7.138822 41 1 0 1.961104 8.762107 2.357481 42 1 0 0.371491 11.034085 -0.911204 43 1 0 -1.661405 11.585879 0.492841 44 1 0 -0.929915 11.037459 4.890389 45 1 0 -0.180539 10.044657 6.162655 46 1 0 -0.400359 6.477143 3.649371 47 1 0 -2.176672 6.447446 3.604243 48 1 0 -1.273983 7.375092 2.391689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812488 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668732 4.225584 4.795384 0.000000 5 N 5.451276 3.862147 5.505885 2.817580 0.000000 6 N 5.964352 5.162244 6.106633 3.061924 1.347863 7 N 7.638932 5.300516 5.396075 4.410426 2.188717 8 N 2.556078 5.210588 7.473499 2.814933 4.366249 9 N 9.345679 12.642515 13.320343 9.083930 10.160873 10 C 7.241121 5.820600 5.998582 4.000392 2.080186 11 C 6.592625 3.995522 5.046142 3.737498 1.346784 12 C 4.075189 2.993287 5.795368 2.416992 1.447469 13 C 4.023025 2.865488 4.881449 1.403242 2.477608 14 C 2.840745 2.976825 5.885197 2.438607 3.838771 15 C 3.721642 3.835011 5.633534 2.918723 5.023696 16 C 1.736111 4.167576 7.189665 2.963589 4.262299 17 C 1.717803 6.239778 9.565125 5.029763 5.927399 18 C 2.540270 6.274439 8.847244 4.135907 5.337409 19 C 8.191179 11.527680 12.412887 8.053950 9.164544 20 C 3.985440 7.569791 9.577520 4.821900 6.046020 21 C 4.698978 8.635132 10.919514 6.138330 7.032191 22 C 6.073635 9.869566 11.738883 7.028572 7.942664 23 C 6.757473 10.156290 11.350379 6.832463 7.988731 24 C 6.293039 9.274046 10.067101 5.681492 7.135741 25 C 4.977013 7.951049 9.107996 4.543386 6.112742 26 C 5.237064 2.371049 3.619214 2.352038 2.970224 27 C 6.417508 3.622820 2.345904 2.645217 3.585939 28 C 7.574558 4.074608 1.341414 4.031145 4.587900 29 C 7.795017 3.615845 2.347386 4.941260 5.063932 30 C 6.858608 2.344686 3.605920 4.790696 4.646124 31 C 5.538890 1.354749 4.061480 3.675623 3.636221 32 H 8.038751 6.894521 6.636391 4.725454 3.121263 33 H 6.754526 3.384332 4.815664 4.217511 2.135532 34 H 4.199126 4.773209 5.746700 0.972994 3.152402 35 H 2.829163 2.244249 6.199512 3.356498 4.130039 36 H 2.454820 7.142161 10.642656 6.093901 6.854162 37 H 4.420246 8.619915 11.417835 6.630121 7.275129 38 H 6.774908 10.722368 12.778836 8.048626 8.789991 39 H 7.120349 9.737215 9.938551 5.872213 7.468960 40 H 4.915377 7.350881 8.113835 3.694196 5.616603 41 H 6.586028 4.512588 2.588241 2.256094 3.703530 42 H 8.827700 4.507116 2.584710 5.983615 6.025972 43 H 7.277508 2.555261 4.507296 5.756748 5.379085 44 H 4.107120 2.295198 6.117093 3.357882 2.080394 45 H 3.526770 3.831807 6.739161 2.716423 2.043911 46 H 4.207713 4.675075 5.557536 2.569200 5.122015 47 H 3.480689 4.404619 6.602550 3.911528 5.938934 48 H 4.616644 3.535905 4.887651 3.292828 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445106 6.412511 0.000000 9 N 9.187294 11.286103 7.630625 0.000000 10 C 1.319266 1.359560 5.729231 9.974803 0.000000 11 C 2.202693 1.318435 5.644426 11.343493 2.086656 12 C 2.429665 3.600909 3.344622 10.006635 3.469312 13 C 3.282581 4.356163 2.974257 10.028010 4.252065 14 C 4.606271 5.853765 2.479595 10.053844 5.702871 15 C 5.699460 6.843744 3.168295 10.355985 6.710110 16 C 4.722626 6.413081 1.300666 8.886851 5.981892 17 C 6.063008 8.056243 2.307917 7.753811 7.380611 18 C 5.262747 7.371956 1.381134 6.861521 6.567244 19 C 8.257915 10.411294 6.490062 1.157518 9.128556 20 C 5.646150 7.875333 2.466389 5.387253 6.872071 21 C 6.556766 8.807329 3.730865 4.830889 7.746929 22 C 7.279030 9.533147 4.876361 3.507831 8.363891 23 C 7.197597 9.411582 5.083731 2.596176 8.185876 24 C 6.375800 8.542313 4.250997 3.510536 7.358309 25 C 5.544815 7.731829 2.869674 4.834194 6.657085 26 C 3.988873 4.265089 4.440781 11.390516 4.583990 27 C 4.333659 4.299251 5.228584 11.614022 4.653582 28 C 5.404145 4.840014 6.577390 12.945498 5.479022 29 C 6.098771 5.321189 7.231383 14.002406 6.168789 30 C 5.859185 5.289514 6.687664 13.825568 6.115595 31 C 4.871754 4.781366 5.350087 12.581140 5.372540 32 H 2.098721 2.151035 6.354866 9.693610 1.080432 33 H 3.230820 2.148826 6.125852 12.279280 3.148068 34 H 3.145721 4.894228 2.016435 8.195080 4.254638 35 H 5.106459 6.114418 3.321549 10.946516 6.145305 36 H 6.938851 8.957021 3.349986 7.703598 8.245762 37 H 6.922222 9.127493 4.066645 5.637191 8.139934 38 H 8.110600 10.349048 5.836237 3.483979 9.167643 39 H 6.634328 8.688187 4.894495 3.489082 7.492642 40 H 5.128687 7.204212 2.519703 5.651248 6.210587 41 H 4.121958 4.353697 4.999511 10.842404 4.442572 42 H 7.036531 6.029460 8.306982 15.014312 6.979244 43 H 6.656165 5.978960 7.432209 14.713273 6.893924 44 H 3.259957 3.978595 4.038736 10.910540 4.128325 45 H 2.506890 4.192597 2.724880 9.139338 3.744312 46 H 5.565094 6.844492 2.972862 9.620361 6.558382 47 H 6.612044 7.847650 3.467791 10.532214 7.686546 48 H 6.028844 6.828327 4.173131 11.315539 6.889984 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332649 1.550278 0.000000 14 C 4.757852 2.549513 1.560284 0.000000 15 C 5.823332 3.914571 2.549920 1.534528 0.000000 16 C 5.431439 2.956391 2.519685 1.506435 2.483362 17 C 7.213081 4.762419 4.813722 3.913962 4.678812 18 C 6.666188 4.352927 4.273117 3.670949 4.347266 19 C 10.383261 8.933386 8.947518 8.927209 9.260083 20 C 7.384672 5.330334 5.292962 4.938430 5.479212 21 C 8.370990 6.359972 6.527508 6.144263 6.769321 22 C 9.253980 7.440791 7.598707 7.344157 7.883445 23 C 9.254763 7.635145 7.637334 7.540664 7.923037 24 C 8.372369 6.804349 6.617726 6.603149 6.862514 25 C 7.391609 5.607074 5.360127 5.240022 5.551732 26 C 3.205173 2.505046 1.524031 2.531403 3.009775 27 C 3.568192 3.563117 2.535887 3.625759 3.681614 28 C 4.203055 4.693194 3.806573 4.771997 4.693534 29 C 4.523698 5.048763 4.346820 5.122780 5.147425 30 C 4.237492 4.365210 3.842853 4.415302 4.688997 31 C 3.584145 3.090220 2.554047 3.111838 3.649198 32 H 3.129567 4.454426 5.178350 6.606807 7.553477 33 H 1.081597 2.861583 3.525885 4.817427 5.837207 34 H 4.281848 2.622209 1.931532 2.536926 3.106737 35 H 4.895389 2.768316 2.165950 1.093334 2.160867 36 H 8.138470 5.720367 5.872017 4.950008 5.679396 37 H 8.606598 6.502821 6.806547 6.303106 7.046357 38 H 10.092287 8.299512 8.558208 8.276056 8.865657 39 H 8.626588 7.271487 6.969347 7.084833 7.205671 40 H 6.838689 5.127650 4.648722 4.614755 4.772566 41 H 3.859497 3.810866 2.736482 3.877214 3.825180 42 H 5.346915 6.093338 5.429672 6.175237 6.117888 43 H 4.902170 5.042143 4.687621 5.084947 5.405950 44 H 2.748654 1.091606 2.187454 2.818658 4.240885 45 H 3.314486 1.091668 2.179275 2.761074 4.184082 46 H 5.981101 4.192752 2.765394 2.163005 1.091741 47 H 6.787358 4.713556 3.502545 2.171211 1.092239 48 H 5.787581 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715816 3.026317 2.502250 3.721980 1.400482 22 C 5.972771 4.403667 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538799 4.937613 3.764482 2.456426 2.420365 25 C 4.154522 3.757123 2.486618 3.724069 1.399826 26 C 3.861388 6.237272 5.764050 10.336346 6.786025 27 C 4.890336 7.259068 6.597027 10.623141 7.434022 28 C 6.140720 8.543343 7.946926 11.972656 8.815748 29 C 6.575366 8.973370 8.566076 12.990132 9.583937 30 C 5.852803 8.173544 7.947321 12.764369 9.096514 31 C 4.503732 6.807731 6.584545 11.501010 7.754049 32 H 6.771844 7.996037 7.091463 8.940679 7.186823 33 H 5.693868 7.604679 7.196163 11.288429 8.065638 34 H 2.522484 4.278930 3.262428 7.142190 3.856188 35 H 2.120273 4.255642 4.327228 9.806259 5.702958 36 H 3.489926 1.079692 2.208382 6.599952 2.934398 37 H 4.817352 2.737936 2.724184 4.589582 2.159709 38 H 6.862700 5.071779 4.650708 2.671082 3.405947 39 H 6.184734 5.877931 4.636272 2.673106 3.405342 40 H 3.772841 4.023317 2.683259 4.600322 2.149140 41 H 4.929960 7.191082 6.352627 9.895167 7.004768 42 H 7.641058 10.040349 9.644635 14.016556 10.657954 43 H 6.484416 8.709544 8.627260 13.634100 9.850247 44 H 3.351601 5.078097 4.946077 9.820956 6.065557 45 H 2.564231 3.917470 3.498396 8.054267 4.423315 46 H 2.756048 4.794575 4.179195 8.561128 5.074725 47 H 2.696660 4.495615 4.398070 9.428313 5.583289 48 H 3.437404 5.712065 5.401930 10.235705 6.524960 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043160 9.094180 9.062680 7.972182 6.755463 27 C 8.751705 9.673146 9.446134 8.242716 7.147617 28 C 10.133501 11.059485 10.815948 9.594856 8.519487 29 C 10.860033 11.885008 11.770825 10.608559 9.453298 30 C 10.304265 11.426021 11.472662 10.406423 9.166401 31 C 8.939905 10.082312 10.183423 9.165268 7.896525 32 H 7.977275 8.427358 8.140721 7.360344 6.849383 33 H 9.076975 10.046648 10.108088 9.211310 8.149002 34 H 5.175503 6.058439 5.889981 4.774804 3.598509 35 H 6.796181 8.068376 8.396179 7.547222 6.170881 36 H 2.926058 4.245388 5.259624 5.274992 4.279017 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344028 9.150908 8.790044 7.531588 6.537544 42 H 11.939714 12.955283 12.815460 11.634116 10.498760 43 H 11.007164 12.180924 12.313806 11.297214 10.025325 44 H 7.008885 8.169801 8.492919 7.736973 6.502702 45 H 5.355564 6.449315 6.740497 6.029408 4.845719 46 H 6.432145 7.417518 7.287133 6.130119 4.898577 47 H 6.784385 7.936862 8.077437 7.109354 5.797411 48 H 7.829525 8.930548 8.921497 7.809978 6.527739 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720080 2.392786 1.384552 32 H 5.555753 5.486404 6.282350 7.062388 7.116574 33 H 3.026037 3.484158 3.852098 3.854858 3.435927 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739865 4.020295 4.968303 5.018285 4.062167 36 H 7.288112 8.332779 9.610361 10.006595 9.160149 37 H 8.325693 9.172532 10.535561 11.145372 10.466043 38 H 10.066704 10.690401 12.076598 12.870368 12.364797 39 H 8.213285 8.302469 9.607632 10.716246 10.653851 40 H 5.948227 6.225164 7.577992 8.564207 8.370350 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734896 3.973920 4.898683 4.949044 4.018690 45 H 3.456499 4.470855 5.686997 6.109059 5.412057 46 H 3.350398 3.701924 4.812325 5.528513 5.299704 47 H 4.010670 4.736859 5.666154 6.000053 5.444447 48 H 2.669738 3.181403 3.947202 4.292496 3.923319 31 32 33 34 35 31 C 0.000000 32 H 6.411522 0.000000 33 H 2.987879 4.162497 0.000000 34 H 4.436404 4.881003 4.865414 0.000000 35 H 2.792148 7.124609 4.746482 3.537611 0.000000 36 H 7.798888 8.815399 8.533836 5.318141 5.198803 37 H 9.084035 8.440419 9.244450 5.702678 6.800867 38 H 11.008018 9.191806 10.887704 7.081059 8.937797 39 H 9.484285 7.399875 9.493967 5.053160 8.091927 40 H 7.156022 6.464206 7.559722 2.810600 5.629119 41 H 3.371464 5.128730 4.055813 3.180201 4.515089 42 H 3.388367 7.825328 4.616189 6.935453 6.025879 43 H 2.133800 7.914526 3.969324 6.558044 4.529358 44 H 2.787705 5.163010 2.714180 3.617895 2.592944 45 H 4.094695 4.590176 3.807005 2.510071 3.091222 46 H 4.293682 7.291111 6.156127 2.657911 3.062330 47 H 4.447392 8.528195 6.766050 3.933997 2.517888 48 H 3.119818 7.773019 5.643930 3.751430 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309972 0.000000 38 H 4.712105 2.466653 0.000000 39 H 6.289120 4.958116 4.298251 0.000000 40 H 4.746973 4.295629 4.958571 2.481846 0.000000 41 H 8.267802 8.877823 10.191184 7.486510 5.567709 42 H 11.068916 12.228508 13.944776 11.703274 9.590520 43 H 9.643811 11.082701 13.086127 11.599319 9.274024 44 H 5.966000 7.004304 8.971517 8.267231 6.075395 45 H 4.825000 5.459897 7.269896 6.604358 4.538193 46 H 5.807185 6.867857 8.445889 6.358150 4.011363 47 H 5.388582 6.974391 8.872176 7.525494 5.128717 48 H 6.710517 8.108409 9.923103 8.076580 5.683631 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945768 4.491578 0.000000 45 H 4.550926 7.164021 6.059300 1.779292 0.000000 46 H 3.530800 6.493098 6.136212 4.755737 4.369448 47 H 4.902373 6.922402 6.029081 4.927149 4.844579 48 H 3.520052 5.196626 4.635347 4.446888 4.747882 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215713749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000027 0.000001 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1010. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2727. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1630 132. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000073 -0.000004253 -0.000002087 2 9 -0.000001170 -0.000001845 -0.000000487 3 9 0.000001922 0.000004355 0.000001568 4 8 0.000000796 0.000001345 0.000000525 5 7 -0.000002892 0.000001038 0.000001451 6 7 -0.000003056 0.000002276 0.000002251 7 7 -0.000004110 0.000003182 0.000002859 8 7 0.000000799 -0.000001432 -0.000000940 9 7 0.000001237 0.000001557 0.000000423 10 6 -0.000003779 0.000003106 0.000002640 11 6 -0.000003257 0.000001816 0.000001739 12 6 -0.000002029 -0.000000410 0.000000415 13 6 0.000000044 -0.000000078 -0.000000011 14 6 0.000000810 -0.000001516 -0.000001037 15 6 0.000002880 -0.000001192 -0.000001519 16 6 0.000000718 -0.000002179 -0.000001217 17 6 0.000000047 -0.000003891 -0.000001913 18 6 0.000000439 -0.000002224 -0.000001338 19 6 0.000000832 0.000001069 -0.000000150 20 6 0.000000547 -0.000001451 -0.000000925 21 6 -0.000000145 -0.000002267 -0.000000913 22 6 0.000000085 -0.000001606 -0.000000783 23 6 0.000001008 0.000000054 -0.000000148 24 6 0.000001686 0.000000964 0.000000133 25 6 0.000001567 0.000000108 -0.000000391 26 6 0.000000182 0.000000654 0.000000274 27 6 0.000001034 0.000002258 0.000000759 28 6 0.000001263 0.000002829 0.000000926 29 6 0.000000563 0.000001864 0.000000785 30 6 -0.000000230 0.000000292 0.000000155 31 6 -0.000000393 -0.000000284 -0.000000057 32 1 -0.000004122 0.000004223 0.000003354 33 1 -0.000003516 0.000001291 0.000001694 34 1 0.000000667 0.000000826 0.000000223 35 1 0.000000324 -0.000002475 -0.000001321 36 1 -0.000000278 -0.000004862 -0.000002302 37 1 -0.000000945 -0.000003488 -0.000001435 38 1 -0.000000629 -0.000002114 -0.000000900 39 1 0.000002330 0.000002230 0.000000319 40 1 0.000002087 0.000000820 -0.000000268 41 1 0.000001520 0.000003028 0.000001021 42 1 0.000000733 0.000002360 0.000000937 43 1 -0.000000713 -0.000000539 -0.000000036 44 1 -0.000002663 -0.000001263 0.000000184 45 1 -0.000002207 -0.000000939 0.000000245 46 1 0.000003450 -0.000000216 -0.000001148 47 1 0.000003519 -0.000002257 -0.000002210 48 1 0.000003117 -0.000000765 -0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004862 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000097 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= 4.55D-12 DEPred=-1.66D-11 R=-2.74D-01 Trust test=-2.74D-01 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.40270461D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616926D-03 Quartic linear search produced a step of -0.48180. Iteration 1 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 -0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 -0.00000 0.00000 -0.00000 3.24618 R3 2.56010 0.00000 -0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 -0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 -0.00000 0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 -0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 -0.00000 0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 -0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 -0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 0.00000 -0.00000 1.92699 A13 2.14270 0.00000 -0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85650 0.00000 -0.00000 -0.00000 -0.00000 1.85650 A18 1.93007 -0.00000 0.00000 -0.00000 0.00000 1.93007 A19 1.91876 0.00000 -0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 0.00000 1.90534 A21 1.91530 0.00000 -0.00000 0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 -0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 -0.00000 -0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 -0.00000 0.00000 0.00000 1.93659 A28 1.92829 0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 -0.00000 0.00000 0.00000 1.92619 A35 1.92814 -0.00000 -0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 -0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 -0.00000 -0.00000 0.00000 0.00000 2.16297 A42 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 -0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 0.00000 -0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 -0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 -0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 -0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 -0.00000 0.00000 2.10562 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 -0.00000 0.00000 -0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 -0.00000 -0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 -0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 -0.00000 0.00000 -0.00000 0.00000 2.09327 A59 2.09930 0.00000 -0.00000 0.00000 0.00000 2.09930 A60 2.08849 -0.00000 -0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 -0.00000 -0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 0.00000 -0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 -0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 A69 2.08818 -0.00000 -0.00000 0.00000 0.00000 2.08818 A70 2.09347 0.00000 -0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 0.00000 0.00000 -0.00000 0.00000 2.10149 A72 2.07004 -0.00000 -0.00000 0.00000 0.00000 2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 -0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 -0.00000 -0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 -0.00000 -0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 -0.00000 -0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 0.00000 -0.00000 0.00000 0.00000 2.12511 A80 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A81 2.07971 -0.00000 -0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A83 2.14873 0.00000 -0.00000 0.00000 0.00000 2.14873 A84 3.14028 -0.00000 -0.00000 0.00000 -0.00000 3.14028 A85 3.14339 -0.00000 -0.00000 0.00000 0.00000 3.14339 D1 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D2 3.12150 -0.00000 0.00000 -0.00001 -0.00001 3.12150 D3 0.00742 0.00000 0.00000 0.00000 0.00000 0.00743 D4 -3.11002 0.00000 -0.00000 0.00000 -0.00000 -3.11002 D5 1.18027 0.00000 0.00000 -0.00000 -0.00000 1.18027 D6 -0.94346 -0.00000 0.00001 -0.00000 0.00000 -0.94346 D7 -3.03979 -0.00000 0.00001 -0.00001 -0.00000 -3.03979 D8 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D9 3.08010 -0.00000 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0.00000 -0.00000 -3.13019 D82 0.00449 0.00000 -0.00000 0.00000 0.00000 0.00449 D83 0.00927 -0.00000 -0.00000 -0.00000 -0.00000 0.00927 D84 -3.13925 0.00000 0.00000 0.00000 0.00000 -3.13925 D85 0.00698 0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13873 0.00000 0.00000 0.00000 0.00000 3.13873 D87 -3.11452 0.00000 -0.00000 -0.00000 -0.00000 -3.11452 D88 0.01723 -0.00000 -0.00000 -0.00000 -0.00000 0.01723 D89 3.14015 -0.00000 -0.00000 -0.00000 -0.00000 3.14015 D90 0.00214 -0.00000 -0.00000 -0.00000 -0.00000 0.00214 D91 0.00833 -0.00000 -0.00000 -0.00000 -0.00000 0.00833 D92 -3.12969 -0.00000 -0.00000 -0.00000 -0.00000 -3.12969 D93 3.13972 -0.00000 0.00000 -0.00000 -0.00000 3.13972 D94 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D95 -0.00546 -0.00000 0.00000 -0.00000 -0.00000 -0.00546 D96 3.13890 -0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13493 -0.00000 -0.00000 0.00000 0.00000 -3.13493 D99 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D100 0.00387 -0.00000 0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 -0.00000 0.00000 -0.00000 0.00000 -3.10764 D102 0.02451 0.00000 0.00000 -0.00000 0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 -0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 -0.00000 0.00000 3.13154 D105 -0.02332 0.00000 -0.00000 0.00000 -0.00000 -0.02332 D106 3.10530 0.00000 -0.00000 0.00000 -0.00000 3.10530 D107 -3.12983 0.00000 -0.00000 0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00164 D116 3.13847 -0.00000 -0.00000 0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 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 0.000016 0.000004 NO Predicted change in Energy=-4.097076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963357 7.933969 6.651630 2 9 0 -2.033478 10.791896 2.892944 3 9 0 2.330434 9.570814 -0.073272 4 8 0 1.107538 8.410826 4.416124 5 7 0 1.139993 11.152622 5.064387 6 7 0 2.168760 10.875906 5.890101 7 7 0 2.738526 12.508546 4.434592 8 7 0 -0.478882 7.355819 6.488333 9 7 0 3.707013 4.241699 12.056724 10 6 0 3.100294 11.713518 5.476444 11 6 0 1.500070 12.121404 4.200887 12 6 0 -0.086694 10.387077 5.130332 13 6 0 -0.047048 9.169785 4.171172 14 6 0 -1.327774 8.298338 4.357738 15 6 0 -1.293619 7.068923 3.440053 16 6 0 -1.457889 7.852543 5.790806 17 6 0 -2.195281 7.250108 8.027580 18 6 0 -0.874479 7.014111 7.766719 19 6 0 2.936083 4.714011 11.333926 20 6 0 0.108860 6.431823 8.698279 21 6 0 -0.140715 6.388287 10.075657 22 6 0 0.780880 5.823545 10.942999 23 6 0 1.975860 5.299565 10.436799 24 6 0 2.241287 5.346992 9.064427 25 6 0 1.310567 5.910794 8.204374 26 6 0 0.048638 9.668730 2.734311 27 6 0 1.163738 9.371492 1.952155 28 6 0 1.248239 9.869671 0.660845 29 6 0 0.260979 10.664946 0.101226 30 6 0 -0.856141 10.968322 0.872967 31 6 0 -0.940067 10.468427 2.161395 32 1 0 4.072597 11.757359 5.945527 33 1 0 0.833751 12.504652 3.439971 34 1 0 1.010898 8.011555 5.298144 35 1 0 -2.196967 8.913819 4.110623 36 1 0 -2.752106 7.042055 8.928910 37 1 0 -1.053391 6.815274 10.477741 38 1 0 0.587733 5.792811 12.009295 39 1 0 3.170514 4.941077 8.680819 40 1 0 1.505602 5.946005 7.138825 41 1 0 1.961101 8.762100 2.357483 42 1 0 0.371490 11.034073 -0.911209 43 1 0 -1.661403 11.585875 0.492836 44 1 0 -0.929911 11.037469 4.890381 45 1 0 -0.180546 10.044668 6.162653 46 1 0 -0.400371 6.477151 3.649367 47 1 0 -2.176684 6.447456 3.604250 48 1 0 -1.274001 7.375102 2.391691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812499 0.000000 3 F 8.713656 5.416014 0.000000 4 O 4.668732 4.225583 4.795386 0.000000 5 N 5.451288 3.862151 5.505889 2.817577 0.000000 6 N 5.964356 5.162249 6.106654 3.061930 1.347863 7 N 7.638945 5.300527 5.396077 4.410416 2.188717 8 N 2.556078 5.210587 7.473495 2.814928 4.366244 9 N 9.345680 12.642515 13.320332 9.083923 10.160866 10 C 7.241126 5.820608 5.998601 4.000391 2.080186 11 C 6.592642 3.995531 5.046132 3.737485 1.346784 12 C 4.075203 2.993285 5.795368 2.416992 1.447469 13 C 4.023030 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976823 5.885197 2.438608 3.838771 15 C 3.721634 3.835004 5.633531 2.918728 5.023696 16 C 1.736111 4.167578 7.189664 2.963586 4.262299 17 C 1.717803 6.239787 9.565124 5.029761 5.927409 18 C 2.540270 6.274443 8.847241 4.135903 5.337412 19 C 8.191179 11.527680 12.412877 8.053943 9.164538 20 C 3.985440 7.569793 9.577514 4.821895 6.046019 21 C 4.698978 8.635143 10.919515 6.138332 7.032206 22 C 6.073635 9.869575 11.738883 7.028572 7.942675 23 C 6.757474 10.156291 11.350370 6.832457 7.988727 24 C 6.293040 9.274040 10.067084 5.681478 7.135721 25 C 4.977014 7.951043 9.107980 4.543371 6.112722 26 C 5.237069 2.371049 3.619214 2.352039 2.970227 27 C 6.417511 3.622820 2.345904 2.645218 3.585942 28 C 7.574562 4.074608 1.341414 4.031147 4.587904 29 C 7.795022 3.615845 2.347386 4.941261 5.063937 30 C 6.858615 2.344686 3.605920 4.790696 4.646129 31 C 5.538898 1.354749 4.061480 3.675623 3.636225 32 H 8.038752 6.894529 6.636419 4.725456 3.121263 33 H 6.754548 3.384342 4.815636 4.217493 2.135532 34 H 4.199125 4.773208 5.746701 0.972994 3.152397 35 H 2.829165 2.244247 6.199515 3.356499 4.130037 36 H 2.454820 7.142172 10.642655 6.093900 6.854175 37 H 4.420246 8.619933 11.417843 6.630128 7.275157 38 H 6.774907 10.722381 12.778839 8.048630 8.790011 39 H 7.120350 9.737203 9.938526 5.872193 7.468928 40 H 4.915379 7.350868 8.113811 3.694171 5.616566 41 H 6.586029 4.512588 2.588242 2.256095 3.703531 42 H 8.827705 4.507116 2.584710 5.983616 6.025977 43 H 7.277516 2.555261 4.507296 5.756749 5.379090 44 H 4.107141 2.295195 6.117090 3.357882 2.080395 45 H 3.526781 3.831802 6.739163 2.716424 2.043911 46 H 4.207707 4.675066 5.557525 2.569203 5.122014 47 H 3.480675 4.404614 6.602549 3.911531 5.938934 48 H 4.616636 3.535893 4.887653 3.292838 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445099 6.412501 0.000000 9 N 9.187282 11.286081 7.630625 0.000000 10 C 1.319266 1.359560 5.729220 9.974781 0.000000 11 C 2.202693 1.318435 5.644419 11.343479 2.086656 12 C 2.429665 3.600910 3.344624 10.006637 3.469312 13 C 3.282586 4.356161 2.974255 10.028007 4.252067 14 C 4.606272 5.853764 2.479596 10.053844 5.702871 15 C 5.699467 6.843742 3.168299 10.355990 6.710113 16 C 4.722622 6.413079 1.300666 8.886851 5.981888 17 C 6.063009 8.056252 2.307917 7.753812 7.380612 18 C 5.262743 7.371954 1.381134 6.861521 6.567237 19 C 8.257903 10.411273 6.490062 1.157518 9.128535 20 C 5.646143 7.875325 2.466388 5.387253 6.872059 21 C 6.556773 8.807339 3.730867 4.830888 7.746933 22 C 7.279034 9.533151 4.876362 3.507831 8.363891 23 C 7.197587 9.411566 5.083731 2.596176 8.185858 24 C 6.375775 8.542277 4.250996 3.510536 7.358273 25 C 5.544789 7.731795 2.869672 4.834194 6.657051 26 C 3.988885 4.265092 4.440779 11.390511 4.584000 27 C 4.333676 4.299251 5.228581 11.614015 4.653595 28 C 5.404164 4.840019 6.577387 12.945489 5.479040 29 C 6.098787 5.321199 7.231380 14.002399 6.168807 30 C 5.859197 5.289526 6.687663 13.825564 6.115610 31 C 4.871764 4.781376 5.350085 12.581137 5.372552 32 H 2.098721 2.151035 6.354853 9.693581 1.080432 33 H 3.230820 2.148826 6.125847 12.279269 3.148068 34 H 3.145721 4.894216 2.016429 8.195074 4.254632 35 H 5.106456 6.114418 3.321549 10.946515 6.145304 36 H 6.938853 8.957034 3.349986 7.703599 8.245766 37 H 6.922241 9.127521 4.066647 5.637191 8.139954 38 H 8.110612 10.349064 5.836238 3.483978 9.167653 39 H 6.634291 8.688133 4.894493 3.489082 7.492590 40 H 5.128646 7.204160 2.519700 5.651248 6.210536 41 H 4.121976 4.353691 4.999507 10.842394 4.442583 42 H 7.036548 6.029470 8.306979 15.014304 6.979264 43 H 6.656175 5.978974 7.432208 14.713270 6.893939 44 H 3.259955 3.978598 4.038741 10.910547 4.128325 45 H 2.506886 4.192597 2.724882 9.139345 3.744309 46 H 5.565102 6.844485 2.972869 9.620369 6.558384 47 H 6.612047 7.847648 3.467793 10.532216 7.686548 48 H 6.028856 6.828328 4.173136 11.315546 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332644 1.550278 0.000000 14 C 4.757850 2.549513 1.560284 0.000000 15 C 5.823327 3.914571 2.549921 1.534528 0.000000 16 C 5.431440 2.956395 2.519685 1.506435 2.483362 17 C 7.213095 4.762433 4.813726 3.913962 4.678807 18 C 6.666190 4.352935 4.273118 3.670949 4.347266 19 C 10.383249 8.933389 8.947516 8.927209 9.260087 20 C 7.384669 5.330340 5.292962 4.938430 5.479214 21 C 8.371005 6.359990 6.527515 6.144265 6.769320 22 C 9.253990 7.440806 7.598712 7.344159 7.883445 23 C 9.254754 7.635149 7.637332 7.540664 7.923041 24 C 8.372341 6.804341 6.617717 6.603148 6.862521 25 C 7.391583 5.607065 5.360117 5.240020 5.551738 26 C 3.205169 2.505046 1.524031 2.531403 3.009771 27 C 3.568183 3.563117 2.535887 3.625759 3.681612 28 C 4.203048 4.693194 3.806574 4.771997 4.693531 29 C 4.523697 5.048762 4.346820 5.122779 5.147419 30 C 4.237496 4.365209 3.842853 4.415301 4.688990 31 C 3.584149 3.090219 2.554047 3.111837 3.649191 32 H 3.129567 4.454426 5.178354 6.606808 7.553483 33 H 1.081597 2.861584 3.525876 4.817423 5.837196 34 H 4.281836 2.622208 1.931531 2.536927 3.106744 35 H 4.895389 2.768312 2.165949 1.093334 2.160867 36 H 8.138488 5.720383 5.872022 4.950008 5.679389 37 H 8.606630 6.502850 6.806560 6.303110 7.046353 38 H 10.092308 8.299534 8.558217 8.276059 8.865656 39 H 8.626545 7.271470 6.969332 7.084830 7.205681 40 H 6.838645 5.127628 4.648703 4.614751 4.772577 41 H 3.859483 3.810867 2.736482 3.877215 3.825181 42 H 5.346915 6.093337 5.429672 6.175236 6.117882 43 H 4.902177 5.042142 4.687620 5.084946 5.405942 44 H 2.748659 1.091605 2.187454 2.818659 4.240884 45 H 3.314488 1.091668 2.179275 2.761072 4.184082 46 H 5.981090 4.192753 2.765392 2.163005 1.091741 47 H 6.787355 4.713556 3.502545 2.171211 1.092239 48 H 5.787576 4.240501 2.809422 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791084 24 C 5.538798 4.937614 3.764482 2.456426 2.420365 25 C 4.154521 3.757124 2.486619 3.724069 1.399826 26 C 3.861388 6.237276 5.764051 10.336341 6.786023 27 C 4.890335 7.259069 6.597025 10.623133 7.434018 28 C 6.140719 8.543344 7.946924 11.972648 8.815744 29 C 6.575366 8.973373 8.566076 12.990125 9.583934 30 C 5.852804 8.173549 7.947322 12.764365 9.096513 31 C 4.503733 6.807736 6.584547 11.501007 7.754049 32 H 6.771839 7.996034 7.091453 8.940652 7.186807 33 H 5.693870 7.604698 7.196169 11.288419 8.065639 34 H 2.522481 4.278926 3.262423 7.142184 3.856183 35 H 2.120273 4.255642 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737933 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184733 5.877933 4.636272 2.673106 3.405342 40 H 3.772839 4.023320 2.683260 4.600321 2.149140 41 H 4.929959 7.191081 6.352623 9.895158 7.004762 42 H 7.641058 10.040351 9.644634 14.016549 10.657952 43 H 6.484418 8.709551 8.627262 13.634097 9.850248 44 H 3.351609 5.078119 4.946090 9.820963 6.065568 45 H 2.564232 3.917484 3.498406 8.054274 4.423325 46 H 2.756049 4.794572 4.179198 8.561135 5.074731 47 H 2.696658 4.495603 4.398066 9.428314 5.583287 48 H 3.437404 5.712060 5.401931 10.235711 6.524962 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043166 9.094184 9.062677 7.972171 6.755452 27 C 8.751708 9.673147 9.446127 8.242702 7.147603 28 C 10.133504 11.059487 10.815941 9.594841 8.519473 29 C 10.860039 11.885011 11.770820 10.608545 9.453285 30 C 10.304273 11.426027 11.472659 10.406413 9.166391 31 C 8.939913 10.082318 10.183422 9.165259 7.896516 32 H 7.977274 8.427353 8.140697 7.360302 6.849345 33 H 9.076994 10.046661 10.108081 9.211285 8.148978 34 H 5.175504 6.058439 5.889976 4.774792 3.598495 35 H 6.796183 8.068378 8.396179 7.547220 6.170879 36 H 2.926056 4.245386 5.259625 5.274995 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344030 9.150908 8.790035 7.531572 6.537529 42 H 11.939719 12.955286 12.815454 11.634103 10.498747 43 H 11.007173 12.180931 12.313804 11.297204 10.025316 44 H 7.008909 8.169822 8.492927 7.736969 6.502698 45 H 5.355586 6.449335 6.740505 6.029405 4.845714 46 H 6.432148 7.417521 7.287140 6.130130 4.898587 47 H 6.784378 7.936856 8.077438 7.109362 5.797419 48 H 7.829525 8.930550 8.921503 7.809987 6.527746 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555765 5.486424 6.282375 7.062411 7.116593 33 H 3.026023 3.484133 3.852073 3.854842 3.435921 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739866 4.020297 4.968306 5.018288 4.062168 36 H 7.288116 8.332780 9.610362 10.006599 9.160156 37 H 8.325706 9.172542 10.535572 11.145385 10.466059 38 H 10.066712 10.690407 12.076604 12.870375 12.364807 39 H 8.213268 8.302448 9.607610 10.716225 10.653833 40 H 5.948207 6.225141 7.577969 8.564186 8.370332 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949040 4.018686 45 H 3.456499 4.470857 5.686998 6.109058 5.412055 46 H 3.350390 3.701915 4.812314 5.528500 5.299692 47 H 4.010668 4.736858 5.666153 6.000050 5.444444 48 H 2.669736 3.181405 3.947201 4.292490 3.923309 31 32 33 34 35 31 C 0.000000 32 H 6.411536 0.000000 33 H 2.987875 4.162497 0.000000 34 H 4.436404 4.880999 4.865399 0.000000 35 H 2.792149 7.124607 4.746484 3.537610 0.000000 36 H 7.798895 8.815397 8.533861 5.318138 5.198804 37 H 9.084051 8.440434 9.244486 5.702684 6.800871 38 H 11.008028 9.191811 10.887729 7.081062 8.937799 39 H 9.484269 7.399816 9.493925 5.053144 8.091923 40 H 7.156005 6.464152 7.559680 2.810575 5.629115 41 H 3.371464 5.128748 4.055785 3.180203 4.515091 42 H 3.388367 7.825354 4.616173 6.935454 6.025881 43 H 2.133801 7.914544 3.969326 6.558044 4.529359 44 H 2.787701 5.163009 2.714189 3.617896 2.592941 45 H 4.094693 4.590172 3.807009 2.510072 3.091214 46 H 4.293672 7.291117 6.156109 2.657921 3.062330 47 H 4.447388 8.528198 6.766043 3.934001 2.517890 48 H 3.119809 7.773033 5.643916 3.751441 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309965 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289124 4.958116 4.298251 0.000000 40 H 4.746978 4.295629 4.958571 2.481846 0.000000 41 H 8.267800 8.877831 10.191187 7.486486 5.567684 42 H 11.068920 12.228521 13.944784 11.703253 9.590500 43 H 9.643820 11.082718 13.086138 11.599303 9.274008 44 H 5.966024 7.004339 8.971545 8.267219 6.075379 45 H 4.825016 5.459929 7.269921 6.604347 4.538176 46 H 5.807181 6.867856 8.445890 6.358164 4.011379 47 H 5.388568 6.974378 8.872166 7.525507 5.128733 48 H 6.710510 8.108407 9.923104 8.076591 5.683642 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945763 4.491573 0.000000 45 H 4.550928 7.164020 6.059297 1.779292 0.000000 46 H 3.530794 6.493085 6.136200 4.755737 4.369452 47 H 4.902374 6.922399 6.029076 4.927149 4.844577 48 H 3.520060 5.196620 4.635336 4.446884 4.747881 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215344184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= 0.000006 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000008 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2232 1109. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3090 1477. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000061 -0.000004334 -0.000002148 2 9 -0.000001193 -0.000001823 -0.000000591 3 9 0.000002040 0.000004352 0.000001488 4 8 0.000000739 0.000001326 0.000000388 5 7 -0.000002865 0.000001229 0.000001363 6 7 -0.000003003 0.000002015 0.000001914 7 7 -0.000004028 0.000003159 0.000002780 8 7 0.000000733 -0.000001397 -0.000000908 9 7 0.000001201 0.000001575 0.000000382 10 6 -0.000003729 0.000003254 0.000002878 11 6 -0.000003667 0.000001699 0.000002032 12 6 -0.000001999 -0.000000503 0.000000407 13 6 -0.000000076 0.000000143 -0.000000039 14 6 0.000000977 -0.000001536 -0.000000979 15 6 0.000002902 -0.000001160 -0.000001440 16 6 0.000000579 -0.000002202 -0.000001292 17 6 0.000000019 -0.000003853 -0.000001886 18 6 0.000000427 -0.000002297 -0.000001249 19 6 0.000001125 0.000000862 0.000000150 20 6 0.000000598 -0.000001445 -0.000000862 21 6 -0.000000188 -0.000002263 -0.000001099 22 6 0.000000061 -0.000001483 -0.000000726 23 6 0.000000847 0.000000156 -0.000000214 24 6 0.000001636 0.000000915 -0.000000060 25 6 0.000001480 0.000000186 -0.000000382 26 6 0.000000259 0.000000642 0.000000204 27 6 0.000001004 0.000002237 0.000000806 28 6 0.000001089 0.000002816 0.000001130 29 6 0.000000643 0.000001867 0.000000679 30 6 -0.000000250 0.000000271 0.000000227 31 6 -0.000000333 -0.000000301 0.000000021 32 1 -0.000004049 0.000004216 0.000003335 33 1 -0.000003478 0.000001335 0.000001748 34 1 0.000000669 0.000000825 0.000000162 35 1 0.000000328 -0.000002512 -0.000001324 36 1 -0.000000254 -0.000004865 -0.000002303 37 1 -0.000000906 -0.000003435 -0.000001433 38 1 -0.000000575 -0.000002080 -0.000000852 39 1 0.000002337 0.000002152 0.000000340 40 1 0.000002044 0.000000762 -0.000000271 41 1 0.000001503 0.000003054 0.000001008 42 1 0.000000728 0.000002366 0.000000932 43 1 -0.000000732 -0.000000533 -0.000000050 44 1 -0.000002587 -0.000001250 0.000000197 45 1 -0.000002191 -0.000000875 0.000000256 46 1 0.000003449 -0.000000205 -0.000001161 47 1 0.000003497 -0.000002284 -0.000002218 48 1 0.000003128 -0.000000775 -0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004865 RMS 0.000001851 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 0.000000030 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= -1.55D-11 DEPred=-4.10D-11 R= 3.77D-01 Trust test= 3.77D-01 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.35826797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 -0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85650 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.115306D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963349 7.933992 6.651636 2 9 0 -2.033483 10.791892 2.892938 3 9 0 2.330436 9.570818 -0.073272 4 8 0 1.107540 8.410834 4.416124 5 7 0 1.139985 11.152625 5.064391 6 7 0 2.168746 10.875914 5.890114 7 7 0 2.738524 12.508544 4.434599 8 7 0 -0.478882 7.355813 6.488330 9 7 0 3.707010 4.241682 12.056717 10 6 0 3.100283 11.713523 5.476459 11 6 0 1.500069 12.121402 4.200887 12 6 0 -0.086701 10.387080 5.130330 13 6 0 -0.047049 9.169787 4.171170 14 6 0 -1.327771 8.298334 4.357736 15 6 0 -1.293606 7.068915 3.440056 16 6 0 -1.457886 7.852544 5.790805 17 6 0 -2.195273 7.250131 8.027587 18 6 0 -0.874476 7.014117 7.766720 19 6 0 2.936080 4.713998 11.333920 20 6 0 0.108862 6.431824 8.698279 21 6 0 -0.140709 6.388295 10.075657 22 6 0 0.780885 5.823548 10.942997 23 6 0 1.975859 5.299556 10.436795 24 6 0 2.241281 5.346977 9.064423 25 6 0 1.310563 5.910785 8.204371 26 6 0 0.048636 9.668731 2.734309 27 6 0 1.163738 9.371495 1.952154 28 6 0 1.248238 9.869673 0.660843 29 6 0 0.260977 10.664945 0.101223 30 6 0 -0.856144 10.968318 0.872963 31 6 0 -0.940070 10.468425 2.161391 32 1 0 4.072583 11.757366 5.945549 33 1 0 0.833756 12.504646 3.439964 34 1 0 1.010898 8.011557 5.298142 35 1 0 -2.196967 8.913809 4.110616 36 1 0 -2.752096 7.042092 8.928921 37 1 0 -1.053380 6.815289 10.477743 38 1 0 0.587741 5.792818 12.009294 39 1 0 3.170504 4.941054 8.680812 40 1 0 1.505594 5.945991 7.138821 41 1 0 1.961102 8.762105 2.357483 42 1 0 0.371488 11.034071 -0.911212 43 1 0 -1.661408 11.585869 0.492830 44 1 0 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6.239781 9.565122 5.029758 5.927389 18 C 2.540270 6.274443 8.847240 4.135903 5.337404 19 C 8.191179 11.527686 12.412879 8.053947 9.164545 20 C 3.985440 7.569796 9.577515 4.821896 6.046017 21 C 4.698978 8.635144 10.919514 6.138330 7.032198 22 C 6.073635 9.869577 11.738882 7.028572 7.942671 23 C 6.757474 10.156296 11.350371 6.832459 7.988731 24 C 6.293040 9.274046 10.067087 5.681484 7.135731 25 C 4.977014 7.951048 9.107983 4.543377 6.112729 26 C 5.237063 2.371049 3.619214 2.352039 2.970231 27 C 6.417507 3.622820 2.345904 2.645218 3.585946 28 C 7.574558 4.074608 1.341414 4.031147 4.587910 29 C 7.795017 3.615845 2.347386 4.941261 5.063944 30 C 6.858609 2.344686 3.605920 4.790697 4.646135 31 C 5.538891 1.354749 4.061480 3.675623 3.636230 32 H 8.038724 6.894535 6.636436 4.725453 3.121263 33 H 6.754534 3.384350 4.815623 4.217481 2.135532 34 H 4.199119 4.773209 5.746701 0.972994 3.152398 35 H 2.829164 2.244250 6.199513 3.356499 4.130040 36 H 2.454820 7.142163 10.642653 6.093896 6.854150 37 H 4.420245 8.619932 11.417840 6.630125 7.275143 38 H 6.774907 10.722383 12.778837 8.048628 8.790005 39 H 7.120350 9.737210 9.938532 5.872202 7.468944 40 H 4.915378 7.350873 8.113817 3.694181 5.616580 41 H 6.586026 4.512588 2.588241 2.256095 3.703535 42 H 8.827701 4.507116 2.584710 5.983616 6.025983 43 H 7.277509 2.555261 4.507296 5.756749 5.379096 44 H 4.107123 2.295194 6.117088 3.357882 2.080395 45 H 3.526755 3.831800 6.739165 2.716425 2.043910 46 H 4.207716 4.675074 5.557531 2.569202 5.122013 47 H 3.480695 4.404619 6.602547 3.911530 5.938933 48 H 4.616648 3.535903 4.887649 3.292831 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445098 6.412499 0.000000 9 N 9.187289 11.286082 7.630625 0.000000 10 C 1.319266 1.359560 5.729218 9.974784 0.000000 11 C 2.202693 1.318435 5.644420 11.343484 2.086656 12 C 2.429665 3.600909 3.344629 10.006647 3.469312 13 C 3.282588 4.356158 2.974258 10.028012 4.252067 14 C 4.606270 5.853762 2.479595 10.053843 5.702869 15 C 5.699465 6.843738 3.168290 10.355977 6.710110 16 C 4.722614 6.413072 1.300666 8.886851 5.981879 17 C 6.062982 8.056229 2.307917 7.753812 7.380585 18 C 5.262729 7.371942 1.381134 6.861521 6.567223 19 C 8.257908 10.411274 6.490062 1.157518 9.128536 20 C 5.646135 7.875317 2.466388 5.387253 6.872049 21 C 6.556758 8.807325 3.730867 4.830888 7.746916 22 C 7.279024 9.533141 4.876362 3.507831 8.363878 23 C 7.197588 9.411563 5.083731 2.596176 8.185855 24 C 6.375785 8.542281 4.250995 3.510536 7.358279 25 C 5.544796 7.731797 2.869671 4.834194 6.657054 26 C 3.988893 4.265093 4.440781 11.390516 4.584006 27 C 4.333688 4.299251 5.228582 11.614018 4.653604 28 C 5.404177 4.840023 6.577388 12.945492 5.479052 29 C 6.098799 5.321207 7.231382 14.002403 6.168820 30 C 5.859207 5.289535 6.687665 13.825569 6.115621 31 C 4.871771 4.781382 5.350088 12.581142 5.372560 32 H 2.098721 2.151035 6.354850 9.693582 1.080432 33 H 3.230820 2.148826 6.125849 12.279274 3.148068 34 H 3.145725 4.894210 2.016430 8.195078 4.254630 35 H 5.106458 6.114421 3.321550 10.946517 6.145306 36 H 6.938820 8.957005 3.349986 7.703599 8.245732 37 H 6.922218 9.127501 4.066648 5.637191 8.139929 38 H 8.110598 10.349051 5.836239 3.483978 9.167635 39 H 6.634310 8.688144 4.894492 3.489082 7.492606 40 H 5.128662 7.204168 2.519698 5.651248 6.210547 41 H 4.121988 4.353688 4.999508 10.842397 4.442591 42 H 7.036561 6.029479 8.306981 15.014308 6.979278 43 H 6.656184 5.978986 7.432211 14.713275 6.893951 44 H 3.259954 3.978600 4.038749 10.910559 4.128325 45 H 2.506884 4.192597 2.724888 9.139358 3.744308 46 H 5.565100 6.844479 2.972856 9.620350 6.558380 47 H 6.612045 7.847644 3.467786 10.532203 7.686545 48 H 6.028855 6.828325 4.173127 11.315531 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332640 1.550278 0.000000 14 C 4.757849 2.549512 1.560284 0.000000 15 C 5.823324 3.914570 2.549920 1.534528 0.000000 16 C 5.431435 2.956391 2.519684 1.506435 2.483362 17 C 7.213076 4.762418 4.813720 3.913962 4.678813 18 C 6.666182 4.352932 4.273117 3.670948 4.347263 19 C 10.383252 8.933398 8.947520 8.927208 9.260075 20 C 7.384665 5.330342 5.292964 4.938429 5.479207 21 C 8.370997 6.359989 6.527514 6.144265 6.769315 22 C 9.253985 7.440808 7.598713 7.344158 7.883438 23 C 9.254756 7.635157 7.637336 7.540663 7.923030 24 C 8.372347 6.804353 6.617723 6.603146 6.862507 25 C 7.391587 5.607075 5.360123 5.240019 5.551726 26 C 3.205169 2.505047 1.524031 2.531403 3.009773 27 C 3.568180 3.563119 2.535887 3.625758 3.681612 28 C 4.203048 4.693195 3.806573 4.771996 4.693532 29 C 4.523700 5.048763 4.346820 5.122780 5.147423 30 C 4.237502 4.365210 3.842853 4.415302 4.688996 31 C 3.584154 3.090219 2.554047 3.111838 3.649196 32 H 3.129568 4.454426 5.178355 6.606805 7.553480 33 H 1.081597 2.861584 3.525871 4.817423 5.837194 34 H 4.281832 2.622211 1.931532 2.536923 3.106734 35 H 4.895393 2.768314 2.165949 1.093334 2.160867 36 H 8.138464 5.720364 5.872015 4.950008 5.679397 37 H 8.606617 6.502844 6.806558 6.303110 7.046352 38 H 10.092301 8.299534 8.558216 8.276058 8.865649 39 H 8.626556 7.271485 6.969340 7.084828 7.205664 40 H 6.838653 5.127641 4.648711 4.614749 4.772562 41 H 3.859477 3.810869 2.736482 3.877213 3.825177 42 H 5.346919 6.093338 5.429672 6.175237 6.117886 43 H 4.902185 5.042142 4.687620 5.084948 5.405949 44 H 2.748662 1.091606 2.187454 2.818662 4.240887 45 H 3.314489 1.091668 2.179275 2.761069 4.184079 46 H 5.981086 4.192752 2.765394 2.163005 1.091741 47 H 6.787353 4.713555 3.502545 2.171211 1.092239 48 H 5.787574 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237271 5.764050 10.336345 6.786025 27 C 4.890334 7.259066 6.597024 10.623136 7.434019 28 C 6.140719 8.543342 7.946924 11.972651 8.815745 29 C 6.575366 8.973370 8.566075 12.990129 9.583936 30 C 5.852804 8.173545 7.947322 12.764369 9.096515 31 C 4.503733 6.807732 6.584547 11.501011 7.754051 32 H 6.771829 7.996004 7.091436 8.940650 7.186794 33 H 5.693868 7.604685 7.196164 11.288424 8.065637 34 H 2.522478 4.278922 3.262422 7.142188 3.856184 35 H 2.120274 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772838 4.023320 2.683260 4.600322 2.149140 41 H 4.929958 7.191078 6.352623 9.895160 7.004763 42 H 7.641058 10.040349 9.644634 14.016552 10.657953 43 H 6.484418 8.709546 8.627262 13.634102 9.850249 44 H 3.351609 5.078106 4.946090 9.820974 6.065573 45 H 2.564226 3.917463 3.498401 8.054286 4.423328 46 H 2.756047 4.794575 4.179191 8.561117 5.074718 47 H 2.696660 4.495616 4.398067 9.428302 5.583282 48 H 3.437404 5.712066 5.401928 10.235697 6.524955 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043166 9.094185 9.062680 7.972176 6.755457 27 C 8.751707 9.673147 9.446130 8.242706 7.147607 28 C 10.133503 11.059486 10.815943 9.594845 8.519477 29 C 10.860038 11.885012 11.770823 10.608550 9.453289 30 C 10.304273 11.426028 11.472663 10.406418 9.166395 31 C 8.939913 10.082320 10.183425 9.165264 7.896520 32 H 7.977252 8.427335 8.140691 7.360308 6.849346 33 H 9.076990 10.046660 10.108084 9.211291 8.148983 34 H 5.175503 6.058439 5.889979 4.774798 3.598501 35 H 6.796185 8.068380 8.396180 7.547220 6.170879 36 H 2.926054 4.245386 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083824 41 H 8.344028 9.150907 8.790037 7.531577 6.537533 42 H 11.939719 12.955286 12.815457 11.634107 10.498751 43 H 11.007174 12.180933 12.313808 11.297209 10.025320 44 H 7.008911 8.169827 8.492937 7.736982 6.502709 45 H 5.355585 6.449338 6.740515 6.029419 4.845726 46 H 6.432137 7.417508 7.287123 6.130111 4.898569 47 H 6.784376 7.936851 8.077427 7.109347 5.797406 48 H 7.829520 8.930542 8.921490 7.809971 6.527733 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555773 5.486435 6.282390 7.062427 7.116606 33 H 3.026017 3.484122 3.852063 3.854837 3.435923 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018287 4.062168 36 H 7.288111 8.332776 9.610359 10.006594 9.160150 37 H 8.325704 9.172539 10.535569 11.145383 10.466057 38 H 10.066712 10.690406 12.076603 12.870375 12.364808 39 H 8.213275 8.302455 9.607616 10.716232 10.653840 40 H 5.948214 6.225147 7.577975 8.564192 8.370338 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973917 4.898679 4.949039 4.018684 45 H 3.456499 4.470859 5.686999 6.109059 5.412055 46 H 3.350396 3.701920 4.812321 5.528509 5.299701 47 H 4.010668 4.736857 5.666152 6.000052 5.444447 48 H 2.669736 3.181400 3.947199 4.292493 3.923316 31 32 33 34 35 31 C 0.000000 32 H 6.411545 0.000000 33 H 2.987877 4.162497 0.000000 34 H 4.436404 4.880998 4.865394 0.000000 35 H 2.792149 7.124609 4.746490 3.537608 0.000000 36 H 7.798888 8.815360 8.533843 5.318133 5.198804 37 H 9.084049 8.440403 9.244479 5.702681 6.800873 38 H 11.008029 9.191788 10.887725 7.081061 8.937802 39 H 9.484276 7.399833 9.493935 5.053152 8.091923 40 H 7.156010 6.464164 7.559686 2.810584 5.629114 41 H 3.371464 5.128758 4.055772 3.180202 4.515089 42 H 3.388367 7.825371 4.616169 6.935453 6.025880 43 H 2.133801 7.914556 3.969332 6.558044 4.529360 44 H 2.787699 5.163009 2.714193 3.617899 2.592946 45 H 4.094692 4.590170 3.807011 2.510077 3.091213 46 H 4.293680 7.291112 6.156105 2.657909 3.062330 47 H 4.447391 8.528195 6.766042 3.933994 2.517889 48 H 3.119815 7.773030 5.643915 3.751428 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309962 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877827 10.191185 7.486493 5.567691 42 H 11.068916 12.228518 13.944783 11.703259 9.590505 43 H 9.643813 11.082716 13.086139 11.599309 9.274013 44 H 5.966007 7.004337 8.971548 8.267235 6.075392 45 H 4.824991 5.459921 7.269922 6.604365 4.538191 46 H 5.807187 6.867849 8.445878 6.358142 4.011358 47 H 5.388584 6.974382 8.872163 7.525489 5.128716 48 H 6.710518 8.108406 9.923097 8.076572 5.683626 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945762 4.491571 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530795 6.493094 6.136210 4.755739 4.369447 47 H 4.902370 6.922401 6.029080 4.927152 4.844574 48 H 3.520051 5.196623 4.635345 4.446888 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217679458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000015 0.000006 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2936 901. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 3.90D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000125 -0.000004250 -0.000002077 2 9 -0.000001193 -0.000001858 -0.000000509 3 9 0.000001932 0.000004349 0.000001573 4 8 0.000000778 0.000001314 0.000000319 5 7 -0.000002852 0.000001056 0.000001483 6 7 -0.000002989 0.000001888 0.000001937 7 7 -0.000004145 0.000003235 0.000002924 8 7 0.000000840 -0.000001295 -0.000000694 9 7 0.000001257 0.000001543 0.000000424 10 6 -0.000003816 0.000003273 0.000002617 11 6 -0.000003302 0.000001893 0.000001896 12 6 -0.000002060 -0.000000282 0.000000467 13 6 0.000000088 -0.000000083 0.000000089 14 6 0.000000860 -0.000001557 -0.000001129 15 6 0.000002864 -0.000001196 -0.000001489 16 6 0.000000626 -0.000002277 -0.000001286 17 6 0.000000059 -0.000004017 -0.000001974 18 6 0.000000457 -0.000002197 -0.000001314 19 6 0.000001087 0.000000902 0.000000135 20 6 0.000000553 -0.000001437 -0.000000891 21 6 -0.000000191 -0.000002235 -0.000001084 22 6 -0.000000116 -0.000001434 -0.000000673 23 6 0.000000926 0.000000114 -0.000000231 24 6 0.000001690 0.000000941 -0.000000162 25 6 0.000001442 0.000000180 -0.000000399 26 6 0.000000179 0.000000686 0.000000357 27 6 0.000001114 0.000002240 0.000000716 28 6 0.000001220 0.000002861 0.000000907 29 6 0.000000528 0.000001845 0.000000813 30 6 -0.000000149 0.000000273 0.000000148 31 6 -0.000000430 -0.000000224 -0.000000123 32 1 -0.000004116 0.000004197 0.000003329 33 1 -0.000003541 0.000001310 0.000001744 34 1 0.000000683 0.000000847 0.000000240 35 1 0.000000289 -0.000002456 -0.000001320 36 1 -0.000000264 -0.000004909 -0.000002365 37 1 -0.000000871 -0.000003491 -0.000001423 38 1 -0.000000585 -0.000002104 -0.000000824 39 1 0.000002379 0.000002160 0.000000335 40 1 0.000002072 0.000000764 -0.000000233 41 1 0.000001535 0.000003004 0.000001055 42 1 0.000000737 0.000002354 0.000000959 43 1 -0.000000706 -0.000000543 -0.000000018 44 1 -0.000002635 -0.000001277 0.000000209 45 1 -0.000002197 -0.000000875 0.000000270 46 1 0.000003462 -0.000000212 -0.000001162 47 1 0.000003509 -0.000002261 -0.000002201 48 1 0.000003116 -0.000000761 -0.000001367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004909 RMS 0.000001853 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 0.000000054 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= -4.55D-12 DEPred=-5.12D-12 R= 8.89D-01 Trust test= 8.89D-01 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-5.46882009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00829 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85650 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 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0.02451 D103 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.520849D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963363 7.933948 6.651620 2 9 0 -2.033475 10.791907 2.892955 3 9 0 2.330421 9.570814 -0.073282 4 8 0 1.107537 8.410819 4.416115 5 7 0 1.140003 11.152611 5.064389 6 7 0 2.168772 10.875888 5.890098 7 7 0 2.738539 12.508531 4.434592 8 7 0 -0.478882 7.355821 6.488333 9 7 0 3.707016 4.241728 12.056737 10 6 0 3.100307 11.713498 5.476440 11 6 0 1.500081 12.121394 4.200889 12 6 0 -0.086686 10.387071 5.130336 13 6 0 -0.047047 9.169781 4.171170 14 6 0 -1.327775 8.298338 4.357737 15 6 0 -1.293625 7.068925 3.440047 16 6 0 -1.457890 7.852538 5.790803 17 6 0 -2.195287 7.250088 8.027572 18 6 0 -0.874481 7.014105 7.766716 19 6 0 2.936085 4.714034 11.333937 20 6 0 0.108858 6.431824 8.698280 21 6 0 -0.140726 6.388278 10.075655 22 6 0 0.780870 5.823543 10.943000 23 6 0 1.975860 5.299580 10.436806 24 6 0 2.241297 5.347018 9.064436 25 6 0 1.310575 5.910814 8.204380 26 6 0 0.048636 9.668732 2.734311 27 6 0 1.163732 9.371491 1.952149 28 6 0 1.248229 9.869674 0.660840 29 6 0 0.260971 10.664956 0.101228 30 6 0 -0.856144 10.968334 0.872975 31 6 0 -0.940067 10.468436 2.161401 32 1 0 4.072612 11.757334 5.945520 33 1 0 0.833760 12.504647 3.439978 34 1 0 1.010900 8.011547 5.298136 35 1 0 -2.196967 8.913822 4.110624 36 1 0 -2.752114 7.042028 8.928898 37 1 0 -1.053410 6.815249 10.477735 38 1 0 0.587716 5.792799 12.009295 39 1 0 3.170532 4.941118 8.680832 40 1 0 1.505618 5.946033 7.138832 41 1 0 1.961092 8.762094 2.357471 42 1 0 0.371480 11.034085 -0.911206 43 1 0 -1.661405 11.585892 0.492849 44 1 0 -0.929902 11.037466 4.890391 45 1 0 -0.180535 10.044656 6.162655 46 1 0 -0.400380 6.477148 3.649360 47 1 0 -2.176694 6.447462 3.604242 48 1 0 -1.274007 7.375108 2.391687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812503 0.000000 3 F 8.713655 5.416015 0.000000 4 O 4.668738 4.225583 4.795386 0.000000 5 N 5.451303 3.862149 5.505891 2.817576 0.000000 6 N 5.964372 5.162247 6.106656 3.061929 1.347863 7 N 7.638960 5.300524 5.396079 4.410415 2.188717 8 N 2.556079 5.210584 7.473497 2.814930 4.366236 9 N 9.345680 12.642507 13.320343 9.083926 10.160846 10 C 7.241142 5.820605 5.998603 4.000389 2.080186 11 C 6.592656 3.995528 5.046134 3.737483 1.346785 12 C 4.075216 2.993284 5.795370 2.416992 1.447469 13 C 4.023036 2.865487 4.881450 1.403242 2.477608 14 C 2.840744 2.976824 5.885195 2.438608 3.838771 15 C 3.721625 3.835008 5.633528 2.918727 5.023696 16 C 1.736111 4.167578 7.189663 2.963589 4.262300 17 C 1.717803 6.239788 9.565126 5.029767 5.927419 18 C 2.540271 6.274440 8.847244 4.135908 5.337410 19 C 8.191179 11.527672 12.412888 8.053946 9.164519 20 C 3.985440 7.569789 9.577520 4.821899 6.046011 21 C 4.698977 8.635139 10.919525 6.138340 7.032206 22 C 6.073634 9.869570 11.738894 7.028580 7.942671 23 C 6.757474 10.156284 11.350379 6.832460 7.988710 24 C 6.293041 9.274032 10.067089 5.681476 7.135694 25 C 4.977015 7.951036 9.107984 4.543368 6.112697 26 C 5.237072 2.371049 3.619214 2.352039 2.970226 27 C 6.417513 3.622820 2.345904 2.645218 3.585943 28 C 7.574562 4.074608 1.341414 4.031147 4.587906 29 C 7.795022 3.615845 2.347386 4.941261 5.063938 30 C 6.858616 2.344686 3.605920 4.790697 4.646129 31 C 5.538901 1.354749 4.061480 3.675623 3.636224 32 H 8.038769 6.894527 6.636421 4.725454 3.121262 33 H 6.754560 3.384339 4.815638 4.217491 2.135532 34 H 4.199132 4.773208 5.746702 0.972994 3.152393 35 H 2.829165 2.244249 6.199512 3.356499 4.130038 36 H 2.454820 7.142173 10.642657 6.093907 6.854188 37 H 4.420244 8.619931 11.417854 6.630140 7.275169 38 H 6.774906 10.722377 12.778853 8.048640 8.790012 39 H 7.120351 9.737194 9.938530 5.872187 7.468892 40 H 4.915381 7.350860 8.113811 3.694161 5.616533 41 H 6.586031 4.512588 2.588242 2.256095 3.703534 42 H 8.827704 4.507116 2.584710 5.983616 6.025978 43 H 7.277517 2.555261 4.507296 5.756749 5.379089 44 H 4.107154 2.295195 6.117093 3.357882 2.080395 45 H 3.526798 3.831802 6.739164 2.716423 2.043911 46 H 4.207697 4.675071 5.557526 2.569204 5.122015 47 H 3.480662 4.404616 6.602544 3.911532 5.938934 48 H 4.616629 3.535899 4.887647 3.292835 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445090 6.412493 0.000000 9 N 9.187259 11.286057 7.630626 0.000000 10 C 1.319266 1.359560 5.729212 9.974756 0.000000 11 C 2.202693 1.318434 5.644411 11.343458 2.086656 12 C 2.429664 3.600910 3.344615 10.006620 3.469312 13 C 3.282585 4.356160 2.974253 10.028005 4.252066 14 C 4.606271 5.853763 2.479597 10.053846 5.702870 15 C 5.699466 6.843740 3.168306 10.356003 6.710112 16 C 4.722624 6.413080 1.300666 8.886852 5.981889 17 C 6.063021 8.056263 2.307917 7.753811 7.380624 18 C 5.262742 7.371953 1.381134 6.861521 6.567237 19 C 8.257881 10.411252 6.490063 1.157518 9.128512 20 C 5.646134 7.875317 2.466389 5.387253 6.872052 21 C 6.556777 8.807342 3.730867 4.830889 7.746938 22 C 7.279031 9.533149 4.876363 3.507831 8.363889 23 C 7.197568 9.411548 5.083732 2.596176 8.185838 24 C 6.375742 8.542247 4.250996 3.510536 7.358239 25 C 5.544760 7.731769 2.869672 4.834194 6.657021 26 C 3.988884 4.265090 4.440779 11.390512 4.583998 27 C 4.333677 4.299251 5.228582 11.614021 4.653596 28 C 5.404165 4.840020 6.577389 12.945497 5.479040 29 C 6.098787 5.321199 7.231380 14.002403 6.168807 30 C 5.859196 5.289524 6.687662 13.825563 6.115609 31 C 4.871763 4.781373 5.350084 12.581135 5.372550 32 H 2.098720 2.151035 6.354845 9.693553 1.080432 33 H 3.230820 2.148826 6.125839 12.279250 3.148068 34 H 3.145717 4.894212 2.016431 8.195076 4.254627 35 H 5.106457 6.114418 3.321548 10.946515 6.145304 36 H 6.938869 8.957048 3.349986 7.703598 8.245782 37 H 6.922258 9.127536 4.066648 5.637191 8.139973 38 H 8.110616 10.349068 5.836239 3.483979 9.167659 39 H 6.634246 8.688091 4.894493 3.489083 7.492543 40 H 5.128604 7.204123 2.519700 5.651248 6.210494 41 H 4.121978 4.353693 4.999509 10.842404 4.442585 42 H 7.036548 6.029471 8.306980 15.014309 6.979264 43 H 6.656174 5.978972 7.432206 14.713267 6.893937 44 H 3.259955 3.978599 4.038731 10.910527 4.128325 45 H 2.506885 4.192598 2.724869 9.139323 3.744309 46 H 5.565102 6.844485 2.972877 9.620385 6.558383 47 H 6.612047 7.847646 3.467803 10.532235 7.686547 48 H 6.028853 6.828325 4.173141 11.315558 6.889989 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332643 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823326 3.914571 2.549921 1.534528 0.000000 16 C 5.431441 2.956395 2.519686 1.506435 2.483362 17 C 7.213104 4.762440 4.813730 3.913961 4.678803 18 C 6.666188 4.352932 4.273118 3.670950 4.347269 19 C 10.383229 8.933373 8.947513 8.927212 9.260100 20 C 7.384661 5.330331 5.292961 4.938431 5.479221 21 C 8.371006 6.359988 6.527518 6.144266 6.769324 22 C 9.253986 7.440800 7.598714 7.344161 7.883452 23 C 9.254737 7.635135 7.637330 7.540666 7.923052 24 C 8.372315 6.804320 6.617711 6.603150 6.862535 25 C 7.391559 5.607045 5.360111 5.240022 5.551752 26 C 3.205167 2.505047 1.524031 2.531403 3.009772 27 C 3.568183 3.563119 2.535887 3.625757 3.681610 28 C 4.203049 4.693196 3.806574 4.771995 4.693529 29 C 4.523696 5.048763 4.346820 5.122778 5.147419 30 C 4.237495 4.365210 3.842853 4.415301 4.688992 31 C 3.584147 3.090219 2.554047 3.111837 3.649193 32 H 3.129567 4.454426 5.178353 6.606807 7.553481 33 H 1.081597 2.861584 3.525875 4.817422 5.837195 34 H 4.281832 2.622206 1.931531 2.536928 3.106746 35 H 4.895389 2.768314 2.165949 1.093334 2.160867 36 H 8.138500 5.720393 5.872027 4.950007 5.679383 37 H 8.606641 6.502856 6.806567 6.303111 7.046354 38 H 10.092310 8.299531 8.558220 8.276060 8.865661 39 H 8.626509 7.271444 6.969323 7.084832 7.205698 40 H 6.838613 5.127602 4.648693 4.614753 4.772594 41 H 3.859484 3.810869 2.736482 3.877213 3.825177 42 H 5.346915 6.093338 5.429672 6.175235 6.117881 43 H 4.902175 5.042142 4.687621 5.084946 5.405944 44 H 2.748660 1.091605 2.187455 2.818660 4.240885 45 H 3.314489 1.091668 2.179275 2.761072 4.184082 46 H 5.981091 4.192754 2.765394 2.163005 1.091741 47 H 6.787354 4.713556 3.502546 2.171211 1.092239 48 H 5.787574 4.240501 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474387 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403665 3.774441 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538798 4.937615 3.764483 2.456426 2.420365 25 C 4.154521 3.757125 2.486619 3.724069 1.399826 26 C 3.861389 6.237278 5.764052 10.336342 6.786024 27 C 4.890335 7.259071 6.597028 10.623139 7.434022 28 C 6.140719 8.543346 7.946927 11.972655 8.815748 29 C 6.575366 8.973374 8.566077 12.990129 9.583936 30 C 5.852804 8.173550 7.947322 12.764364 9.096513 31 C 4.503734 6.807738 6.584547 11.501004 7.754048 32 H 6.771840 7.996047 7.091454 8.940627 7.186799 33 H 5.693870 7.604705 7.196166 11.288401 8.065630 34 H 2.522484 4.278934 3.262429 7.142186 3.856187 35 H 2.120273 4.255642 4.327228 9.806257 5.702957 36 H 3.489926 1.079692 2.208382 6.599952 2.934399 37 H 4.817354 2.737931 2.724184 4.589582 2.159709 38 H 6.862701 5.071776 4.650708 2.671082 3.405947 39 H 6.184733 5.877934 4.636272 2.673106 3.405342 40 H 3.772840 4.023321 2.683260 4.600321 2.149141 41 H 4.929959 7.191084 6.352627 9.895167 7.004768 42 H 7.641057 10.040352 9.644635 14.016553 10.657954 43 H 6.484417 8.709551 8.627261 13.634095 9.850246 44 H 3.351608 5.078123 4.946085 9.820944 6.065557 45 H 2.564233 3.917493 3.498402 8.054254 4.423313 46 H 2.756049 4.794567 4.179201 8.561150 5.074738 47 H 2.696659 4.495598 4.398071 9.428332 5.583297 48 H 3.437404 5.712056 5.401933 10.235723 6.524968 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789412 2.426711 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043169 9.094187 9.062677 7.972168 6.755449 27 C 8.751715 9.673155 9.446132 8.242704 7.147604 28 C 10.133511 11.059495 10.815947 9.594844 8.519475 29 C 10.860043 11.885016 11.770823 10.608546 9.453285 30 C 10.304274 11.426028 11.472658 10.406410 9.166389 31 C 8.939913 10.082318 10.183419 9.165254 7.896512 32 H 7.977281 8.427352 8.140676 7.360265 6.849313 33 H 9.076993 10.046656 10.108065 9.211262 8.148958 34 H 5.175513 6.058446 5.889978 4.774789 3.598491 35 H 6.796182 8.068376 8.396178 7.547220 6.170879 36 H 2.926053 4.245384 5.259625 5.274995 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344040 9.150919 8.790044 7.531576 6.537531 42 H 11.939723 12.955291 12.815458 11.634104 10.498748 43 H 11.007172 12.180930 12.313801 11.297201 10.025312 44 H 7.008903 8.169812 8.492910 7.736947 6.502678 45 H 5.355582 6.449326 6.740486 6.029378 4.845689 46 H 6.432153 7.417530 7.287154 6.130147 4.898603 47 H 6.784383 7.936865 8.077454 7.109384 5.797439 48 H 7.829529 8.930556 8.921513 7.810000 6.527758 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555764 5.486424 6.282375 7.062411 7.116591 33 H 3.026021 3.484133 3.852074 3.854842 3.435919 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018285 4.062167 36 H 7.288119 8.332783 9.610364 10.006600 9.160157 37 H 8.325712 9.172552 10.535581 11.145390 10.466061 38 H 10.066717 10.690417 12.076614 12.870381 12.364809 39 H 8.213263 8.302447 9.607611 10.716225 10.653830 40 H 5.948201 6.225137 7.577967 8.564184 8.370328 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734895 3.973920 4.898683 4.949042 4.018687 45 H 3.456499 4.470857 5.686998 6.109058 5.412056 46 H 3.350393 3.701917 4.812317 5.528504 5.299696 47 H 4.010667 4.736855 5.666149 6.000048 5.444443 48 H 2.669735 3.181400 3.947197 4.292488 3.923311 31 32 33 34 35 31 C 0.000000 32 H 6.411534 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.880994 4.865396 0.000000 35 H 2.792149 7.124607 4.746483 3.537611 0.000000 36 H 7.798897 8.815415 8.533870 5.318146 5.198804 37 H 9.084053 8.440455 9.244494 5.702697 6.800869 38 H 11.008029 9.191819 10.887728 7.081072 8.937798 39 H 9.484263 7.399763 9.493894 5.053136 8.091923 40 H 7.155999 6.464107 7.559652 2.810562 5.629116 41 H 3.371464 5.128750 4.055787 3.180203 4.515089 42 H 3.388367 7.825354 4.616174 6.935454 6.025879 43 H 2.133801 7.914541 3.969324 6.558044 4.529358 44 H 2.787702 5.163009 2.714189 3.617894 2.592943 45 H 4.094693 4.590171 3.807009 2.510068 3.091216 46 H 4.293676 7.291116 6.156110 2.657923 3.062330 47 H 4.447389 8.528197 6.766041 3.934005 2.517889 48 H 3.119811 7.773028 5.643914 3.751440 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712099 2.466653 0.000000 39 H 6.289125 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267804 8.877843 10.191200 7.486487 5.567681 42 H 11.068920 12.228526 13.944790 11.703253 9.590498 43 H 9.643820 11.082718 13.086137 11.599298 9.274004 44 H 5.966030 7.004340 8.971538 8.267193 6.075355 45 H 4.825028 5.459935 7.269917 6.604314 4.538143 46 H 5.807174 6.867857 8.445897 6.358185 4.011400 47 H 5.388560 6.974377 8.872173 7.525534 5.128760 48 H 6.710505 8.108408 9.923109 8.076607 5.683657 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945766 4.491574 0.000000 45 H 4.550929 7.164021 6.059298 1.779292 0.000000 46 H 3.530793 6.493088 6.136205 4.755739 4.369451 47 H 4.902370 6.922396 6.029076 4.927150 4.844578 48 H 3.520052 5.196618 4.635339 4.446886 4.747881 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367496 0.0722980 0.0649761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215856356 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000021 -0.000012 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3227 384. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000162 -0.000004413 -0.000002191 2 9 -0.000001181 -0.000001807 -0.000000576 3 9 0.000002031 0.000004368 0.000001477 4 8 0.000000701 0.000001194 0.000000487 5 7 -0.000003009 0.000001145 0.000001324 6 7 -0.000002934 0.000002150 0.000001909 7 7 -0.000003948 0.000002980 0.000002795 8 7 0.000000632 -0.000001384 -0.000001093 9 7 0.000001129 0.000001603 0.000000310 10 6 -0.000003600 0.000003333 0.000002899 11 6 -0.000003804 0.000001765 0.000002167 12 6 -0.000001921 -0.000000593 0.000000335 13 6 -0.000000268 0.000000274 -0.000000021 14 6 0.000001078 -0.000001521 -0.000000965 15 6 0.000002883 -0.000001134 -0.000001383 16 6 0.000000590 -0.000002182 -0.000001285 17 6 -0.000000042 -0.000003763 -0.000001811 18 6 0.000000459 -0.000002344 -0.000001241 19 6 0.000001163 0.000000867 0.000000193 20 6 0.000000623 -0.000001471 -0.000000859 21 6 -0.000000112 -0.000002260 -0.000001119 22 6 0.000000135 -0.000001529 -0.000000814 23 6 0.000000840 0.000000142 -0.000000221 24 6 0.000001564 0.000000938 0.000000054 25 6 0.000001458 0.000000145 -0.000000350 26 6 0.000000283 0.000000582 0.000000141 27 6 0.000001019 0.000002221 0.000000827 28 6 0.000001042 0.000002810 0.000001189 29 6 0.000000717 0.000001880 0.000000618 30 6 -0.000000245 0.000000246 0.000000267 31 6 -0.000000364 -0.000000361 0.000000046 32 1 -0.000004040 0.000004235 0.000003350 33 1 -0.000003468 0.000001351 0.000001702 34 1 0.000000694 0.000000873 0.000000154 35 1 0.000000340 -0.000002483 -0.000001343 36 1 -0.000000259 -0.000004858 -0.000002290 37 1 -0.000000919 -0.000003420 -0.000001416 38 1 -0.000000560 -0.000002081 -0.000000863 39 1 0.000002326 0.000002156 0.000000356 40 1 0.000002046 0.000000776 -0.000000291 41 1 0.000001489 0.000003090 0.000001006 42 1 0.000000726 0.000002366 0.000000936 43 1 -0.000000757 -0.000000526 -0.000000052 44 1 -0.000002619 -0.000001255 0.000000126 45 1 -0.000002168 -0.000000824 0.000000272 46 1 0.000003444 -0.000000191 -0.000001194 47 1 0.000003499 -0.000002299 -0.000002213 48 1 0.000003147 -0.000000793 -0.000001348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004858 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000063 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 4.41D-11 DEPred=-1.52D-11 R=-2.90D+00 Trust test=-2.90D+00 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-6.03370731D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 -0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00829 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 -0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 -0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 -0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 -0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 -0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 0.00000 0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A78 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 A79 2.12511 0.00000 0.00000 0.00000 0.00000 2.12511 A80 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A82 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D2 3.12150 0.00000 0.00000 0.00001 0.00001 3.12150 D3 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 -0.00000 0.00000 -0.00000 -0.00000 -3.11002 D5 1.18026 -0.00000 0.00000 0.00001 0.00001 1.18027 D6 -0.94346 0.00000 0.00000 0.00001 0.00001 -0.94345 D7 -3.03980 -0.00000 0.00000 0.00001 0.00001 -3.03978 D8 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D9 3.08010 -0.00000 0.00000 -0.00000 -0.00000 3.08009 D10 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D11 3.13775 -0.00000 0.00000 -0.00000 -0.00000 3.13775 D12 -3.07409 0.00000 0.00000 0.00001 0.00001 -3.07408 D13 0.07335 -0.00000 0.00000 0.00000 0.00000 0.07335 D14 -1.58555 -0.00000 0.00000 -0.00001 -0.00001 -1.58555 D15 2.55989 -0.00000 0.00000 -0.00001 -0.00001 2.55989 D16 0.50551 -0.00000 0.00000 -0.00001 -0.00001 0.50550 D17 1.47150 -0.00000 0.00000 -0.00001 -0.00001 1.47148 D18 -0.66625 -0.00000 0.00000 -0.00001 -0.00001 -0.66626 D19 -2.72064 0.00000 0.00000 -0.00001 -0.00001 -2.72065 D20 -0.00359 -0.00000 0.00000 -0.00000 -0.00000 -0.00359 D21 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D22 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00195 D23 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D24 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D25 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D26 -0.00592 -0.00000 0.00000 -0.00000 -0.00000 -0.00592 D27 -3.12792 -0.00000 0.00000 -0.00001 -0.00001 -3.12793 D28 0.01200 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00003 -0.00003 -1.79277 D66 1.32769 -0.00000 0.00000 -0.00003 -0.00003 1.32766 D67 0.28922 -0.00000 0.00000 -0.00003 -0.00003 0.28918 D68 -2.87354 -0.00000 0.00000 -0.00003 -0.00003 -2.87357 D69 -0.01244 0.00000 0.00000 0.00000 0.00000 -0.01243 D70 -3.13869 0.00000 0.00000 0.00000 0.00000 -3.13869 D71 3.10266 0.00000 0.00000 0.00000 0.00000 3.10266 D72 -0.02360 0.00000 0.00000 0.00000 0.00000 -0.02360 D73 2.85446 -0.00000 0.00000 0.00001 0.00001 2.85447 D74 -0.28931 -0.00000 0.00000 0.00001 0.00001 -0.28930 D75 -0.30319 -0.00000 0.00000 0.00001 0.00001 -0.30318 D76 2.83623 -0.00000 0.00000 0.00001 0.00001 2.83623 D77 3.12678 -0.00000 0.00000 -0.00000 -0.00000 3.12678 D78 -0.03509 -0.00000 0.00000 -0.00000 -0.00000 -0.03509 D79 -0.01264 -0.00000 0.00000 -0.00000 -0.00000 -0.01264 D80 3.10867 -0.00000 0.00000 -0.00000 -0.00000 3.10867 D81 -3.13019 0.00000 0.00000 -0.00000 -0.00000 -3.13019 D82 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D83 0.00927 0.00000 0.00000 0.00000 0.00000 0.00927 D84 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D85 0.00699 -0.00000 0.00000 0.00000 0.00000 0.00699 D86 3.13873 -0.00000 0.00000 -0.00000 -0.00000 3.13873 D87 -3.11452 -0.00000 0.00000 0.00000 0.00000 -3.11452 D88 0.01723 0.00000 0.00000 -0.00000 -0.00000 0.01723 D89 3.14015 0.00000 0.00000 -0.00000 -0.00000 3.14015 D90 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D91 0.00833 0.00000 0.00000 0.00000 0.00000 0.00833 D92 -3.12969 0.00000 0.00000 0.00000 0.00000 -3.12969 D93 3.13972 -0.00000 0.00000 0.00000 0.00000 3.13972 D94 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D95 -0.00546 -0.00000 0.00000 -0.00000 -0.00000 -0.00546 D96 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00031 -0.00000 0.00000 0.00000 0.00000 -0.00031 D98 -3.13493 0.00000 0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 -0.00000 0.00000 0.00000 0.00000 3.13849 D100 0.00387 0.00000 0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 0.00000 0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13042 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000024 0.000004 NO Predicted change in Energy=-1.595032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963349 7.933992 6.651637 2 9 0 -2.033484 10.791892 2.892937 3 9 0 2.330435 9.570815 -0.073273 4 8 0 1.107538 8.410835 4.416125 5 7 0 1.139985 11.152625 5.064392 6 7 0 2.168743 10.875914 5.890120 7 7 0 2.738529 12.508538 4.434600 8 7 0 -0.478882 7.355815 6.488330 9 7 0 3.707012 4.241684 12.056715 10 6 0 3.100284 11.713519 5.476465 11 6 0 1.500074 12.121398 4.200886 12 6 0 -0.086702 10.387082 5.130329 13 6 0 -0.047051 9.169788 4.171170 14 6 0 -1.327772 8.298336 4.357737 15 6 0 -1.293607 7.068917 3.440057 16 6 0 -1.457887 7.852545 5.790806 17 6 0 -2.195273 7.250132 8.027588 18 6 0 -0.874476 7.014118 7.766720 19 6 0 2.936082 4.713999 11.333919 20 6 0 0.108862 6.431825 8.698278 21 6 0 -0.140711 6.388290 10.075656 22 6 0 0.780883 5.823543 10.942996 23 6 0 1.975860 5.299557 10.436794 24 6 0 2.241284 5.346984 9.064422 25 6 0 1.310565 5.910791 8.204371 26 6 0 0.048635 9.668731 2.734308 27 6 0 1.163737 9.371493 1.952153 28 6 0 1.248237 9.869671 0.660843 29 6 0 0.260976 10.664943 0.101222 30 6 0 -0.856145 10.968317 0.872961 31 6 0 -0.940071 10.468424 2.161390 32 1 0 4.072582 11.757362 5.945557 33 1 0 0.833765 12.504642 3.439960 34 1 0 1.010896 8.011558 5.298143 35 1 0 -2.196968 8.913811 4.110616 36 1 0 -2.752096 7.042093 8.928922 37 1 0 -1.053384 6.815280 10.477742 38 1 0 0.587738 5.792809 12.009292 39 1 0 3.170509 4.941065 8.680811 40 1 0 1.505599 5.946002 7.138821 41 1 0 1.961100 8.762104 2.357483 42 1 0 0.371488 11.034068 -0.911213 43 1 0 -1.661408 11.585867 0.492829 44 1 0 -0.929919 11.037473 4.890372 45 1 0 -0.180560 10.044672 6.162650 46 1 0 -0.400359 6.477148 3.649378 47 1 0 -2.176672 6.447448 3.604251 48 1 0 -1.273985 7.375092 2.391694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812491 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668728 4.225583 4.795386 0.000000 5 N 5.451266 3.862156 5.505897 2.817573 0.000000 6 N 5.964326 5.162254 6.106675 3.061932 1.347864 7 N 7.638923 5.300538 5.396080 4.410402 2.188717 8 N 2.556078 5.210592 7.473494 2.814930 4.366246 9 N 9.345680 12.642522 13.320331 9.083925 10.160872 10 C 7.241098 5.820617 5.998619 4.000385 2.080187 11 C 6.592625 3.995541 5.046128 3.737471 1.346784 12 C 4.075184 2.993285 5.795370 2.416991 1.447469 13 C 4.023022 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976826 5.885195 2.438607 3.838770 15 C 3.721645 3.835011 5.633530 2.918725 5.023695 16 C 1.736111 4.167579 7.189662 2.963586 4.262293 17 C 1.717803 6.239782 9.565121 5.029757 5.927388 18 C 2.540270 6.274444 8.847239 4.135902 5.337403 19 C 8.191179 11.527686 12.412876 8.053945 9.164542 20 C 3.985440 7.569797 9.577513 4.821895 6.046015 21 C 4.698978 8.635147 10.919514 6.138331 7.032200 22 C 6.073635 9.869580 11.738881 7.028572 7.942673 23 C 6.757474 10.156297 11.350369 6.832458 7.988729 24 C 6.293040 9.274044 10.067083 5.681481 7.135725 25 C 4.977014 7.951046 9.107979 4.543373 6.112723 26 C 5.237063 2.371049 3.619213 2.352039 2.970233 27 C 6.417507 3.622820 2.345904 2.645218 3.585948 28 C 7.574558 4.074608 1.341414 4.031147 4.587912 29 C 7.795018 3.615845 2.347386 4.941261 5.063946 30 C 6.858610 2.344686 3.605920 4.790697 4.646138 31 C 5.538892 1.354749 4.061480 3.675623 3.636232 32 H 8.038722 6.894538 6.636443 4.725451 3.121263 33 H 6.754538 3.384355 4.815617 4.217476 2.135532 34 H 4.199118 4.773209 5.746701 0.972994 3.152397 35 H 2.829164 2.244251 6.199513 3.356498 4.130040 36 H 2.454820 7.142164 10.642653 6.093895 6.854149 37 H 4.420245 8.619937 11.417842 6.630126 7.275148 38 H 6.774907 10.722386 12.778838 8.048629 8.790008 39 H 7.120350 9.737208 9.938526 5.872197 7.468935 40 H 4.915379 7.350870 8.113811 3.694175 5.616570 41 H 6.586025 4.512588 2.588241 2.256095 3.703536 42 H 8.827701 4.507116 2.584710 5.983616 6.025986 43 H 7.277511 2.555261 4.507296 5.756749 5.379099 44 H 4.107127 2.295193 6.117087 3.357882 2.080395 45 H 3.526754 3.831799 6.739166 2.716426 2.043910 46 H 4.207715 4.675074 5.557530 2.569202 5.122012 47 H 3.480694 4.404619 6.602546 3.911530 5.938933 48 H 4.616647 3.535903 4.887648 3.292831 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445096 6.412496 0.000000 9 N 9.187284 11.286074 7.630625 0.000000 10 C 1.319266 1.359559 5.729214 9.974775 0.000000 11 C 2.202693 1.318435 5.644418 11.343479 2.086656 12 C 2.429665 3.600910 3.344630 10.006648 3.469312 13 C 3.282590 4.356157 2.974258 10.028012 4.252067 14 C 4.606270 5.853761 2.479595 10.053842 5.702869 15 C 5.699466 6.843736 3.168290 10.355976 6.710110 16 C 4.722612 6.413070 1.300666 8.886851 5.981877 17 C 6.062978 8.056228 2.307917 7.753812 7.380581 18 C 5.262725 7.371939 1.381134 6.861521 6.567218 19 C 8.257903 10.411266 6.490062 1.157518 9.128528 20 C 5.646131 7.875312 2.466388 5.387253 6.872044 21 C 6.556757 8.807325 3.730867 4.830888 7.746914 22 C 7.279022 9.533140 4.876363 3.507831 8.363875 23 C 7.197584 9.411557 5.083731 2.596176 8.185848 24 C 6.375777 8.542269 4.250995 3.510536 7.358267 25 C 5.544788 7.731786 2.869671 4.834194 6.657043 26 C 3.988896 4.265094 4.440781 11.390515 4.584009 27 C 4.333693 4.299251 5.228581 11.614016 4.653608 28 C 5.404183 4.840024 6.577387 12.945490 5.479057 29 C 6.098805 5.321210 7.231381 14.002401 6.168826 30 C 5.859211 5.289540 6.687665 13.825568 6.115627 31 C 4.871775 4.781385 5.350088 12.581142 5.372564 32 H 2.098721 2.151035 6.354845 9.693571 1.080432 33 H 3.230820 2.148826 6.125849 12.279271 3.148068 34 H 3.145724 4.894206 2.016429 8.195077 4.254628 35 H 5.106458 6.114423 3.321550 10.946517 6.145306 36 H 6.938815 8.957003 3.349986 7.703600 8.245728 37 H 6.922220 9.127505 4.066649 5.637191 8.139931 38 H 8.110598 10.349052 5.836239 3.483979 9.167635 39 H 6.634300 8.688128 4.894491 3.489082 7.492590 40 H 5.128650 7.204152 2.519697 5.651248 6.210532 41 H 4.121993 4.353685 4.999506 10.842394 4.442593 42 H 7.036567 6.029484 8.306980 15.014306 6.979285 43 H 6.656188 5.978991 7.432211 14.713274 6.893956 44 H 3.259954 3.978601 4.038752 10.910562 4.128326 45 H 2.506883 4.192597 2.724889 9.139360 3.744307 46 H 5.565101 6.844476 2.972855 9.620348 6.558378 47 H 6.612045 7.847643 3.467785 10.532202 7.686544 48 H 6.028857 6.828324 4.173127 11.315529 6.889992 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757849 2.549512 1.560284 0.000000 15 C 5.823323 3.914570 2.549920 1.534528 0.000000 16 C 5.431435 2.956391 2.519684 1.506435 2.483361 17 C 7.213076 4.762419 4.813720 3.913962 4.678812 18 C 6.666181 4.352933 4.273117 3.670948 4.347263 19 C 10.383248 8.933399 8.947520 8.927208 9.260074 20 C 7.384663 5.330343 5.292964 4.938429 5.479206 21 C 8.370999 6.359993 6.527516 6.144265 6.769313 22 C 9.253986 7.440812 7.598714 7.344159 7.883436 23 C 9.254752 7.635158 7.637336 7.540663 7.923029 24 C 8.372339 6.804351 6.617721 6.603145 6.862507 25 C 7.391579 5.607072 5.360120 5.240018 5.551726 26 C 3.205169 2.505047 1.524031 2.531403 3.009772 27 C 3.568179 3.563119 2.535887 3.625757 3.681611 28 C 4.203047 4.693196 3.806573 4.771996 4.693530 29 C 4.523702 5.048763 4.346820 5.122780 5.147422 30 C 4.237505 4.365210 3.842853 4.415302 4.688995 31 C 3.584156 3.090219 2.554047 3.111838 3.649196 32 H 3.129568 4.454426 5.178355 6.606805 7.553479 33 H 1.081597 2.861585 3.525869 4.817423 5.837193 34 H 4.281828 2.622212 1.931532 2.536922 3.106734 35 H 4.895395 2.768314 2.165949 1.093334 2.160867 36 H 8.138465 5.720365 5.872015 4.950008 5.679397 37 H 8.606623 6.502850 6.806561 6.303111 7.046350 38 H 10.092304 8.299539 8.558219 8.276059 8.865648 39 H 8.626544 7.271482 6.969337 7.084827 7.205664 40 H 6.838641 5.127636 4.648706 4.614748 4.772562 41 H 3.859473 3.810869 2.736482 3.877213 3.825176 42 H 5.346921 6.093338 5.429672 6.175237 6.117885 43 H 4.902189 5.042142 4.687620 5.084948 5.405948 44 H 2.748663 1.091606 2.187454 2.818663 4.240888 45 H 3.314489 1.091668 2.179275 2.761068 4.184078 46 H 5.981084 4.192752 2.765394 2.163005 1.091741 47 H 6.787352 4.713555 3.502545 2.171211 1.092239 48 H 5.787573 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400482 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237271 5.764050 10.336345 6.786024 27 C 4.890334 7.259065 6.597023 10.623134 7.434017 28 C 6.140718 8.543341 7.946923 11.972649 8.815743 29 C 6.575366 8.973370 8.566075 12.990127 9.583935 30 C 5.852804 8.173545 7.947322 12.764369 9.096515 31 C 4.503733 6.807732 6.584547 11.501011 7.754051 32 H 6.771826 7.995998 7.091430 8.940640 7.186786 33 H 5.693869 7.604687 7.196165 11.288420 8.065637 34 H 2.522477 4.278921 3.262421 7.142187 3.856183 35 H 2.120274 4.255643 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934400 37 H 4.817356 2.737931 2.724185 4.589582 2.159709 38 H 6.862701 5.071776 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772837 4.023321 2.683260 4.600322 2.149140 41 H 4.929957 7.191077 6.352621 9.895158 7.004761 42 H 7.641057 10.040349 9.644634 14.016550 10.657952 43 H 6.484418 8.709547 8.627262 13.634102 9.850250 44 H 3.351611 5.078110 4.946093 9.820977 6.065576 45 H 2.564225 3.917463 3.498403 8.054289 4.423330 46 H 2.756047 4.794574 4.179190 8.561115 5.074717 47 H 2.696660 4.495615 4.398066 9.428301 5.583281 48 H 3.437404 5.712065 5.401927 10.235696 6.524954 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043167 9.094186 9.062679 7.972173 6.755454 27 C 8.751707 9.673147 9.446128 8.242703 7.147604 28 C 10.133504 11.059487 10.815942 9.594841 8.519473 29 C 10.860039 11.885013 11.770822 10.608547 9.453286 30 C 10.304275 11.426030 11.472662 10.406415 9.166393 31 C 8.939915 10.082322 10.183425 9.165262 7.896518 32 H 7.977249 8.427330 8.140682 7.360294 6.849333 33 H 9.076994 10.046662 10.108081 9.211284 8.148976 34 H 5.175503 6.058439 5.889978 4.774795 3.598497 35 H 6.796186 8.068380 8.396180 7.547220 6.170878 36 H 2.926053 4.245385 5.259626 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344028 9.150906 8.790035 7.531572 6.537528 42 H 11.939720 12.955287 12.815455 11.634104 10.498748 43 H 11.007176 12.180935 12.313808 11.297207 10.025318 44 H 7.008918 8.169833 8.492940 7.736982 6.502709 45 H 5.355590 6.449342 6.740517 6.029419 4.845725 46 H 6.432135 7.417506 7.287122 6.130110 4.898569 47 H 6.784373 7.936849 8.077427 7.109348 5.797407 48 H 7.829519 8.930540 8.921489 7.809970 6.527732 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555777 5.486440 6.282397 7.062434 7.116612 33 H 3.026015 3.484117 3.852058 3.854835 3.435924 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018287 4.062168 36 H 7.288111 8.332775 9.610358 10.006595 9.160151 37 H 8.325707 9.172541 10.535572 11.145386 10.466061 38 H 10.066714 10.690407 12.076604 12.870377 12.364811 39 H 8.213271 8.302449 9.607610 10.716227 10.653836 40 H 5.948209 6.225141 7.577969 8.564187 8.370333 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734892 3.973916 4.898678 4.949037 4.018683 45 H 3.456499 4.470859 5.687000 6.109059 5.412054 46 H 3.350395 3.701919 4.812320 5.528508 5.299700 47 H 4.010668 4.736855 5.666151 6.000051 5.444446 48 H 2.669735 3.181399 3.947198 4.292492 3.923315 31 32 33 34 35 31 C 0.000000 32 H 6.411550 0.000000 33 H 2.987878 4.162497 0.000000 34 H 4.436404 4.880996 4.865390 0.000000 35 H 2.792149 7.124609 4.746492 3.537608 0.000000 36 H 7.798889 8.815354 8.533846 5.318132 5.198804 37 H 9.084053 8.440403 9.244487 5.702682 6.800875 38 H 11.008032 9.191785 10.887730 7.081062 8.937803 39 H 9.484272 7.399815 9.493924 5.053148 8.091922 40 H 7.156006 6.464147 7.559675 2.810578 5.629113 41 H 3.371464 5.128762 4.055765 3.180203 4.515089 42 H 3.388367 7.825379 4.616167 6.935453 6.025880 43 H 2.133800 7.914563 3.969335 6.558044 4.529360 44 H 2.787699 5.163010 2.714195 3.617900 2.592947 45 H 4.094692 4.590170 3.807012 2.510078 3.091211 46 H 4.293679 7.291111 6.156102 2.657908 3.062331 47 H 4.447391 8.528194 6.766042 3.933993 2.517889 48 H 3.119815 7.773031 5.643913 3.751428 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309959 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746982 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877829 10.191185 7.486487 5.567684 42 H 11.068916 12.228522 13.944785 11.703253 9.590499 43 H 9.643814 11.082721 13.086142 11.599305 9.274008 44 H 5.966010 7.004346 8.971556 8.267232 6.075389 45 H 4.824991 5.459928 7.269928 6.604363 4.538187 46 H 5.807186 6.867847 8.445876 6.358142 4.011359 47 H 5.388584 6.974379 8.872161 7.525490 5.128718 48 H 6.710518 8.108405 9.923096 8.076572 5.683625 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945760 4.491570 0.000000 45 H 4.550932 7.164021 6.059296 1.779292 0.000000 46 H 3.530794 6.493093 6.136209 4.755740 4.369447 47 H 4.902369 6.922400 6.029080 4.927153 4.844573 48 H 3.520050 5.196622 4.635345 4.446888 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722978 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218424263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000025 0.000012 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2372. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3096 741. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2372. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2365 54. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000101 -0.000004206 -0.000002031 2 9 -0.000001153 -0.000001893 -0.000000543 3 9 0.000001931 0.000004338 0.000001562 4 8 0.000000807 0.000001355 0.000000253 5 7 -0.000002677 0.000001109 0.000001542 6 7 -0.000003071 0.000001805 0.000001802 7 7 -0.000004201 0.000003421 0.000002892 8 7 0.000000967 -0.000001247 -0.000000638 9 7 0.000001287 0.000001546 0.000000472 10 6 -0.000003900 0.000003132 0.000002697 11 6 -0.000003347 0.000001785 0.000001836 12 6 -0.000002027 -0.000000152 0.000000538 13 6 0.000000197 -0.000000170 0.000000095 14 6 0.000000799 -0.000001593 -0.000001143 15 6 0.000002851 -0.000001201 -0.000001521 16 6 0.000000482 -0.000002314 -0.000001302 17 6 0.000000002 -0.000004093 -0.000002073 18 6 0.000000386 -0.000002154 -0.000001245 19 6 0.000000798 0.000001057 -0.000000152 20 6 0.000000541 -0.000001408 -0.000000881 21 6 -0.000000202 -0.000002271 -0.000000944 22 6 0.000000056 -0.000001504 -0.000000729 23 6 0.000001050 0.000000059 -0.000000160 24 6 0.000001704 0.000000916 0.000000073 25 6 0.000001585 0.000000133 -0.000000410 26 6 0.000000170 0.000000752 0.000000356 27 6 0.000001107 0.000002228 0.000000738 28 6 0.000001303 0.000002835 0.000000884 29 6 0.000000448 0.000001869 0.000000828 30 6 -0.000000169 0.000000281 0.000000189 31 6 -0.000000454 -0.000000146 -0.000000131 32 1 -0.000004080 0.000004195 0.000003324 33 1 -0.000003540 0.000001312 0.000001761 34 1 0.000000669 0.000000849 0.000000255 35 1 0.000000302 -0.000002463 -0.000001307 36 1 -0.000000258 -0.000004926 -0.000002376 37 1 -0.000000885 -0.000003505 -0.000001442 38 1 -0.000000614 -0.000002098 -0.000000878 39 1 0.000002324 0.000002203 0.000000317 40 1 0.000002062 0.000000771 -0.000000262 41 1 0.000001536 0.000002980 0.000001055 42 1 0.000000748 0.000002358 0.000000942 43 1 -0.000000678 -0.000000546 -0.000000016 44 1 -0.000002632 -0.000001295 0.000000216 45 1 -0.000002218 -0.000000886 0.000000275 46 1 0.000003469 -0.000000214 -0.000001152 47 1 0.000003518 -0.000002249 -0.000002200 48 1 0.000003107 -0.000000753 -0.000001363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004926 RMS 0.000001856 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 0.000000096 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= -4.32D-11 DEPred=-1.60D-11 R= 2.71D+00 Trust test= 2.71D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-1.87577828D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00829 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90657 0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 -0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-5.276771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963376 7.933910 6.651606 2 9 0 -2.033467 10.791923 2.892971 3 9 0 2.330405 9.570809 -0.073292 4 8 0 1.107534 8.410803 4.416106 5 7 0 1.140019 11.152594 5.064390 6 7 0 2.168793 10.875859 5.890087 7 7 0 2.738556 12.508513 4.434592 8 7 0 -0.478884 7.355826 6.488333 9 7 0 3.707026 4.241779 12.056755 10 6 0 3.100329 11.713468 5.476430 11 6 0 1.500095 12.121383 4.200896 12 6 0 -0.086673 10.387060 5.130341 13 6 0 -0.047047 9.169775 4.171169 14 6 0 -1.327780 8.298340 4.357735 15 6 0 -1.293643 7.068932 3.440038 16 6 0 -1.457894 7.852532 5.790799 17 6 0 -2.195299 7.250052 8.027557 18 6 0 -0.874488 7.014094 7.766711 19 6 0 2.936092 4.714074 11.333950 20 6 0 0.108855 6.431825 8.698279 21 6 0 -0.140742 6.388263 10.075652 22 6 0 0.780858 5.823540 10.943001 23 6 0 1.975864 5.299607 10.436815 24 6 0 2.241312 5.347060 9.064448 25 6 0 1.310588 5.910843 8.204387 26 6 0 0.048634 9.668733 2.734312 27 6 0 1.163724 9.371487 1.952143 28 6 0 1.248220 9.869675 0.660837 29 6 0 0.260966 10.664968 0.101233 30 6 0 -0.856143 10.968352 0.872986 31 6 0 -0.940065 10.468447 2.161411 32 1 0 4.072638 11.757295 5.945502 33 1 0 0.833769 12.504646 3.439994 34 1 0 1.010900 8.011536 5.298129 35 1 0 -2.196969 8.913831 4.110629 36 1 0 -2.752130 7.041976 8.928878 37 1 0 -1.053438 6.815213 10.477726 38 1 0 0.587694 5.792785 12.009294 39 1 0 3.170560 4.941181 8.680849 40 1 0 1.505640 5.946074 7.138841 41 1 0 1.961082 8.762081 2.357459 42 1 0 0.371473 11.034101 -0.911199 43 1 0 -1.661401 11.585918 0.492867 44 1 0 -0.929888 11.037461 4.890404 45 1 0 -0.180518 10.044641 6.162659 46 1 0 -0.400401 6.477148 3.649343 47 1 0 -2.176715 6.447474 3.604232 48 1 0 -1.274027 7.375122 2.391679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812515 0.000000 3 F 8.713656 5.416015 0.000000 4 O 4.668746 4.225583 4.795386 0.000000 5 N 5.451333 3.862144 5.505891 2.817577 0.000000 6 N 5.964405 5.162242 6.106649 3.061926 1.347863 7 N 7.638990 5.300517 5.396083 4.410420 2.188717 8 N 2.556079 5.210578 7.473499 2.814929 4.366224 9 N 9.345679 12.642491 13.320349 9.083922 10.160810 10 C 7.241175 5.820599 5.998599 4.000390 2.080186 11 C 6.592684 3.995521 5.046140 3.737489 1.346785 12 C 4.075243 2.993283 5.795371 2.416992 1.447469 13 C 4.023047 2.865487 4.881450 1.403242 2.477608 14 C 2.840744 2.976824 5.885194 2.438608 3.838771 15 C 3.721608 3.835008 5.633525 2.918728 5.023696 16 C 1.736112 4.167579 7.189663 2.963591 4.262304 17 C 1.717803 6.239793 9.565128 5.029774 5.927440 18 C 2.540271 6.274438 8.847247 4.135911 5.337411 19 C 8.191179 11.527658 12.412893 8.053943 9.164486 20 C 3.985440 7.569782 9.577524 4.821900 6.045999 21 C 4.698976 8.635134 10.919534 6.138348 7.032208 22 C 6.073633 9.869561 11.738903 7.028585 7.942662 23 C 6.757474 10.156271 11.350384 6.832458 7.988682 24 C 6.293042 9.274017 10.067089 5.681466 7.135652 25 C 4.977016 7.951024 9.107983 4.543358 6.112661 26 C 5.237080 2.371049 3.619214 2.352039 2.970223 27 C 6.417517 3.622820 2.345904 2.645218 3.585942 28 C 7.574565 4.074608 1.341414 4.031147 4.587904 29 C 7.795026 3.615845 2.347386 4.941261 5.063935 30 C 6.858623 2.344687 3.605920 4.790697 4.646124 31 C 5.538910 1.354749 4.061481 3.675623 3.636220 32 H 8.038803 6.894520 6.636413 4.725453 3.121262 33 H 6.754583 3.384331 4.815651 4.217498 2.135532 34 H 4.199142 4.773207 5.746702 0.972994 3.152388 35 H 2.829167 2.244249 6.199511 3.356499 4.130037 36 H 2.454819 7.142181 10.642660 6.093915 6.854216 37 H 4.420242 8.619930 11.417867 6.630154 7.275187 38 H 6.774904 10.722369 12.778865 8.048649 8.790012 39 H 7.120352 9.737176 9.938526 5.872171 7.468836 40 H 4.915383 7.350847 8.113804 3.694140 5.616483 41 H 6.586034 4.512588 2.588242 2.256095 3.703535 42 H 8.827708 4.507116 2.584710 5.983616 6.025974 43 H 7.277525 2.555261 4.507296 5.756749 5.379084 44 H 4.107181 2.295194 6.117095 3.357883 2.080395 45 H 3.526833 3.831802 6.739164 2.716422 2.043911 46 H 4.207681 4.675071 5.557522 2.569205 5.122016 47 H 3.480634 4.404617 6.602541 3.911533 5.938934 48 H 4.616614 3.535898 4.887643 3.292836 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445079 6.412485 0.000000 9 N 9.187217 11.286018 7.630626 0.000000 10 C 1.319266 1.359560 5.729202 9.974713 0.000000 11 C 2.202693 1.318434 5.644401 11.343422 2.086656 12 C 2.429664 3.600910 3.344601 10.006590 3.469311 13 C 3.282583 4.356162 2.974247 10.027995 4.252065 14 C 4.606271 5.853764 2.479598 10.053848 5.702871 15 C 5.699465 6.843742 3.168319 10.356027 6.710112 16 C 4.722629 6.413085 1.300666 8.886852 5.981894 17 C 6.063048 8.056286 2.307917 7.753811 7.380652 18 C 5.262747 7.371957 1.381135 6.861521 6.567242 19 C 8.257843 10.411217 6.490063 1.157518 9.128474 20 C 5.646124 7.875309 2.466389 5.387253 6.872043 21 C 6.556784 8.807348 3.730868 4.830888 7.746947 22 C 7.279026 9.533144 4.876363 3.507830 8.363887 23 C 7.197537 9.411520 5.083732 2.596175 8.185808 24 C 6.375691 8.542203 4.250997 3.510536 7.358188 25 C 5.544716 7.731733 2.869673 4.834194 6.656980 26 C 3.988878 4.265089 4.440776 11.390505 4.583994 27 C 4.333671 4.299253 5.228582 11.614020 4.653591 28 C 5.404158 4.840020 6.577389 12.945497 5.479034 29 C 6.098780 5.321194 7.231379 14.002399 6.168799 30 C 5.859189 5.289517 6.687659 13.825555 6.115600 31 C 4.871757 4.781367 5.350080 12.581124 5.372543 32 H 2.098720 2.151035 6.354837 9.693507 1.080432 33 H 3.230820 2.148826 6.125829 12.279216 3.148068 34 H 3.145707 4.894210 2.016432 8.195071 4.254622 35 H 5.106457 6.114417 3.321546 10.946512 6.145303 36 H 6.938904 8.957079 3.349986 7.703597 8.245818 37 H 6.922286 9.127560 4.066649 5.637190 8.140003 38 H 8.110623 10.349073 5.836239 3.483978 9.167668 39 H 6.634175 8.688028 4.894494 3.489083 7.492470 40 H 5.128542 7.204072 2.519701 5.651247 6.210434 41 H 4.121973 4.353700 4.999510 10.842407 4.442584 42 H 7.036541 6.029466 8.306979 15.014306 6.979255 43 H 6.656167 5.978963 7.432203 14.713256 6.893928 44 H 3.259955 3.978597 4.038716 10.910493 4.128324 45 H 2.506887 4.192598 2.724851 9.139287 3.744310 46 H 5.565101 6.844489 2.972894 9.620416 6.558384 47 H 6.612047 7.847648 3.467819 10.532266 7.686547 48 H 6.028850 6.828325 4.173152 11.315583 6.889988 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332645 1.550279 0.000000 14 C 4.757850 2.549513 1.560284 0.000000 15 C 5.823327 3.914572 2.549921 1.534528 0.000000 16 C 5.431444 2.956398 2.519688 1.506435 2.483362 17 C 7.213123 4.762456 4.813737 3.913961 4.678795 18 C 6.666190 4.352930 4.273119 3.670951 4.347275 19 C 10.383197 8.933345 8.947504 8.927214 9.260122 20 C 7.384651 5.330319 5.292958 4.938433 5.479234 21 C 8.371008 6.359985 6.527520 6.144268 6.769333 22 C 9.253978 7.440790 7.598713 7.344162 7.883465 23 C 9.254711 7.635110 7.637322 7.540668 7.923072 24 C 8.372275 6.804287 6.617698 6.603152 6.862561 25 C 7.391526 5.607015 5.360099 5.240024 5.551775 26 C 3.205168 2.505046 1.524031 2.531402 3.009771 27 C 3.568188 3.563119 2.535888 3.625756 3.681608 28 C 4.203052 4.693196 3.806574 4.771994 4.693526 29 C 4.523695 5.048763 4.346820 5.122778 5.147416 30 C 4.237490 4.365209 3.842853 4.415300 4.688990 31 C 3.584142 3.090218 2.554047 3.111837 3.649193 32 H 3.129567 4.454425 5.178351 6.606807 7.553481 33 H 1.081597 2.861583 3.525878 4.817422 5.837197 34 H 4.281831 2.622200 1.931530 2.536932 3.106754 35 H 4.895387 2.768314 2.165949 1.093334 2.160866 36 H 8.138526 5.720413 5.872035 4.950007 5.679373 37 H 8.606659 6.502865 6.806574 6.303112 7.046356 38 H 10.092309 8.299526 8.558222 8.276062 8.865671 39 H 8.626455 7.271401 6.969305 7.084835 7.205729 40 H 6.838567 5.127562 4.648674 4.614756 4.772624 41 H 3.859492 3.810870 2.736482 3.877212 3.825174 42 H 5.346914 6.093338 5.429672 6.175235 6.117879 43 H 4.902168 5.042141 4.687621 5.084946 5.405944 44 H 2.748658 1.091605 2.187455 2.818659 4.240885 45 H 3.314488 1.091668 2.179275 2.761074 4.184084 46 H 5.981094 4.192755 2.765394 2.163006 1.091741 47 H 6.787355 4.713557 3.502546 2.171212 1.092239 48 H 5.787574 4.240501 2.809421 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610188 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026314 2.502250 3.721979 1.400483 22 C 5.972772 4.403664 3.774441 2.455359 2.420822 23 C 6.316137 5.196861 4.265375 1.438658 2.791083 24 C 5.538799 4.937615 3.764483 2.456426 2.420365 25 C 4.154522 3.757125 2.486619 3.724068 1.399826 26 C 3.861390 6.237283 5.764053 10.336336 6.786023 27 C 4.890336 7.259076 6.597030 10.623139 7.434023 28 C 6.140720 8.543350 7.946929 11.972655 8.815750 29 C 6.575366 8.973377 8.566077 12.990125 9.583936 30 C 5.852804 8.173553 7.947322 12.764356 9.096510 31 C 4.503734 6.807743 6.584546 11.500995 7.754044 32 H 6.771846 7.996076 7.091461 8.940586 7.186793 33 H 5.693872 7.604719 7.196165 11.288371 8.065619 34 H 2.522489 4.278943 3.262434 7.142182 3.856189 35 H 2.120273 4.255642 4.327226 9.806254 5.702956 36 H 3.489926 1.079692 2.208382 6.599952 2.934398 37 H 4.817354 2.737929 2.724184 4.589581 2.159709 38 H 6.862701 5.071775 4.650707 2.671082 3.405947 39 H 6.184734 5.877935 4.636272 2.673106 3.405342 40 H 3.772842 4.023322 2.683261 4.600321 2.149141 41 H 4.929959 7.191088 6.352630 9.895170 7.004772 42 H 7.641057 10.040355 9.644636 14.016551 10.657954 43 H 6.484418 8.709555 8.627260 13.634085 9.850242 44 H 3.351609 5.078136 4.946079 9.820912 6.065541 45 H 2.564237 3.917514 3.498399 8.054220 4.423296 46 H 2.756050 4.794560 4.179209 8.561180 5.074756 47 H 2.696658 4.495584 4.398077 9.428361 5.583313 48 H 3.437404 5.712050 5.401938 10.235745 6.524981 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407411 1.399561 0.000000 24 C 2.789412 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043172 9.094187 9.062672 7.972159 6.755441 27 C 8.751722 9.673161 9.446133 8.242699 7.147599 28 C 10.133518 11.059500 10.815948 9.594840 8.519471 29 C 10.860046 11.885018 11.770821 10.608541 9.453280 30 C 10.304274 11.426025 11.472652 10.406401 9.166381 31 C 8.939912 10.082315 10.183411 9.165244 7.896502 32 H 7.977294 8.427352 8.140645 7.360210 6.849269 33 H 9.076991 10.046646 10.108040 9.211227 8.148928 34 H 5.175521 6.058451 5.889975 4.774778 3.598480 35 H 6.796179 8.068374 8.396176 7.547219 6.170878 36 H 2.926052 4.245383 5.259624 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344050 9.150928 8.790047 7.531573 6.537527 42 H 11.939727 12.955293 12.815456 11.634100 10.498744 43 H 11.007170 12.180925 12.313793 11.297191 10.025304 44 H 7.008894 8.169796 8.492882 7.736913 6.502648 45 H 5.355576 6.449311 6.740456 6.029337 4.845651 46 H 6.432167 7.417549 7.287181 6.130180 4.898633 47 H 6.784391 7.936880 8.077480 7.109418 5.797471 48 H 7.829538 8.930569 8.921533 7.810025 6.527780 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555758 5.486417 6.282367 7.062400 7.116581 33 H 3.026025 3.484144 3.852084 3.854846 3.435918 34 H 3.200846 3.615030 5.001348 5.883096 5.640079 35 H 2.739865 4.020294 4.968303 5.018285 4.062167 36 H 7.288126 8.332788 9.610368 10.006604 9.160162 37 H 8.325719 9.172562 10.535591 11.145397 10.466065 38 H 10.066720 10.690425 12.076622 12.870385 12.364809 39 H 8.213250 8.302438 9.607603 10.716216 10.653818 40 H 5.948188 6.225126 7.577959 8.564176 8.370318 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734896 3.973922 4.898685 4.949044 4.018688 45 H 3.456498 4.470857 5.686998 6.109058 5.412055 46 H 3.350392 3.701914 4.812313 5.528501 5.299695 47 H 4.010667 4.736853 5.666147 6.000045 5.444442 48 H 2.669734 3.181398 3.947194 4.292486 3.923309 31 32 33 34 35 31 C 0.000000 32 H 6.411526 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436403 4.880988 4.865396 0.000000 35 H 2.792149 7.124606 4.746480 3.537614 0.000000 36 H 7.798903 8.815454 8.533890 5.318155 5.198804 37 H 9.084056 8.440491 9.244505 5.702711 6.800866 38 H 11.008027 9.191833 10.887724 7.081080 8.937794 39 H 9.484249 7.399681 9.493848 5.053119 8.091923 40 H 7.155987 6.464042 7.559613 2.810538 5.629117 41 H 3.371464 5.128746 4.055800 3.180204 4.515088 42 H 3.388367 7.825343 4.616178 6.935454 6.025878 43 H 2.133801 7.914531 3.969319 6.558044 4.529358 44 H 2.787702 5.163009 2.714186 3.617889 2.592942 45 H 4.094693 4.590172 3.807008 2.510060 3.091218 46 H 4.293675 7.291116 6.156114 2.657934 3.062330 47 H 4.447388 8.528198 6.766042 3.934014 2.517889 48 H 3.119811 7.773026 5.643916 3.751448 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309958 0.000000 38 H 4.712097 2.466652 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481845 0.000000 41 H 8.267809 8.877858 10.191213 7.486479 5.567669 42 H 11.068924 12.228533 13.944794 11.703245 9.590491 43 H 9.643826 11.082719 13.086134 11.599285 9.273994 44 H 5.966049 7.004343 8.971526 8.267150 6.075318 45 H 4.825054 5.459945 7.269908 6.604264 4.538096 46 H 5.807164 6.867865 8.445914 6.358224 4.011437 47 H 5.388542 6.974374 8.872183 7.525576 5.128801 48 H 6.710495 8.108410 9.923120 8.076637 5.683685 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466640 5.945767 4.491575 0.000000 45 H 4.550929 7.164021 6.059298 1.779292 0.000000 46 H 3.530790 6.493085 6.136204 4.755738 4.369452 47 H 4.902367 6.922394 6.029076 4.927149 4.844580 48 H 3.520050 5.196615 4.635338 4.446885 4.747882 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367494 0.0722982 0.0649761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217382123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000044 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3227 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3023 2457. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000270 -0.000004502 -0.000002276 2 9 -0.000001235 -0.000001751 -0.000000568 3 9 0.000002056 0.000004383 0.000001455 4 8 0.000000638 0.000001106 0.000000565 5 7 -0.000003291 0.000001129 0.000001237 6 7 -0.000002830 0.000002275 0.000001952 7 7 -0.000003813 0.000002770 0.000002817 8 7 0.000000490 -0.000001405 -0.000001275 9 7 0.000001074 0.000001613 0.000000240 10 6 -0.000003432 0.000003492 0.000002902 11 6 -0.000003927 0.000001764 0.000002335 12 6 -0.000001886 -0.000000810 0.000000253 13 6 -0.000000471 0.000000472 -0.000000044 14 6 0.000001235 -0.000001502 -0.000000874 15 6 0.000002899 -0.000001098 -0.000001322 16 6 0.000000629 -0.000002131 -0.000001233 17 6 -0.000000053 -0.000003640 -0.000001710 18 6 0.000000512 -0.000002428 -0.000001244 19 6 0.000001301 0.000000807 0.000000344 20 6 0.000000667 -0.000001494 -0.000000901 21 6 -0.000000091 -0.000002259 -0.000001180 22 6 0.000000183 -0.000001546 -0.000000855 23 6 0.000000795 0.000000144 -0.000000200 24 6 0.000001472 0.000000970 0.000000044 25 6 0.000001406 0.000000164 -0.000000355 26 6 0.000000365 0.000000477 0.000000076 27 6 0.000000990 0.000002229 0.000000845 28 6 0.000000885 0.000002830 0.000001298 29 6 0.000000870 0.000001856 0.000000535 30 6 -0.000000250 0.000000239 0.000000261 31 6 -0.000000311 -0.000000472 0.000000107 32 1 -0.000004058 0.000004248 0.000003349 33 1 -0.000003445 0.000001377 0.000001676 34 1 0.000000706 0.000000895 0.000000110 35 1 0.000000346 -0.000002482 -0.000001367 36 1 -0.000000272 -0.000004844 -0.000002254 37 1 -0.000000947 -0.000003386 -0.000001409 38 1 -0.000000551 -0.000002071 -0.000000856 39 1 0.000002337 0.000002136 0.000000355 40 1 0.000002028 0.000000780 -0.000000287 41 1 0.000001473 0.000003139 0.000000989 42 1 0.000000713 0.000002363 0.000000956 43 1 -0.000000798 -0.000000512 -0.000000066 44 1 -0.000002613 -0.000001230 0.000000090 45 1 -0.000002146 -0.000000779 0.000000269 46 1 0.000003431 -0.000000178 -0.000001216 47 1 0.000003486 -0.000002327 -0.000002220 48 1 0.000003164 -0.000000810 -0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004844 RMS 0.000001855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000531 RMS 0.000000119 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 5.18D-11 DEPred=-5.28D-11 R=-9.82D-01 Trust test=-9.82D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.24552759D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48931 0.51069 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.28078 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 0.00000 3.24618 R3 2.56010 0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 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-0.00000 -0.00000 0.00000 0.00000 -0.00031 D98 -3.13493 0.00000 -0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 -0.00000 0.00000 0.00000 0.00000 3.13849 D100 0.00387 0.00000 -0.00000 0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 0.00000 0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 0.00000 -0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 0.00000 -0.00000 0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 -0.00000 -0.00000 -0.00000 3.10530 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 -0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.244786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963363 7.933951 6.651621 2 9 0 -2.033475 10.791908 2.892953 3 9 0 2.330420 9.570810 -0.073282 4 8 0 1.107535 8.410820 4.416116 5 7 0 1.140002 11.152609 5.064392 6 7 0 2.168767 10.875886 5.890106 7 7 0 2.738545 12.508523 4.434598 8 7 0 -0.478884 7.355821 6.488331 9 7 0 3.707020 4.241733 12.056733 10 6 0 3.100307 11.713491 5.476450 11 6 0 1.500086 12.121390 4.200892 12 6 0 -0.086689 10.387072 5.130335 13 6 0 -0.047049 9.169782 4.171169 14 6 0 -1.327777 8.298338 4.357736 15 6 0 -1.293626 7.068925 3.440048 16 6 0 -1.457891 7.852539 5.790802 17 6 0 -2.195286 7.250093 8.027573 18 6 0 -0.874482 7.014106 7.766715 19 6 0 2.936088 4.714037 11.333933 20 6 0 0.108859 6.431826 8.698278 21 6 0 -0.140727 6.388274 10.075653 22 6 0 0.780870 5.823540 10.942998 23 6 0 1.975863 5.299583 10.436803 24 6 0 2.241300 5.347025 9.064434 25 6 0 1.310578 5.910820 8.204378 26 6 0 0.048634 9.668732 2.734310 27 6 0 1.163730 9.371489 1.952149 28 6 0 1.248228 9.869672 0.660840 29 6 0 0.260971 10.664954 0.101227 30 6 0 -0.856144 10.968333 0.872973 31 6 0 -0.940068 10.468436 2.161400 32 1 0 4.072610 11.757326 5.945533 33 1 0 0.833770 12.504644 3.439977 34 1 0 1.010897 8.011548 5.298136 35 1 0 -2.196969 8.913821 4.110623 36 1 0 -2.752113 7.042035 8.928900 37 1 0 -1.053412 6.815242 10.477733 38 1 0 0.587715 5.792793 12.009292 39 1 0 3.170537 4.941129 8.680829 40 1 0 1.505621 5.946043 7.138831 41 1 0 1.961090 8.762092 2.357472 42 1 0 0.371481 11.034083 -0.911207 43 1 0 -1.661404 11.585892 0.492847 44 1 0 -0.929903 11.037469 4.890386 45 1 0 -0.180542 10.044658 6.162654 46 1 0 -0.400380 6.477149 3.649361 47 1 0 -2.176694 6.447461 3.604242 48 1 0 -1.274006 7.375107 2.391687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812504 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668736 4.225583 4.795386 0.000000 5 N 5.451299 3.862151 5.505895 2.817575 0.000000 6 N 5.964364 5.162249 6.106664 3.061929 1.347863 7 N 7.638956 5.300529 5.396082 4.410409 2.188717 8 N 2.556078 5.210585 7.473496 2.814929 4.366234 9 N 9.345680 12.642506 13.320337 9.083922 10.160839 10 C 7.241136 5.820609 5.998611 4.000386 2.080186 11 C 6.592655 3.995533 5.046135 3.737479 1.346784 12 C 4.075214 2.993284 5.795371 2.416992 1.447469 13 C 4.023035 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885194 2.438607 3.838770 15 C 3.721626 3.835009 5.633527 2.918726 5.023696 16 C 1.736111 4.167579 7.189662 2.963588 4.262298 17 C 1.717803 6.239789 9.565124 5.029765 5.927413 18 C 2.540270 6.274441 8.847242 4.135905 5.337406 19 C 8.191179 11.527672 12.412882 8.053943 9.164512 20 C 3.985440 7.569790 9.577517 4.821896 6.046006 21 C 4.698977 8.635142 10.919523 6.138339 7.032204 22 C 6.073634 9.869572 11.738891 7.028578 7.942667 23 C 6.757474 10.156284 11.350374 6.832457 7.988704 24 C 6.293041 9.274030 10.067083 5.681472 7.135685 25 C 4.977015 7.951034 9.107978 4.543364 6.112689 26 C 5.237072 2.371049 3.619214 2.352039 2.970229 27 C 6.417512 3.622820 2.345904 2.645218 3.585946 28 C 7.574562 4.074608 1.341414 4.031147 4.587910 29 C 7.795023 3.615845 2.347386 4.941261 5.063942 30 C 6.858617 2.344686 3.605920 4.790697 4.646133 31 C 5.538901 1.354749 4.061480 3.675623 3.636228 32 H 8.038760 6.894531 6.636431 4.725451 3.121263 33 H 6.754562 3.384345 4.815634 4.217486 2.135532 34 H 4.199129 4.773208 5.746702 0.972994 3.152391 35 H 2.829166 2.244250 6.199512 3.356499 4.130039 36 H 2.454820 7.142174 10.642656 6.093904 6.854181 37 H 4.420244 8.619936 11.417855 6.630141 7.275169 38 H 6.774906 10.722380 12.778851 8.048639 8.790010 39 H 7.120351 9.737191 9.938522 5.872181 7.468881 40 H 4.915381 7.350857 8.113804 3.694154 5.616521 41 H 6.586029 4.512588 2.588242 2.256095 3.703536 42 H 8.827705 4.507116 2.584710 5.983616 6.025982 43 H 7.277519 2.555261 4.507296 5.756749 5.379093 44 H 4.107156 2.295193 6.117091 3.357882 2.080395 45 H 3.526793 3.831800 6.739166 2.716425 2.043911 46 H 4.207698 4.675072 5.557525 2.569203 5.122014 47 H 3.480664 4.404618 6.602543 3.911531 5.938933 48 H 4.616630 3.535901 4.887645 3.292834 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445085 6.412488 0.000000 9 N 9.187247 11.286041 7.630625 0.000000 10 C 1.319266 1.359560 5.729206 9.974739 0.000000 11 C 2.202693 1.318435 5.644409 11.343447 2.086656 12 C 2.429665 3.600910 3.344616 10.006619 3.469312 13 C 3.282586 4.356159 2.974253 10.028003 4.252066 14 C 4.606270 5.853762 2.479596 10.053845 5.702869 15 C 5.699465 6.843739 3.168304 10.356001 6.710110 16 C 4.722619 6.413077 1.300666 8.886851 5.981884 17 C 6.063011 8.056255 2.307917 7.753811 7.380614 18 C 5.262734 7.371946 1.381134 6.861521 6.567228 19 C 8.257870 10.411237 6.490062 1.157518 9.128496 20 C 5.646125 7.875308 2.466389 5.387253 6.872040 21 C 6.556769 8.807335 3.730868 4.830888 7.746929 22 C 7.279023 9.533140 4.876363 3.507831 8.363878 23 C 7.197557 9.411534 5.083731 2.596175 8.185823 24 C 6.375729 8.542230 4.250996 3.510536 7.358221 25 C 5.544747 7.731754 2.869672 4.834194 6.657005 26 C 3.988889 4.265093 4.440778 11.390509 4.584003 27 C 4.333684 4.299253 5.228581 11.614016 4.653601 28 C 5.404172 4.840024 6.577387 12.945492 5.479048 29 C 6.098794 5.321205 7.231380 14.002399 6.168815 30 C 5.859202 5.289531 6.687662 13.825560 6.115616 31 C 4.871767 4.781378 5.350084 12.581132 5.372555 32 H 2.098721 2.151035 6.354838 9.693532 1.080432 33 H 3.230820 2.148826 6.125839 12.279241 3.148068 34 H 3.145715 4.894206 2.016429 8.195073 4.254623 35 H 5.106457 6.114420 3.321548 10.946514 6.145304 36 H 6.938857 8.957040 3.349986 7.703599 8.245770 37 H 6.922253 9.127534 4.066649 5.637190 8.139967 38 H 8.110610 10.349062 5.836239 3.483978 9.167650 39 H 6.634231 8.688070 4.894492 3.489082 7.492522 40 H 5.128589 7.204105 2.519699 5.651247 6.210475 41 H 4.121985 4.353692 4.999507 10.842398 4.442589 42 H 7.036556 6.029477 8.306979 15.014304 6.979273 43 H 6.656180 5.978980 7.432207 14.713264 6.893945 44 H 3.259954 3.978600 4.038735 10.910528 4.128325 45 H 2.506885 4.192598 2.724870 9.139325 3.744309 46 H 5.565100 6.844481 2.972874 9.620381 6.558380 47 H 6.612045 7.847645 3.467802 10.532233 7.686545 48 H 6.028853 6.828324 4.173139 11.315555 6.889990 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332641 1.550278 0.000000 14 C 4.757850 2.549513 1.560284 0.000000 15 C 5.823325 3.914571 2.549920 1.534528 0.000000 16 C 5.431439 2.956395 2.519686 1.506435 2.483361 17 C 7.213099 4.762438 4.813728 3.913962 4.678804 18 C 6.666184 4.352932 4.273118 3.670949 4.347268 19 C 10.383219 8.933372 8.947511 8.927210 9.260097 20 C 7.384655 5.330331 5.292961 4.938431 5.479220 21 C 8.371003 6.359990 6.527518 6.144267 6.769322 22 C 9.253981 7.440802 7.598714 7.344161 7.883450 23 C 9.254729 7.635134 7.637329 7.540665 7.923050 24 C 8.372303 6.804318 6.617708 6.603148 6.862533 25 C 7.391548 5.607042 5.360108 5.240021 5.551750 26 C 3.205169 2.505047 1.524031 2.531402 3.009771 27 C 3.568184 3.563119 2.535887 3.625757 3.681609 28 C 4.203051 4.693196 3.806574 4.771995 4.693528 29 C 4.523701 5.048763 4.346820 5.122779 5.147419 30 C 4.237500 4.365209 3.842853 4.415301 4.688992 31 C 3.584151 3.090219 2.554047 3.111838 3.649194 32 H 3.129567 4.454426 5.178353 6.606805 7.553479 33 H 1.081597 2.861584 3.525874 4.817424 5.837196 34 H 4.281828 2.622206 1.931531 2.536927 3.106744 35 H 4.895392 2.768314 2.165949 1.093334 2.160867 36 H 8.138495 5.720389 5.872025 4.950007 5.679385 37 H 8.606642 6.502861 6.806569 6.303112 7.046352 38 H 10.092307 8.299534 8.558221 8.276060 8.865658 39 H 8.626494 7.271439 6.969319 7.084831 7.205696 40 H 6.838598 5.127596 4.648688 4.614751 4.772593 41 H 3.859483 3.810870 2.736482 3.877212 3.825175 42 H 5.346919 6.093338 5.429672 6.175236 6.117882 43 H 4.902182 5.042142 4.687621 5.084947 5.405946 44 H 2.748661 1.091605 2.187454 2.818662 4.240887 45 H 3.314489 1.091668 2.179275 2.761070 4.184080 46 H 5.981088 4.192753 2.765394 2.163005 1.091741 47 H 6.787354 4.713556 3.502545 2.171211 1.092239 48 H 5.787574 4.240501 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403665 3.774442 2.455359 2.420822 23 C 6.316136 5.196861 4.265375 1.438658 2.791084 24 C 5.538798 4.937615 3.764483 2.456426 2.420365 25 C 4.154521 3.757126 2.486619 3.724069 1.399826 26 C 3.861389 6.237277 5.764051 10.336339 6.786023 27 C 4.890335 7.259070 6.597026 10.623135 7.434019 28 C 6.140719 8.543345 7.946925 11.972650 8.815745 29 C 6.575366 8.973374 8.566076 12.990125 9.583935 30 C 5.852804 8.173550 7.947322 12.764362 9.096512 31 C 4.503734 6.807738 6.584547 11.501002 7.754047 32 H 6.771834 7.996034 7.091442 8.940606 7.186785 33 H 5.693871 7.604704 7.196165 11.288393 8.065627 34 H 2.522482 4.278931 3.262426 7.142183 3.856185 35 H 2.120273 4.255642 4.327228 9.806257 5.702958 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817355 2.737930 2.724185 4.589581 2.159709 38 H 6.862701 5.071775 4.650707 2.671082 3.405947 39 H 6.184732 5.877935 4.636272 2.673106 3.405342 40 H 3.772839 4.023322 2.683261 4.600321 2.149141 41 H 4.929958 7.191082 6.352625 9.895162 7.004765 42 H 7.641057 10.040352 9.644635 14.016549 10.657953 43 H 6.484418 8.709552 8.627262 13.634093 9.850246 44 H 3.351611 5.078125 4.946088 9.820945 6.065560 45 H 2.564231 3.917488 3.498401 8.054255 4.423313 46 H 2.756048 4.794567 4.179199 8.561146 5.074736 47 H 2.696659 4.495600 4.398071 9.428331 5.583296 48 H 3.437404 5.712057 5.401932 10.235719 6.524967 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407411 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043170 9.094187 9.062675 7.972165 6.755446 27 C 8.751715 9.673153 9.446129 8.242698 7.147599 28 C 10.133511 11.059493 10.815943 9.594838 8.519470 29 C 10.860043 11.885015 11.770820 10.608542 9.453281 30 C 10.304275 11.426028 11.472656 10.406407 9.166386 31 C 8.939915 10.082319 10.183418 9.165251 7.896509 32 H 7.977268 8.427337 8.140657 7.360244 6.849294 33 H 9.076994 10.046654 10.108059 9.211252 8.148949 34 H 5.175512 6.058445 5.889976 4.774785 3.598487 35 H 6.796183 8.068377 8.396178 7.547219 6.170878 36 H 2.926052 4.245384 5.259626 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150391 1.084083 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344038 9.150916 8.790039 7.531570 6.537525 42 H 11.939723 12.955290 12.815455 11.634100 10.498744 43 H 11.007174 12.180931 12.313800 11.297198 10.025310 44 H 7.008909 8.169817 8.492912 7.736947 6.502678 45 H 5.355585 6.449329 6.740488 6.029378 4.845688 46 H 6.432150 7.417526 7.287151 6.130144 4.898600 47 H 6.784381 7.936863 8.077453 7.109383 5.797439 48 H 7.829527 8.930554 8.921510 7.809997 6.527755 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555768 5.486430 6.282384 7.062420 7.116599 33 H 3.026021 3.484130 3.852072 3.854842 3.435923 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288118 8.332781 9.610363 10.006599 9.160157 37 H 8.325714 9.172552 10.535582 11.145393 10.466064 38 H 10.066717 10.690416 12.076613 12.870382 12.364811 39 H 8.213258 8.302441 9.607603 10.716218 10.653825 40 H 5.948196 6.225131 7.577961 8.564178 8.370323 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973919 4.898681 4.949040 4.018685 45 H 3.456499 4.470859 5.686999 6.109059 5.412055 46 H 3.350393 3.701916 4.812316 5.528504 5.299697 47 H 4.010667 4.736854 5.666148 6.000048 5.444444 48 H 2.669734 3.181398 3.947196 4.292489 3.923312 31 32 33 34 35 31 C 0.000000 32 H 6.411540 0.000000 33 H 2.987876 4.162497 0.000000 34 H 4.436404 4.880990 4.865392 0.000000 35 H 2.792149 7.124608 4.746488 3.537611 0.000000 36 H 7.798897 8.815400 8.533869 5.318142 5.198804 37 H 9.084056 8.440446 9.244499 5.702696 6.800871 38 H 11.008030 9.191806 10.887728 7.081071 8.937799 39 H 9.484259 7.399738 9.493881 5.053131 8.091922 40 H 7.155994 6.464086 7.559639 2.810555 5.629114 41 H 3.371464 5.128755 4.055782 3.180203 4.515088 42 H 3.388367 7.825364 4.616175 6.935454 6.025879 43 H 2.133801 7.914550 3.969330 6.558044 4.529359 44 H 2.787700 5.163010 2.714191 3.617895 2.592945 45 H 4.094692 4.590171 3.807010 2.510070 3.091214 46 H 4.293677 7.291112 6.156108 2.657921 3.062330 47 H 4.447389 8.528194 6.766043 3.934003 2.517889 48 H 3.119812 7.773028 5.643915 3.751438 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309957 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746982 4.295629 4.958571 2.481845 0.000000 41 H 8.267802 8.877843 10.191198 7.486480 5.567673 42 H 11.068920 12.228528 13.944790 11.703246 9.590492 43 H 9.643821 11.082722 13.086139 11.599293 9.273999 44 H 5.966031 7.004349 8.971544 8.267190 6.075352 45 H 4.825022 5.459940 7.269921 6.604313 4.538140 46 H 5.807174 6.867855 8.445893 6.358182 4.011398 47 H 5.388563 6.974375 8.872170 7.525533 5.128760 48 H 6.710506 8.108407 9.923107 8.076604 5.683654 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945763 4.491572 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530791 6.493089 6.136206 4.755739 4.369450 47 H 4.902368 6.922397 6.029078 4.927152 4.844576 48 H 3.520049 5.196618 4.635341 4.446887 4.747879 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218579230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000024 0.000011 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2397 623. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000057 -0.000004280 -0.000002127 2 9 -0.000001149 -0.000001861 -0.000000589 3 9 0.000001996 0.000004359 0.000001516 4 8 0.000000772 0.000001283 0.000000358 5 7 -0.000002848 0.000001151 0.000001419 6 7 -0.000003006 0.000001984 0.000001867 7 7 -0.000004105 0.000003173 0.000002854 8 7 0.000000780 -0.000001334 -0.000000873 9 7 0.000001191 0.000001583 0.000000367 10 6 -0.000003743 0.000003256 0.000002805 11 6 -0.000003559 0.000001742 0.000001993 12 6 -0.000001913 -0.000000382 0.000000430 13 6 -0.000000070 0.000000034 0.000000016 14 6 0.000000924 -0.000001567 -0.000001035 15 6 0.000002842 -0.000001151 -0.000001436 16 6 0.000000511 -0.000002273 -0.000001285 17 6 -0.000000036 -0.000003920 -0.000001941 18 6 0.000000477 -0.000002258 -0.000001243 19 6 0.000001171 0.000000845 0.000000211 20 6 0.000000574 -0.000001434 -0.000000858 21 6 -0.000000173 -0.000002243 -0.000001075 22 6 -0.000000044 -0.000001445 -0.000000749 23 6 0.000000906 0.000000121 -0.000000263 24 6 0.000001638 0.000000931 -0.000000067 25 6 0.000001488 0.000000154 -0.000000402 26 6 0.000000226 0.000000686 0.000000229 27 6 0.000001067 0.000002223 0.000000802 28 6 0.000001189 0.000002803 0.000001053 29 6 0.000000573 0.000001891 0.000000696 30 6 -0.000000235 0.000000252 0.000000269 31 6 -0.000000437 -0.000000241 -0.000000026 32 1 -0.000004060 0.000004221 0.000003345 33 1 -0.000003503 0.000001332 0.000001721 34 1 0.000000673 0.000000861 0.000000215 35 1 0.000000335 -0.000002475 -0.000001331 36 1 -0.000000264 -0.000004888 -0.000002319 37 1 -0.000000888 -0.000003464 -0.000001427 38 1 -0.000000578 -0.000002095 -0.000000823 39 1 0.000002352 0.000002159 0.000000337 40 1 0.000002054 0.000000769 -0.000000269 41 1 0.000001520 0.000003040 0.000001030 42 1 0.000000740 0.000002364 0.000000930 43 1 -0.000000713 -0.000000542 -0.000000037 44 1 -0.000002655 -0.000001257 0.000000152 45 1 -0.000002200 -0.000000857 0.000000303 46 1 0.000003467 -0.000000207 -0.000001173 47 1 0.000003527 -0.000002266 -0.000002211 48 1 0.000003130 -0.000000777 -0.000001357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004888 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000019 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= -9.28D-11 DEPred=-4.24D-11 R= 2.19D+00 Trust test= 2.19D+00 RLast= 7.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.26532230D-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= 2.44616929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85650 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 -0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 -0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 -0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 0.00000 0.00000 0.00000 0.00000 2.10563 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 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2.12474 A78 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 A79 2.12511 -0.00000 0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A82 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A83 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D2 3.12150 -0.00000 0.00000 -0.00000 -0.00000 3.12150 D3 0.00742 0.00000 0.00000 0.00000 0.00000 0.00742 D4 -3.11002 0.00000 0.00000 0.00000 0.00000 -3.11002 D5 1.18026 0.00000 0.00000 0.00000 0.00000 1.18026 D6 -0.94346 -0.00000 0.00000 0.00000 0.00000 -0.94346 D7 -3.03979 -0.00000 0.00000 0.00000 0.00000 -3.03979 D8 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D9 3.08010 0.00000 0.00000 0.00000 0.00000 3.08010 D10 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D11 3.13775 -0.00000 0.00000 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0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.454310D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963363 7.933954 6.651623 2 9 0 -2.033476 10.791907 2.892951 3 9 0 2.330422 9.570810 -0.073281 4 8 0 1.107535 8.410821 4.416117 5 7 0 1.140002 11.152610 5.064391 6 7 0 2.168765 10.875888 5.890106 7 7 0 2.738545 12.508522 4.434596 8 7 0 -0.478884 7.355821 6.488332 9 7 0 3.707021 4.241730 12.056732 10 6 0 3.100306 11.713493 5.476450 11 6 0 1.500087 12.121389 4.200889 12 6 0 -0.086689 10.387073 5.130334 13 6 0 -0.047050 9.169783 4.171169 14 6 0 -1.327777 8.298339 4.357737 15 6 0 -1.293626 7.068925 3.440049 16 6 0 -1.457892 7.852540 5.790803 17 6 0 -2.195286 7.250094 8.027574 18 6 0 -0.874482 7.014107 7.766716 19 6 0 2.936089 4.714035 11.333932 20 6 0 0.108859 6.431825 8.698279 21 6 0 -0.140727 6.388272 10.075653 22 6 0 0.780870 5.823536 10.942997 23 6 0 1.975863 5.299581 10.436803 24 6 0 2.241301 5.347026 9.064434 25 6 0 1.310578 5.910822 8.204378 26 6 0 0.048634 9.668731 2.734310 27 6 0 1.163730 9.371489 1.952149 28 6 0 1.248230 9.869671 0.660840 29 6 0 0.260972 10.664953 0.101227 30 6 0 -0.856143 10.968332 0.872972 31 6 0 -0.940068 10.468435 2.161399 32 1 0 4.072609 11.757328 5.945534 33 1 0 0.833771 12.504641 3.439973 34 1 0 1.010896 8.011549 5.298137 35 1 0 -2.196969 8.913822 4.110624 36 1 0 -2.752112 7.042038 8.928902 37 1 0 -1.053414 6.815238 10.477734 38 1 0 0.587715 5.792788 12.009291 39 1 0 3.170538 4.941131 8.680828 40 1 0 1.505622 5.946046 7.138831 41 1 0 1.961091 8.762092 2.357473 42 1 0 0.371482 11.034082 -0.911207 43 1 0 -1.661404 11.585890 0.492845 44 1 0 -0.929904 11.037470 4.890385 45 1 0 -0.180543 10.044660 6.162653 46 1 0 -0.400380 6.477149 3.649362 47 1 0 -2.176694 6.447461 3.604244 48 1 0 -1.274007 7.375107 2.391688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812504 0.000000 3 F 8.713655 5.416015 0.000000 4 O 4.668736 4.225583 4.795385 0.000000 5 N 5.451298 3.862152 5.505894 2.817574 0.000000 6 N 5.964363 5.162250 6.106664 3.061930 1.347863 7 N 7.638955 5.300530 5.396079 4.410408 2.188717 8 N 2.556078 5.210586 7.473496 2.814929 4.366235 9 N 9.345680 12.642508 13.320335 9.083922 10.160841 10 C 7.241134 5.820610 5.998610 4.000386 2.080186 11 C 6.592654 3.995534 5.046131 3.737477 1.346784 12 C 4.075213 2.993284 5.795370 2.416992 1.447469 13 C 4.023034 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885195 2.438607 3.838770 15 C 3.721627 3.835008 5.633528 2.918727 5.023696 16 C 1.736111 4.167580 7.189663 2.963588 4.262298 17 C 1.717803 6.239789 9.565124 5.029765 5.927413 18 C 2.540270 6.274442 8.847242 4.135905 5.337407 19 C 8.191179 11.527673 12.412880 8.053943 9.164514 20 C 3.985440 7.569791 9.577516 4.821896 6.046007 21 C 4.698977 8.635144 10.919524 6.138340 7.032207 22 C 6.073634 9.869574 11.738891 7.028578 7.942671 23 C 6.757474 10.156286 11.350373 6.832456 7.988706 24 C 6.293041 9.274030 10.067081 5.681471 7.135686 25 C 4.977016 7.951034 9.107976 4.543362 6.112689 26 C 5.237072 2.371049 3.619214 2.352039 2.970229 27 C 6.417512 3.622820 2.345904 2.645218 3.585945 28 C 7.574562 4.074608 1.341414 4.031147 4.587909 29 C 7.795023 3.615845 2.347386 4.941261 5.063941 30 C 6.858617 2.344686 3.605920 4.790696 4.646132 31 C 5.538901 1.354749 4.061481 3.675623 3.636228 32 H 8.038759 6.894532 6.636431 4.725452 3.121263 33 H 6.754562 3.384346 4.815628 4.217484 2.135532 34 H 4.199128 4.773208 5.746701 0.972994 3.152392 35 H 2.829166 2.244250 6.199513 3.356499 4.130039 36 H 2.454820 7.142174 10.642656 6.093904 6.854181 37 H 4.420244 8.619939 11.417856 6.630142 7.275174 38 H 6.774906 10.722382 12.778851 8.048640 8.790015 39 H 7.120351 9.737190 9.938519 5.872180 7.468880 40 H 4.915381 7.350855 8.113801 3.694152 5.616519 41 H 6.586029 4.512588 2.588242 2.256095 3.703535 42 H 8.827706 4.507116 2.584710 5.983616 6.025981 43 H 7.277519 2.555261 4.507296 5.756749 5.379093 44 H 4.107156 2.295194 6.117090 3.357882 2.080395 45 H 3.526792 3.831800 6.739165 2.716425 2.043911 46 H 4.207699 4.675071 5.557526 2.569203 5.122013 47 H 3.480665 4.404618 6.602544 3.911531 5.938933 48 H 4.616631 3.535899 4.887646 3.292834 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445086 6.412489 0.000000 9 N 9.187250 11.286043 7.630625 0.000000 10 C 1.319266 1.359560 5.729207 9.974741 0.000000 11 C 2.202693 1.318435 5.644409 11.343449 2.086656 12 C 2.429665 3.600909 3.344617 10.006621 3.469312 13 C 3.282587 4.356158 2.974253 10.028003 4.252066 14 C 4.606270 5.853762 2.479596 10.053845 5.702869 15 C 5.699465 6.843738 3.168303 10.356000 6.710110 16 C 4.722619 6.413077 1.300666 8.886852 5.981884 17 C 6.063010 8.056255 2.307917 7.753812 7.380614 18 C 5.262734 7.371946 1.381134 6.861521 6.567228 19 C 8.257872 10.411239 6.490062 1.157518 9.128498 20 C 5.646126 7.875309 2.466389 5.387253 6.872041 21 C 6.556772 8.807338 3.730868 4.830888 7.746932 22 C 7.279026 9.533143 4.876363 3.507831 8.363881 23 C 7.197559 9.411536 5.083731 2.596176 8.185825 24 C 6.375730 8.542229 4.250995 3.510536 7.358221 25 C 5.544747 7.731753 2.869671 4.834194 6.657005 26 C 3.988889 4.265092 4.440778 11.390509 4.584003 27 C 4.333684 4.299251 5.228581 11.614015 4.653601 28 C 5.404173 4.840021 6.577387 12.945490 5.479047 29 C 6.098795 5.321203 7.231380 14.002398 6.168815 30 C 5.859203 5.289531 6.687662 13.825561 6.115616 31 C 4.871768 4.781378 5.350085 12.581133 5.372556 32 H 2.098721 2.151035 6.354839 9.693534 1.080432 33 H 3.230820 2.148826 6.125839 12.279242 3.148068 34 H 3.145716 4.894205 2.016429 8.195073 4.254623 35 H 5.106457 6.114420 3.321548 10.946515 6.145304 36 H 6.938856 8.957040 3.349986 7.703600 8.245770 37 H 6.922257 9.127538 4.066650 5.637190 8.139971 38 H 8.110614 10.349066 5.836240 3.483978 9.167654 39 H 6.634231 8.688068 4.894492 3.489083 7.492521 40 H 5.128588 7.204102 2.519698 5.651248 6.210473 41 H 4.121985 4.353690 4.999507 10.842397 4.442589 42 H 7.036556 6.029476 8.306979 15.014303 6.979273 43 H 6.656180 5.978980 7.432207 14.713265 6.893945 44 H 3.259954 3.978600 4.038737 10.910531 4.128325 45 H 2.506884 4.192598 2.724872 9.139328 3.744308 46 H 5.565101 6.844480 2.972873 9.620380 6.558380 47 H 6.612046 7.847644 3.467801 10.532232 7.686545 48 H 6.028854 6.828324 4.173139 11.315554 6.889990 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332640 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823324 3.914571 2.549920 1.534528 0.000000 16 C 5.431439 2.956395 2.519686 1.506435 2.483361 17 C 7.213100 4.762438 4.813728 3.913962 4.678804 18 C 6.666185 4.352933 4.273118 3.670949 4.347268 19 C 10.383221 8.933374 8.947512 8.927210 9.260096 20 C 7.384657 5.330333 5.292961 4.938431 5.479219 21 C 8.371007 6.359993 6.527520 6.144267 6.769321 22 C 9.253985 7.440805 7.598715 7.344161 7.883449 23 C 9.254730 7.635136 7.637329 7.540665 7.923049 24 C 8.372302 6.804318 6.617707 6.603148 6.862532 25 C 7.391548 5.607043 5.360108 5.240020 5.551749 26 C 3.205168 2.505047 1.524031 2.531403 3.009771 27 C 3.568181 3.563119 2.535887 3.625757 3.681609 28 C 4.203048 4.693196 3.806574 4.771995 4.693528 29 C 4.523698 5.048763 4.346820 5.122779 5.147419 30 C 4.237499 4.365209 3.842853 4.415301 4.688992 31 C 3.584151 3.090219 2.554047 3.111838 3.649194 32 H 3.129567 4.454426 5.178354 6.606805 7.553480 33 H 1.081597 2.861584 3.525872 4.817423 5.837194 34 H 4.281827 2.622206 1.931531 2.536926 3.106743 35 H 4.895391 2.768313 2.165949 1.093334 2.160867 36 H 8.138495 5.720390 5.872025 4.950007 5.679385 37 H 8.606647 6.502865 6.806571 6.303113 7.046352 38 H 10.092311 8.299538 8.558223 8.276061 8.865658 39 H 8.626492 7.271439 6.969318 7.084830 7.205695 40 H 6.838595 5.127595 4.648686 4.614750 4.772592 41 H 3.859479 3.810869 2.736482 3.877213 3.825176 42 H 5.346917 6.093338 5.429672 6.175236 6.117882 43 H 4.902181 5.042142 4.687621 5.084947 5.405946 44 H 2.748661 1.091605 2.187454 2.818662 4.240886 45 H 3.314489 1.091668 2.179275 2.761070 4.184080 46 H 5.981087 4.192753 2.765393 2.163005 1.091741 47 H 6.787353 4.713556 3.502545 2.171211 1.092239 48 H 5.787573 4.240501 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026315 2.502250 3.721979 1.400483 22 C 5.972773 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538798 4.937616 3.764483 2.456426 2.420365 25 C 4.154520 3.757126 2.486619 3.724069 1.399826 26 C 3.861389 6.237278 5.764051 10.336339 6.786023 27 C 4.890335 7.259070 6.597026 10.623134 7.434019 28 C 6.140719 8.543345 7.946925 11.972649 8.815745 29 C 6.575366 8.973375 8.566076 12.990125 9.583935 30 C 5.852805 8.173550 7.947323 12.764362 9.096513 31 C 4.503734 6.807738 6.584548 11.501003 7.754048 32 H 6.771835 7.996034 7.091442 8.940609 7.186786 33 H 5.693871 7.604705 7.196166 11.288395 8.065629 34 H 2.522482 4.278930 3.262426 7.142183 3.856184 35 H 2.120273 4.255643 4.327228 9.806257 5.702958 36 H 3.489926 1.079692 2.208382 6.599954 2.934400 37 H 4.817356 2.737929 2.724185 4.589581 2.159709 38 H 6.862702 5.071776 4.650708 2.671082 3.405947 39 H 6.184732 5.877935 4.636272 2.673106 3.405342 40 H 3.772838 4.023323 2.683261 4.600321 2.149141 41 H 4.929958 7.191082 6.352624 9.895160 7.004764 42 H 7.641058 10.040352 9.644635 14.016548 10.657953 43 H 6.484419 8.709552 8.627262 13.634093 9.850247 44 H 3.351612 5.078126 4.946090 9.820948 6.065562 45 H 2.564231 3.917489 3.498403 8.054258 4.423316 46 H 2.756048 4.794567 4.179198 8.561145 5.074735 47 H 2.696658 4.495600 4.398070 9.428329 5.583295 48 H 3.437403 5.712057 5.401932 10.235718 6.524966 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043171 9.094188 9.062675 7.972164 6.755445 27 C 8.751715 9.673154 9.446128 8.242697 7.147597 28 C 10.133511 11.059493 10.815943 9.594837 8.519468 29 C 10.860044 11.885016 11.770820 10.608540 9.453280 30 C 10.304277 11.426029 11.472657 10.406406 9.166385 31 C 8.939916 10.082320 10.183418 9.165251 7.896508 32 H 7.977271 8.427341 8.140659 7.360244 6.849294 33 H 9.076997 10.046658 10.108061 9.211251 8.148948 34 H 5.175512 6.058445 5.889976 4.774784 3.598486 35 H 6.796184 8.068378 8.396178 7.547219 6.170877 36 H 2.926052 4.245385 5.259626 5.274998 4.279023 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344038 9.150916 8.790038 7.531568 6.537523 42 H 11.939724 12.955290 12.815454 11.634098 10.498742 43 H 11.007176 12.180932 12.313801 11.297197 10.025309 44 H 7.008913 8.169821 8.492915 7.736948 6.502679 45 H 5.355589 6.449332 6.740490 6.029379 4.845689 46 H 6.432149 7.417525 7.287149 6.130143 4.898599 47 H 6.784380 7.936861 8.077451 7.109382 5.797438 48 H 7.829527 8.930553 8.921509 7.809996 6.527754 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555769 5.486431 6.282384 7.062421 7.116600 33 H 3.026018 3.484126 3.852067 3.854838 3.435921 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018287 4.062168 36 H 7.288118 8.332781 9.610363 10.006600 9.160158 37 H 8.325716 9.172554 10.535584 11.145395 10.466067 38 H 10.066719 10.690416 12.076614 12.870383 12.364812 39 H 8.213256 8.302438 9.607601 10.716216 10.653823 40 H 5.948194 6.225128 7.577958 8.564176 8.370321 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973918 4.898680 4.949039 4.018684 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350393 3.701916 4.812316 5.528504 5.299697 47 H 4.010667 4.736855 5.666149 6.000048 5.444444 48 H 2.669735 3.181399 3.947197 4.292489 3.923312 31 32 33 34 35 31 C 0.000000 32 H 6.411541 0.000000 33 H 2.987875 4.162497 0.000000 34 H 4.436404 4.880991 4.865390 0.000000 35 H 2.792150 7.124608 4.746487 3.537610 0.000000 36 H 7.798897 8.815399 8.533870 5.318142 5.198804 37 H 9.084059 8.440450 9.244504 5.702697 6.800873 38 H 11.008033 9.191810 10.887733 7.081071 8.937800 39 H 9.484257 7.399737 9.493879 5.053130 8.091921 40 H 7.155992 6.464084 7.559636 2.810553 5.629113 41 H 3.371465 5.128755 4.055777 3.180203 4.515088 42 H 3.388367 7.825364 4.616170 6.935453 6.025880 43 H 2.133800 7.914551 3.969328 6.558044 4.529360 44 H 2.787700 5.163009 2.714192 3.617895 2.592945 45 H 4.094692 4.590171 3.807010 2.510071 3.091213 46 H 4.293676 7.291113 6.156105 2.657921 3.062330 47 H 4.447389 8.528195 6.766041 3.934002 2.517889 48 H 3.119812 7.773029 5.643913 3.751438 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309956 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289128 4.958116 4.298251 0.000000 40 H 4.746983 4.295629 4.958571 2.481845 0.000000 41 H 8.267802 8.877844 10.191198 7.486477 5.567670 42 H 11.068921 12.228531 13.944791 11.703244 9.590490 43 H 9.643822 11.082725 13.086142 11.599292 9.273997 44 H 5.966032 7.004354 8.971549 8.267190 6.075351 45 H 4.825022 5.459944 7.269925 6.604313 4.538139 46 H 5.807175 6.867854 8.445892 6.358181 4.011397 47 H 5.388563 6.974374 8.872168 7.525532 5.128759 48 H 6.710506 8.108407 9.923106 8.076602 5.683653 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945762 4.491571 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530792 6.493089 6.136206 4.755739 4.369450 47 H 4.902369 6.922397 6.029078 4.927151 4.844576 48 H 3.520051 5.196619 4.635340 4.446886 4.747880 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218508358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000003 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2232 1109. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3287. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3090 1477. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 1 cycles NFock= 1 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 -0.000000012 -0.000004411 -0.000002184 2 9 -0.000001226 -0.000001780 -0.000000478 3 9 0.000001940 0.000004335 0.000001488 4 8 0.000000644 0.000001239 0.000000400 5 7 -0.000002982 0.000001028 0.000001428 6 7 -0.000002882 0.000001838 0.000001750 7 7 -0.000004018 0.000003226 0.000002907 8 7 0.000000687 -0.000001251 -0.000000917 9 7 0.000001184 0.000001578 0.000000421 10 6 -0.000003687 0.000003263 0.000002697 11 6 -0.000003617 0.000002014 0.000002180 12 6 -0.000002048 -0.000000469 0.000000448 13 6 -0.000000022 0.000000134 0.000000009 14 6 0.000000960 -0.000001522 -0.000000996 15 6 0.000002900 -0.000001186 -0.000001484 16 6 0.000000675 -0.000002207 -0.000001272 17 6 0.000000071 -0.000003916 -0.000001886 18 6 0.000000441 -0.000002283 -0.000001225 19 6 0.000001259 0.000000812 0.000000243 20 6 0.000000615 -0.000001462 -0.000000931 21 6 -0.000000123 -0.000002171 -0.000001146 22 6 -0.000000048 -0.000001355 -0.000000657 23 6 0.000000816 0.000000180 -0.000000254 24 6 0.000001603 0.000000892 -0.000000220 25 6 0.000001357 0.000000107 -0.000000385 26 6 0.000000336 0.000000590 0.000000261 27 6 0.000000965 0.000002261 0.000000765 28 6 0.000001117 0.000002846 0.000001106 29 6 0.000000671 0.000001830 0.000000715 30 6 -0.000000194 0.000000332 0.000000139 31 6 -0.000000270 -0.000000405 0.000000016 32 1 -0.000004089 0.000004189 0.000003308 33 1 -0.000003524 0.000001358 0.000001770 34 1 0.000000725 0.000000864 0.000000166 35 1 0.000000319 -0.000002498 -0.000001317 36 1 -0.000000267 -0.000004891 -0.000002327 37 1 -0.000000886 -0.000003414 -0.000001411 38 1 -0.000000545 -0.000002049 -0.000000825 39 1 0.000002368 0.000002095 0.000000345 40 1 0.000002042 0.000000710 -0.000000236 41 1 0.000001486 0.000003047 0.000001000 42 1 0.000000719 0.000002366 0.000000948 43 1 -0.000000753 -0.000000501 -0.000000040 44 1 -0.000002579 -0.000001280 0.000000211 45 1 -0.000002178 -0.000000822 0.000000207 46 1 0.000003429 -0.000000198 -0.000001182 47 1 0.000003494 -0.000002288 -0.000002216 48 1 0.000003128 -0.000000777 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004891 RMS 0.000001848 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 0.000000131 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 Trust test= 0.00D+00 RLast= 7.66D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-4.05773977D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56011 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.112066D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963371 7.933901 6.651591 2 9 0 -2.033462 10.791924 2.892986 3 9 0 2.330409 9.570846 -0.073292 4 8 0 1.107538 8.410784 4.416089 5 7 0 1.140013 11.152582 5.064396 6 7 0 2.168818 10.875823 5.890047 7 7 0 2.738511 12.508550 4.434606 8 7 0 -0.478883 7.355798 6.488319 9 7 0 3.707013 4.241801 12.056781 10 6 0 3.100329 11.713465 5.476397 11 6 0 1.500045 12.121417 4.200936 12 6 0 -0.086669 10.387032 5.130352 13 6 0 -0.047042 9.169760 4.171164 14 6 0 -1.327772 8.298317 4.357720 15 6 0 -1.293620 7.068912 3.440021 16 6 0 -1.457891 7.852507 5.790783 17 6 0 -2.195296 7.250054 8.027549 18 6 0 -0.874487 7.014082 7.766701 19 6 0 2.936081 4.714088 11.333968 20 6 0 0.108853 6.431819 8.698275 21 6 0 -0.140716 6.388334 10.075655 22 6 0 0.780881 5.823619 10.943012 23 6 0 1.975856 5.299614 10.436825 24 6 0 2.241276 5.346990 9.064450 25 6 0 1.310555 5.910768 8.204381 26 6 0 0.048639 9.668735 2.734314 27 6 0 1.163729 9.371499 1.952142 28 6 0 1.248224 9.869703 0.660841 29 6 0 0.260969 10.665001 0.101246 30 6 0 -0.856140 10.968375 0.873003 31 6 0 -0.940061 10.468456 2.161422 32 1 0 4.072653 11.757284 5.945438 33 1 0 0.833690 12.504705 3.440073 34 1 0 1.010911 8.011513 5.298111 35 1 0 -2.196962 8.913804 4.110610 36 1 0 -2.752124 7.041990 8.928874 37 1 0 -1.053386 6.815343 10.477727 38 1 0 0.587741 5.792925 12.009311 39 1 0 3.170499 4.941056 8.680851 40 1 0 1.505584 5.945940 7.138830 41 1 0 1.961087 8.762089 2.357450 42 1 0 0.371476 11.034145 -0.911182 43 1 0 -1.661398 11.585946 0.492892 44 1 0 -0.929891 11.037428 4.890428 45 1 0 -0.180503 10.044602 6.162667 46 1 0 -0.400378 6.477131 3.649332 47 1 0 -2.176691 6.447450 3.604205 48 1 0 -1.273995 7.375104 2.391663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812498 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668745 4.225584 4.795383 0.000000 5 N 5.451316 3.862129 5.505885 2.817590 0.000000 6 N 5.964412 5.162226 6.106594 3.061909 1.347863 7 N 7.638971 5.300483 5.396090 4.410453 2.188717 8 N 2.556079 5.210575 7.473506 2.814936 4.366228 9 N 9.345678 12.642480 13.320376 9.083933 10.160798 10 C 7.241176 5.820573 5.998553 4.000396 2.080186 11 C 6.592653 3.995493 5.046181 3.737533 1.346784 12 C 4.075221 2.993284 5.795372 2.416994 1.447469 13 C 4.023038 2.865489 4.881450 1.403242 2.477609 14 C 2.840743 2.976831 5.885192 2.438604 3.838773 15 C 3.721620 3.835027 5.633527 2.918714 5.023696 16 C 1.736111 4.167575 7.189665 2.963593 4.262304 17 C 1.717803 6.239774 9.565130 5.029776 5.927418 18 C 2.540270 6.274425 8.847253 4.135915 5.337400 19 C 8.191177 11.527647 12.412917 8.053954 9.164475 20 C 3.985439 7.569770 9.577535 4.821907 6.045987 21 C 4.698976 8.635093 10.919522 6.138332 7.032143 22 C 6.073633 9.869525 11.738897 7.028574 7.942603 23 C 6.757472 10.156260 11.350405 6.832467 7.988671 24 C 6.293039 9.274032 10.067136 5.681501 7.135693 25 C 4.977014 7.951042 9.108027 4.543397 6.112709 26 C 5.237071 2.371050 3.619214 2.352037 2.970216 27 C 6.417512 3.622820 2.345904 2.645216 3.585937 28 C 7.574558 4.074607 1.341414 4.031144 4.587895 29 C 7.795017 3.615845 2.347386 4.941260 5.063922 30 C 6.858610 2.344686 3.605920 4.790695 4.646109 31 C 5.538896 1.354749 4.061480 3.675623 3.636206 32 H 8.038814 6.894493 6.636342 4.725450 3.121262 33 H 6.754536 3.384300 4.815748 4.217558 2.135532 34 H 4.199148 4.773209 5.746700 0.972993 3.152397 35 H 2.829165 2.244254 6.199503 3.356497 4.130040 36 H 2.454821 7.142158 10.642661 6.093916 6.854187 37 H 4.420241 8.619864 11.417831 6.630119 7.275081 38 H 6.774905 10.722317 12.778844 8.048626 8.789924 39 H 7.120349 9.737210 9.938598 5.872224 7.468914 40 H 4.915378 7.350891 8.113876 3.694213 5.616585 41 H 6.586032 4.512588 2.588241 2.256093 3.703535 42 H 8.827698 4.507116 2.584710 5.983614 6.025961 43 H 7.277509 2.555260 4.507296 5.756748 5.379067 44 H 4.107142 2.295194 6.117102 3.357883 2.080391 45 H 3.526819 3.831810 6.739163 2.716422 2.043913 46 H 4.207691 4.675090 5.557535 2.569190 5.122016 47 H 3.480655 4.404634 6.602541 3.911521 5.938935 48 H 4.616625 3.535927 4.887639 3.292815 5.219221 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445090 6.412504 0.000000 9 N 9.187213 11.286039 7.630627 0.000000 10 C 1.319266 1.359560 5.729223 9.974731 0.000000 11 C 2.202693 1.318435 5.644413 11.343427 2.086656 12 C 2.429666 3.600909 3.344590 10.006563 3.469313 13 C 3.282567 4.356171 2.974248 10.027993 4.252060 14 C 4.606268 5.853770 2.479597 10.053850 5.702872 15 C 5.699446 6.843752 3.168315 10.356034 6.710103 16 C 4.722638 6.413091 1.300666 8.886853 5.981906 17 C 6.063053 8.056269 2.307918 7.753808 7.380654 18 C 5.262754 7.371959 1.381135 6.861521 6.567255 19 C 8.257841 10.411238 6.490064 1.157518 9.128493 20 C 5.646129 7.875318 2.466390 5.387253 6.872059 21 C 6.556738 8.807293 3.730861 4.830888 7.746906 22 C 7.278983 9.533099 4.876359 3.507830 8.363851 23 C 7.197537 9.411537 5.083733 2.596176 8.185827 24 C 6.375742 8.542286 4.251003 3.510537 7.358267 25 C 5.544776 7.731817 2.869682 4.834195 6.657063 26 C 3.988844 4.265085 4.440778 11.390510 4.583967 27 C 4.333624 4.299262 5.228587 11.614036 4.653558 28 C 5.404107 4.840017 6.577394 12.945515 5.478990 29 C 6.098734 5.321174 7.231383 14.002411 6.168751 30 C 5.859152 5.289486 6.687660 13.825557 6.115557 31 C 4.871727 4.781342 5.350080 12.581122 5.372509 32 H 2.098721 2.151035 6.354862 9.693538 1.080432 33 H 3.230820 2.148826 6.125838 12.279219 3.148068 34 H 3.145698 4.894240 2.016443 8.195078 4.254633 35 H 5.106462 6.114414 3.321547 10.946513 6.145304 36 H 6.938906 8.957053 3.349986 7.703590 8.245816 37 H 6.922204 9.127453 4.066636 5.637191 8.139917 38 H 8.110551 10.348989 5.836233 3.483977 9.167597 39 H 6.634261 8.688163 4.894504 3.489084 7.492594 40 H 5.128653 7.204219 2.519717 5.651249 6.210574 41 H 4.121925 4.353726 4.999518 10.842429 4.442558 42 H 7.036493 6.029442 8.306983 15.014320 6.979204 43 H 6.656134 5.978922 7.432202 14.713253 6.893884 44 H 3.259962 3.978586 4.038696 10.910455 4.128324 45 H 2.506902 4.192598 2.724838 9.139248 3.744319 46 H 5.565075 6.844508 2.972888 9.620423 6.558376 47 H 6.612036 7.847656 3.467818 10.532278 7.686544 48 H 6.028821 6.828329 4.173148 11.315587 6.889968 11 12 13 14 15 11 C 0.000000 12 C 2.527759 0.000000 13 C 3.332663 1.550278 0.000000 14 C 4.757859 2.549514 1.560283 0.000000 15 C 5.823346 3.914571 2.549919 1.534528 0.000000 16 C 5.431445 2.956389 2.519686 1.506435 2.483362 17 C 7.213091 4.762425 4.813727 3.913962 4.678808 18 C 6.666179 4.352905 4.273113 3.670950 4.347279 19 C 10.383201 8.933318 8.947502 8.927215 9.260128 20 C 7.384645 5.330292 5.292953 4.938433 5.479238 21 C 8.370941 6.359915 6.527489 6.144258 6.769343 22 C 9.253920 7.440726 7.598687 7.344155 7.883476 23 C 9.254712 7.635083 7.637320 7.540669 7.923077 24 C 8.372338 6.804299 6.617720 6.603161 6.862558 25 C 7.391593 5.607034 5.360125 5.240034 5.551770 26 C 3.205185 2.505046 1.524031 2.531403 3.009778 27 C 3.568225 3.563119 2.535887 3.625755 3.681611 28 C 4.203083 4.693196 3.806573 4.771993 4.693532 29 C 4.523706 5.048764 4.346821 5.122779 5.147429 30 C 4.237482 4.365210 3.842853 4.415303 4.689006 31 C 3.584134 3.090219 2.554047 3.111840 3.649208 32 H 3.129567 4.454427 5.178341 6.606806 7.553465 33 H 1.081597 2.861581 3.525910 4.817436 5.837234 34 H 4.281864 2.622197 1.931530 2.536933 3.106744 35 H 4.895386 2.768322 2.165949 1.093334 2.160866 36 H 8.138483 5.720378 5.872025 4.950008 5.679389 37 H 8.606540 6.502763 6.806522 6.303093 7.046369 38 H 10.092215 8.299441 8.558183 8.276050 8.865686 39 H 8.626566 7.271440 6.969346 7.084850 7.205722 40 H 6.838696 5.127626 4.648731 4.614775 4.772609 41 H 3.859545 3.810870 2.736482 3.877210 3.825170 42 H 5.346923 6.093340 5.429672 6.175236 6.117891 43 H 4.902148 5.042143 4.687621 5.084949 5.405962 44 H 2.748640 1.091605 2.187453 2.818655 4.240884 45 H 3.314482 1.091668 2.179277 2.761081 4.184084 46 H 5.981123 4.192750 2.765394 2.163005 1.091741 47 H 6.787369 4.713557 3.502545 2.171212 1.092239 48 H 5.787595 4.240503 2.809417 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431016 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738447 6.610186 5.704016 0.000000 20 C 3.595351 2.535446 1.474387 4.229740 0.000000 21 C 4.715812 3.026318 2.502249 3.721979 1.400482 22 C 5.972768 4.403666 3.774441 2.455359 2.420821 23 C 6.316137 5.196858 4.265374 1.438659 2.791083 24 C 5.538804 4.937609 3.764482 2.456427 2.420365 25 C 4.154528 3.757119 2.486619 3.724069 1.399826 26 C 3.861389 6.237275 5.764049 10.336339 6.786021 27 C 4.890337 7.259074 6.597032 10.623153 7.434029 28 C 6.140720 8.543347 7.946931 11.972672 8.815756 29 C 6.575366 8.973371 8.566076 12.990136 9.583938 30 C 5.852802 8.173541 7.947316 12.764358 9.096506 31 C 4.503732 6.807729 6.584538 11.500992 7.754038 32 H 6.771862 7.996092 7.091484 8.940618 7.186821 33 H 5.693868 7.604673 7.196146 11.288372 8.065607 34 H 2.522497 4.278950 3.262442 7.142189 3.856197 35 H 2.120273 4.255640 4.327225 9.806255 5.702955 36 H 3.489927 1.079692 2.208381 6.599946 2.934395 37 H 4.817341 2.737938 2.724182 4.589582 2.159708 38 H 6.862694 5.071779 4.650707 2.671081 3.405947 39 H 6.184742 5.877927 4.636272 2.673106 3.405342 40 H 3.772852 4.023313 2.683260 4.600323 2.149140 41 H 4.929962 7.191091 6.352637 9.895191 7.004783 42 H 7.641057 10.040348 9.644635 14.016563 10.657957 43 H 6.484415 8.709539 8.627251 13.634082 9.850235 44 H 3.351589 5.078088 4.946041 9.820875 6.065503 45 H 2.564234 3.917483 3.498369 8.054181 4.423260 46 H 2.756049 4.794572 4.179213 8.561186 5.074760 47 H 2.696661 4.495608 4.398088 9.428373 5.583324 48 H 3.437404 5.712061 5.401941 10.235749 6.524983 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407411 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043145 9.094165 9.062675 7.972187 6.755472 27 C 8.751703 9.673147 9.446145 8.242737 7.147638 28 C 10.133499 11.059487 10.815961 9.594880 8.519510 29 C 10.860021 11.884998 11.770829 10.608576 9.453315 30 C 10.304242 11.425998 11.472652 10.406428 9.166409 31 C 8.939878 10.082286 10.183408 9.165267 7.896528 32 H 7.977267 8.427330 8.140677 7.360302 6.849362 33 H 9.076916 10.046582 10.108038 9.211287 8.148991 34 H 5.175508 6.058441 5.889983 4.774808 3.598517 35 H 6.796168 8.068365 8.396176 7.547228 6.170888 36 H 2.926060 4.245387 5.259618 5.274983 4.279008 37 H 1.084880 2.136479 3.387538 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874769 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146625 1.083824 41 H 8.344038 9.150922 8.790066 7.531617 6.537571 42 H 11.939702 12.955274 12.815466 11.634137 10.498780 43 H 11.007134 12.180893 12.313789 11.297214 10.025329 44 H 7.008812 8.169720 8.492844 7.736915 6.502656 45 H 5.355497 6.449237 6.740417 6.029338 4.845662 46 H 6.432179 7.417561 7.287186 6.130175 4.898625 47 H 6.784420 7.936907 8.077491 7.109410 5.797459 48 H 7.829544 8.930576 8.921537 7.810023 6.527777 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403888 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720080 2.392786 1.384552 32 H 5.555722 5.486367 6.282303 7.062336 7.116528 33 H 3.026075 3.484228 3.852169 3.854904 3.435940 34 H 3.200845 3.615028 5.001345 5.883096 5.640079 35 H 2.739861 4.020288 4.968295 5.018278 4.062163 36 H 7.288116 8.332785 9.610364 10.006595 9.160148 37 H 8.325669 9.172521 10.535548 11.145347 10.466007 38 H 10.066683 10.690397 12.076593 12.870350 12.364765 39 H 8.213299 8.302499 9.607667 10.716274 10.653867 40 H 5.948248 6.225195 7.578026 8.564239 8.370374 41 H 2.149766 1.082329 2.147897 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734899 3.973926 4.898691 4.949052 4.018695 45 H 3.456500 4.470856 5.686997 6.109060 5.412059 46 H 3.350405 3.701925 4.812329 5.528521 5.299716 47 H 4.010671 4.736854 5.666150 6.000054 5.444454 48 H 2.669740 3.181394 3.947196 4.292499 3.923331 31 32 33 34 35 31 C 0.000000 32 H 6.411486 0.000000 33 H 2.987884 4.162497 0.000000 34 H 4.436403 4.880994 4.865438 0.000000 35 H 2.792146 7.124608 4.746477 3.537617 0.000000 36 H 7.798887 8.815467 8.533830 5.318162 5.198803 37 H 9.083998 8.440421 9.244375 5.702681 6.800844 38 H 11.007982 9.191775 10.887622 7.081060 8.937780 39 H 9.484293 7.399819 9.493957 5.053163 8.091938 40 H 7.156040 6.464189 7.559738 2.810612 5.629136 41 H 3.371464 5.128700 4.055894 3.180202 4.515081 42 H 3.388367 7.825272 4.616233 6.935453 6.025871 43 H 2.133801 7.914478 3.969315 6.558044 4.529355 44 H 2.787706 5.163012 2.714157 3.617884 2.592945 45 H 4.094697 4.590186 3.806995 2.510055 3.091238 46 H 4.293694 7.291098 6.156164 2.657919 3.062330 47 H 4.447400 8.528189 6.766068 3.934007 2.517888 48 H 3.119831 7.772995 5.643962 3.751432 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309984 0.000000 38 H 4.712107 2.466654 0.000000 39 H 6.289110 4.958116 4.298251 0.000000 40 H 4.746963 4.295628 4.958571 2.481847 0.000000 41 H 8.267812 8.877825 10.191194 7.486546 5.567744 42 H 11.068915 12.228483 13.944759 11.703307 9.590554 43 H 9.643807 11.082656 13.086085 11.599331 9.274046 44 H 5.965996 7.004225 8.971427 8.267180 6.075368 45 H 4.825019 5.459834 7.269814 6.604290 4.538150 46 H 5.807179 6.867880 8.445931 6.358213 4.011414 47 H 5.388570 6.974415 8.872220 7.525556 5.128765 48 H 6.710510 8.108417 9.923129 8.076633 5.683675 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957130 2.531498 0.000000 44 H 4.466643 5.945776 4.491581 0.000000 45 H 4.550926 7.164023 6.059303 1.779292 0.000000 46 H 3.530794 6.493107 6.136227 4.755735 4.369444 47 H 4.902363 6.922403 6.029091 4.927147 4.844584 48 H 3.520036 5.196628 4.635364 4.446892 4.747885 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775188 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367502 0.0722981 0.0649761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1220950179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000080 -0.000005 -0.000002 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3227 384. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2861 2405. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000014 -0.000004097 -0.000001999 2 9 -0.000001130 -0.000001946 -0.000000423 3 9 0.000001825 0.000004411 0.000001694 4 8 0.000000990 0.000001441 0.000000717 5 7 -0.000002989 0.000001259 0.000001624 6 7 -0.000003098 0.000002329 0.000002256 7 7 -0.000004509 0.000003531 0.000003147 8 7 0.000001006 -0.000001445 -0.000000927 9 7 0.000001208 0.000001483 0.000000341 10 6 -0.000003603 0.000002850 0.000002470 11 6 -0.000002879 0.000001426 0.000001356 12 6 -0.000001937 -0.000000228 0.000000277 13 6 0.000000098 -0.000000191 -0.000000005 14 6 0.000000746 -0.000001607 -0.000001085 15 6 0.000002853 -0.000001234 -0.000001593 16 6 0.000000491 -0.000002180 -0.000001232 17 6 0.000000090 -0.000003942 -0.000001966 18 6 0.000000447 -0.000002168 -0.000001242 19 6 0.000001059 0.000001063 0.000000124 20 6 0.000000548 -0.000001437 -0.000001016 21 6 -0.000000123 -0.000002231 -0.000000930 22 6 -0.000000202 -0.000001478 -0.000000773 23 6 0.000001039 -0.000000027 -0.000000315 24 6 0.000001644 0.000001006 -0.000000073 25 6 0.000001498 0.000000153 -0.000000300 26 6 0.000000024 0.000000642 0.000000223 27 6 0.000001027 0.000002250 0.000000800 28 6 0.000001474 0.000002771 0.000000687 29 6 0.000000498 0.000001886 0.000000844 30 6 -0.000000283 0.000000239 0.000000196 31 6 -0.000000496 -0.000000229 -0.000000123 32 1 -0.000004066 0.000004216 0.000003381 33 1 -0.000003517 0.000001334 0.000001774 34 1 0.000000663 0.000000810 0.000000325 35 1 0.000000259 -0.000002409 -0.000001341 36 1 -0.000000322 -0.000004912 -0.000002359 37 1 -0.000000893 -0.000003493 -0.000001403 38 1 -0.000000603 -0.000002107 -0.000000832 39 1 0.000002345 0.000002165 0.000000310 40 1 0.000002099 0.000000774 -0.000000293 41 1 0.000001545 0.000003054 0.000001050 42 1 0.000000759 0.000002363 0.000000924 43 1 -0.000000693 -0.000000563 -0.000000024 44 1 -0.000002752 -0.000001262 0.000000215 45 1 -0.000002172 -0.000001062 0.000000213 46 1 0.000003414 -0.000000208 -0.000001137 47 1 0.000003509 -0.000002241 -0.000002199 48 1 0.000003127 -0.000000760 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004912 RMS 0.000001856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000559 RMS 0.000000132 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 8.55D-11 DEPred=-1.11D-10 R=-7.69D-01 Trust test=-7.69D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.54404219D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50940 0.49060 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 -0.00000 0.00000 -0.00000 3.24618 R3 2.56011 0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 0.00000 -0.00000 2.49148 R13 2.45790 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0.00000 0.00000 -0.00032 D98 -3.13493 0.00000 0.00000 -0.00000 0.00000 -3.13493 D99 3.13849 0.00000 0.00000 0.00000 0.00000 3.13849 D100 0.00387 -0.00000 0.00000 -0.00000 0.00000 0.00387 D101 -3.10764 0.00000 0.00000 -0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 0.00000 -0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 -0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 -0.00000 0.00000 -0.00000 -0.02332 D106 3.10530 0.00000 -0.00000 0.00000 -0.00000 3.10530 D107 -3.12983 -0.00000 -0.00000 0.00000 -0.00000 -3.12983 D108 -0.00121 0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00163 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D116 3.13848 -0.00000 -0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.083936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963362 7.933938 6.651610 2 9 0 -2.033470 10.791912 2.892967 3 9 0 2.330418 9.570832 -0.073285 4 8 0 1.107539 8.410806 4.416106 5 7 0 1.140002 11.152601 5.064394 6 7 0 2.168788 10.875862 5.890076 7 7 0 2.738519 12.508545 4.434601 8 7 0 -0.478883 7.355806 6.488324 9 7 0 3.707013 4.241754 12.056754 10 6 0 3.100312 11.713488 5.476422 11 6 0 1.500058 12.121409 4.200913 12 6 0 -0.086682 10.387053 5.130343 13 6 0 -0.047044 9.169772 4.171167 14 6 0 -1.327772 8.298326 4.357728 15 6 0 -1.293615 7.068915 3.440036 16 6 0 -1.457890 7.852524 5.790793 17 6 0 -2.195288 7.250083 8.027564 18 6 0 -0.874483 7.014097 7.766709 19 6 0 2.936082 4.714052 11.333948 20 6 0 0.108856 6.431821 8.698277 21 6 0 -0.140716 6.388312 10.075655 22 6 0 0.780880 5.823584 10.943005 23 6 0 1.975857 5.299591 10.436812 24 6 0 2.241280 5.346990 9.064439 25 6 0 1.310560 5.910780 8.204377 26 6 0 0.048638 9.668733 2.734312 27 6 0 1.163732 9.371496 1.952147 28 6 0 1.248229 9.869688 0.660842 29 6 0 0.260971 10.664976 0.101236 30 6 0 -0.856142 10.968351 0.872987 31 6 0 -0.940064 10.468443 2.161410 32 1 0 4.072626 11.757316 5.945483 33 1 0 0.833721 12.504678 3.440024 34 1 0 1.010905 8.011533 5.298126 35 1 0 -2.196964 8.913808 4.110614 36 1 0 -2.752114 7.042027 8.928892 37 1 0 -1.053388 6.815311 10.477733 38 1 0 0.587737 5.792872 12.009303 39 1 0 3.170505 4.941065 8.680835 40 1 0 1.505592 5.945971 7.138827 41 1 0 1.961093 8.762095 2.357463 42 1 0 0.371480 11.034112 -0.911195 43 1 0 -1.661403 11.585913 0.492867 44 1 0 -0.929902 11.037447 4.890406 45 1 0 -0.180525 10.044632 6.162660 46 1 0 -0.400372 6.477138 3.649353 47 1 0 -2.176685 6.447452 3.604224 48 1 0 -1.273989 7.375100 2.391677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812495 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668739 4.225584 4.795385 0.000000 5 N 5.451297 3.862139 5.505890 2.817582 0.000000 6 N 5.964379 5.162236 6.106627 3.061917 1.347864 7 N 7.638953 5.300504 5.396085 4.410431 2.188717 8 N 2.556078 5.210581 7.473502 2.814933 4.366236 9 N 9.345679 12.642496 13.320357 9.083929 10.160829 10 C 7.241146 5.820589 5.998579 4.000390 2.080186 11 C 6.592643 3.995511 5.046158 3.737506 1.346784 12 C 4.075207 2.993283 5.795372 2.416992 1.447469 13 C 4.023032 2.865488 4.881450 1.403242 2.477608 14 C 2.840744 2.976828 5.885193 2.438606 3.838772 15 C 3.721629 3.835019 5.633528 2.918720 5.023696 16 C 1.736111 4.167576 7.189664 2.963591 4.262300 17 C 1.717803 6.239777 9.565127 5.029769 5.927409 18 C 2.540270 6.274432 8.847248 4.135910 5.337403 19 C 8.191178 11.527661 12.412900 8.053949 9.164503 20 C 3.985439 7.569780 9.577527 4.821902 6.046001 21 C 4.698977 8.635115 10.919520 6.138332 7.032171 22 C 6.073633 9.869547 11.738892 7.028573 7.942636 23 C 6.757473 10.156274 11.350390 6.832463 7.988696 24 C 6.293040 9.274035 10.067114 5.681491 7.135705 25 C 4.977014 7.951042 9.108007 4.543385 6.112714 26 C 5.237068 2.371049 3.619214 2.352038 2.970222 27 C 6.417510 3.622820 2.345904 2.645218 3.585942 28 C 7.574558 4.074608 1.341414 4.031146 4.587902 29 C 7.795017 3.615845 2.347386 4.941261 5.063932 30 C 6.858609 2.344686 3.605920 4.790696 4.646120 31 C 5.538894 1.354749 4.061480 3.675623 3.636216 32 H 8.038779 6.894510 6.636383 4.725449 3.121263 33 H 6.754538 3.384321 4.815693 4.217523 2.135532 34 H 4.199136 4.773208 5.746702 0.972993 3.152397 35 H 2.829165 2.244251 6.199506 3.356498 4.130040 36 H 2.454821 7.142161 10.642658 6.093908 6.854176 37 H 4.420243 8.619895 11.417838 6.630124 7.275114 38 H 6.774905 10.722346 12.778843 8.048628 8.789963 39 H 7.120350 9.737206 9.938566 5.872210 7.468920 40 H 4.915379 7.350880 8.113847 3.694194 5.616576 41 H 6.586030 4.512588 2.588241 2.256095 3.703536 42 H 8.827699 4.507116 2.584710 5.983616 6.025971 43 H 7.277509 2.555260 4.507296 5.756748 5.379079 44 H 4.107136 2.295193 6.117097 3.357882 2.080393 45 H 3.526795 3.831805 6.739164 2.716422 2.043912 46 H 4.207699 4.675083 5.557534 2.569198 5.122016 47 H 3.480670 4.404626 6.602542 3.911527 5.938934 48 H 4.616634 3.535917 4.887640 3.292823 5.219223 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445094 6.412501 0.000000 9 N 9.187244 11.286055 7.630626 0.000000 10 C 1.319266 1.359560 5.729220 9.974751 0.000000 11 C 2.202693 1.318435 5.644415 11.343449 2.086656 12 C 2.429666 3.600909 3.344607 10.006598 3.469312 13 C 3.282576 4.356164 2.974252 10.028000 4.252062 14 C 4.606269 5.853766 2.479596 10.053847 5.702870 15 C 5.699454 6.843745 3.168305 10.356010 6.710106 16 C 4.722629 6.413083 1.300666 8.886852 5.981895 17 C 6.063027 8.056256 2.307918 7.753810 7.380629 18 C 5.262745 7.371953 1.381134 6.861521 6.567243 19 C 8.257868 10.411251 6.490063 1.157518 9.128509 20 C 5.646133 7.875318 2.466389 5.387253 6.872056 21 C 6.556751 8.807312 3.730864 4.830888 7.746915 22 C 7.279004 9.533120 4.876360 3.507830 8.363866 23 C 7.197558 9.411547 5.083732 2.596176 8.185838 24 C 6.375756 8.542278 4.250999 3.510537 7.358267 25 C 5.544781 7.731804 2.869677 4.834195 6.657054 26 C 3.988865 4.265088 4.440779 11.390511 4.583983 27 C 4.333652 4.299257 5.228585 11.614027 4.653577 28 C 5.404138 4.840019 6.577391 12.945504 5.479016 29 C 6.098762 5.321187 7.231382 14.002406 6.168780 30 C 5.859176 5.289507 6.687661 13.825561 6.115584 31 C 4.871746 4.781359 5.350083 12.581129 5.372530 32 H 2.098721 2.151035 6.354856 9.693554 1.080432 33 H 3.230820 2.148826 6.125842 12.279241 3.148068 34 H 3.145708 4.894226 2.016437 8.195077 4.254630 35 H 5.106460 6.114417 3.321548 10.946514 6.145304 36 H 6.938874 8.957038 3.349986 7.703595 8.245786 37 H 6.922218 9.127482 4.066642 5.637191 8.139931 38 H 8.110577 10.349021 5.836235 3.483978 9.167620 39 H 6.634274 8.688146 4.894498 3.489083 7.492589 40 H 5.128649 7.204189 2.519708 5.651249 6.210554 41 H 4.121953 4.353709 4.999514 10.842415 4.442571 42 H 7.036523 6.029458 8.306981 15.014314 6.979236 43 H 6.656155 5.978949 7.432205 14.713261 6.893912 44 H 3.259959 3.978593 4.038718 10.910498 4.128325 45 H 2.506894 4.192598 2.724859 9.139293 3.744315 46 H 5.565087 6.844496 2.972874 9.620392 6.558378 47 H 6.612040 7.847650 3.467806 10.532249 7.686544 48 H 6.028835 6.828325 4.173139 11.315563 6.889976 11 12 13 14 15 11 C 0.000000 12 C 2.527760 0.000000 13 C 3.332652 1.550278 0.000000 14 C 4.757854 2.549513 1.560284 0.000000 15 C 5.823336 3.914571 2.549920 1.534528 0.000000 16 C 5.431441 2.956390 2.519685 1.506435 2.483362 17 C 7.213089 4.762425 4.813725 3.913962 4.678808 18 C 6.666182 4.352918 4.273115 3.670949 4.347272 19 C 10.383221 8.933351 8.947509 8.927212 9.260106 20 C 7.384655 5.330314 5.292958 4.938431 5.479225 21 C 8.370969 6.359950 6.527501 6.144261 6.769330 22 C 9.253951 7.440763 7.598699 7.344157 7.883459 23 C 9.254730 7.635114 7.637326 7.540666 7.923057 24 C 8.372338 6.804319 6.617719 6.603154 6.862537 25 C 7.391586 5.607049 5.360122 5.240027 5.551752 26 C 3.205176 2.505047 1.524031 2.531403 3.009775 27 C 3.568205 3.563120 2.535887 3.625756 3.681610 28 C 4.203067 4.693196 3.806573 4.771994 4.693530 29 C 4.523702 5.048764 4.346820 5.122778 5.147425 30 C 4.237489 4.365210 3.842853 4.415301 4.689000 31 C 3.584141 3.090218 2.554047 3.111838 3.649202 32 H 3.129567 4.454427 5.178346 6.606805 7.553471 33 H 1.081597 2.861583 3.525893 4.817430 5.837216 34 H 4.281848 2.622202 1.931531 2.536929 3.106741 35 H 4.895388 2.768318 2.165949 1.093334 2.160866 36 H 8.138481 5.720376 5.872022 4.950008 5.679390 37 H 8.606581 6.502803 6.806540 6.303101 7.046361 38 H 10.092257 8.299484 8.558199 8.276054 8.865669 39 H 8.626554 7.271455 6.969340 7.084840 7.205699 40 H 6.838670 5.127627 4.648718 4.614763 4.772590 41 H 3.859514 3.810870 2.736483 3.877211 3.825173 42 H 5.346920 6.093339 5.429672 6.175235 6.117887 43 H 4.902163 5.042142 4.687620 5.084948 5.405955 44 H 2.748651 1.091605 2.187453 2.818658 4.240885 45 H 3.314485 1.091668 2.179275 2.761076 4.184082 46 H 5.981107 4.192752 2.765395 2.163005 1.091741 47 H 6.787361 4.713556 3.502545 2.171211 1.092239 48 H 5.787584 4.240502 2.809418 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610188 5.704016 0.000000 20 C 3.595351 2.535446 1.474387 4.229740 0.000000 21 C 4.715814 3.026317 2.502250 3.721979 1.400482 22 C 5.972770 4.403666 3.774441 2.455360 2.420821 23 C 6.316136 5.196860 4.265375 1.438659 2.791083 24 C 5.538801 4.937612 3.764482 2.456426 2.420365 25 C 4.154524 3.757122 2.486619 3.724069 1.399826 26 C 3.861388 6.237274 5.764050 10.336341 6.786023 27 C 4.890336 7.259071 6.597029 10.623145 7.434025 28 C 6.140719 8.543345 7.946928 11.972662 8.815751 29 C 6.575365 8.973371 8.566076 12.990132 9.583937 30 C 5.852802 8.173543 7.947318 12.764361 9.096509 31 C 4.503732 6.807731 6.584542 11.500999 7.754043 32 H 6.771849 7.996059 7.091465 8.940629 7.186810 33 H 5.693868 7.604682 7.196155 11.288393 8.065621 34 H 2.522489 4.278938 3.262433 7.142187 3.856191 35 H 2.120273 4.255642 4.327227 9.806257 5.702957 36 H 3.489926 1.079692 2.208381 6.599950 2.934397 37 H 4.817348 2.737935 2.724183 4.589582 2.159709 38 H 6.862697 5.071778 4.650707 2.671082 3.405947 39 H 6.184737 5.877931 4.636272 2.673106 3.405342 40 H 3.772846 4.023317 2.683260 4.600322 2.149140 41 H 4.929961 7.191086 6.352631 9.895177 7.004775 42 H 7.641056 10.040348 9.644634 14.016557 10.657955 43 H 6.484415 8.709542 8.627255 13.634089 9.850240 44 H 3.351597 5.078099 4.946063 9.820916 6.065533 45 H 2.564231 3.917478 3.498384 8.054224 4.423290 46 H 2.756047 4.794570 4.179202 8.561156 5.074741 47 H 2.696661 4.495609 4.398079 9.428345 5.583307 48 H 3.437404 5.712062 5.401935 10.235726 6.524970 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043155 9.094174 9.062676 7.972180 6.755463 27 C 8.751706 9.673148 9.446138 8.242722 7.147622 28 C 10.133502 11.059488 10.815953 9.594863 8.519494 29 C 10.860029 11.885005 11.770825 10.608562 9.453302 30 C 10.304256 11.426011 11.472655 10.406421 9.166401 31 C 8.939894 10.082301 10.183414 9.165263 7.896522 32 H 7.977266 8.427336 8.140682 7.360298 6.849350 33 H 9.076952 10.046618 10.108057 9.211284 8.148984 34 H 5.175506 6.058440 5.889980 4.774801 3.598507 35 H 6.796176 8.068371 8.396177 7.547224 6.170884 36 H 2.926058 4.245387 5.259622 5.274989 4.279014 37 H 1.084880 2.136479 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344035 9.150917 8.790053 7.531598 6.537553 42 H 11.939710 12.955280 12.815461 11.634122 10.498765 43 H 11.007151 12.180911 12.313796 11.297210 10.025323 44 H 7.008857 8.169768 8.492883 7.736941 6.502676 45 H 5.355538 6.449282 6.740458 6.029369 4.845686 46 H 6.432159 7.417537 7.287159 6.130148 4.898601 47 H 6.784401 7.936883 8.077466 7.109387 5.797440 48 H 7.829533 8.930561 8.921516 7.810000 6.527758 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720080 2.392786 1.384552 32 H 5.555743 5.486396 6.282340 7.062375 7.116561 33 H 3.026049 3.484181 3.852122 3.854874 3.435931 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739862 4.020290 4.968298 5.018281 4.062164 36 H 7.288115 8.332782 9.610362 10.006595 9.160149 37 H 8.325686 9.172531 10.535560 11.145365 10.466031 38 H 10.066697 10.690403 12.076599 12.870362 12.364784 39 H 8.213285 8.302476 9.607642 10.716252 10.653852 40 H 5.948229 6.225171 7.578001 8.564215 8.370355 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734897 3.973923 4.898687 4.949047 4.018690 45 H 3.456499 4.470857 5.686998 6.109060 5.412057 46 H 3.350402 3.701924 4.812326 5.528517 5.299710 47 H 4.010669 4.736854 5.666148 6.000050 5.444448 48 H 2.669737 3.181394 3.947195 4.292494 3.923323 31 32 33 34 35 31 C 0.000000 32 H 6.411511 0.000000 33 H 2.987880 4.162497 0.000000 34 H 4.436404 4.880994 4.865418 0.000000 35 H 2.792146 7.124608 4.746482 3.537613 0.000000 36 H 7.798889 8.815427 8.533841 5.318150 5.198804 37 H 9.084022 8.440422 9.244427 5.702683 6.800858 38 H 11.008003 9.191787 10.887671 7.081061 8.937790 39 H 9.484282 7.399814 9.493940 5.053154 8.091931 40 H 7.156024 6.464168 7.559709 2.810595 5.629126 41 H 3.371464 5.128724 4.055840 3.180204 4.515084 42 H 3.388367 7.825315 4.616205 6.935454 6.025874 43 H 2.133800 7.914511 3.969321 6.558044 4.529356 44 H 2.787704 5.163011 2.714174 3.617890 2.592945 45 H 4.094695 4.590179 3.807003 2.510063 3.091227 46 H 4.293688 7.291104 6.156139 2.657917 3.062330 47 H 4.447394 8.528191 6.766055 3.934004 2.517888 48 H 3.119824 7.773008 5.643939 3.751431 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309974 0.000000 38 H 4.712104 2.466653 0.000000 39 H 6.289118 4.958116 4.298251 0.000000 40 H 4.746971 4.295629 4.958571 2.481846 0.000000 41 H 8.267806 8.877829 10.191192 7.486520 5.567717 42 H 11.068916 12.228501 13.944771 11.703282 9.590530 43 H 9.643810 11.082684 13.086109 11.599318 9.274028 44 H 5.966004 7.004278 8.971482 8.267199 6.075374 45 H 4.825012 5.459877 7.269863 6.604317 4.538162 46 H 5.807178 6.867865 8.445906 6.358183 4.011392 47 H 5.388574 6.974399 8.872195 7.525532 5.128749 48 H 6.710512 8.108412 9.923114 8.076607 5.683654 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466641 5.945770 4.491577 0.000000 45 H 4.550928 7.164022 6.059299 1.779292 0.000000 46 H 3.530796 6.493102 6.136220 4.755737 4.369446 47 H 4.902366 6.922399 6.029084 4.927149 4.844580 48 H 3.520040 5.196624 4.635355 4.446890 4.747882 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219992082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000043 0.000006 -0.000003 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2768 371. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000103 -0.000004269 -0.000002043 2 9 -0.000001104 -0.000001906 -0.000000537 3 9 0.000001897 0.000004372 0.000001622 4 8 0.000000814 0.000001370 0.000000427 5 7 -0.000002689 0.000001112 0.000001470 6 7 -0.000003101 0.000001985 0.000001965 7 7 -0.000004315 0.000003331 0.000002769 8 7 0.000000977 -0.000001443 -0.000000718 9 7 0.000001262 0.000001536 0.000000419 10 6 -0.000003854 0.000003104 0.000002794 11 6 -0.000003237 0.000001835 0.000001833 12 6 -0.000001944 -0.000000217 0.000000400 13 6 0.000000083 -0.000000193 0.000000046 14 6 0.000000807 -0.000001571 -0.000001151 15 6 0.000002861 -0.000001187 -0.000001506 16 6 0.000000524 -0.000002168 -0.000001288 17 6 0.000000147 -0.000003900 -0.000002001 18 6 0.000000374 -0.000002237 -0.000001272 19 6 0.000001132 0.000000876 0.000000190 20 6 0.000000538 -0.000001411 -0.000000890 21 6 -0.000000160 -0.000002228 -0.000001106 22 6 -0.000000178 -0.000001405 -0.000000695 23 6 0.000000915 0.000000110 -0.000000331 24 6 0.000001703 0.000000928 -0.000000166 25 6 0.000001428 0.000000181 -0.000000347 26 6 0.000000050 0.000000688 0.000000305 27 6 0.000001118 0.000002225 0.000000751 28 6 0.000001375 0.000002819 0.000000808 29 6 0.000000450 0.000001895 0.000000851 30 6 -0.000000208 0.000000237 0.000000210 31 6 -0.000000552 -0.000000161 -0.000000147 32 1 -0.000004045 0.000004206 0.000003352 33 1 -0.000003508 0.000001316 0.000001795 34 1 0.000000674 0.000000806 0.000000288 35 1 0.000000307 -0.000002442 -0.000001320 36 1 -0.000000267 -0.000004875 -0.000002361 37 1 -0.000000860 -0.000003479 -0.000001426 38 1 -0.000000565 -0.000002097 -0.000000814 39 1 0.000002350 0.000002142 0.000000333 40 1 0.000002067 0.000000747 -0.000000267 41 1 0.000001542 0.000003003 0.000001063 42 1 0.000000756 0.000002361 0.000000934 43 1 -0.000000672 -0.000000564 -0.000000021 44 1 -0.000002691 -0.000001260 0.000000193 45 1 -0.000002196 -0.000000959 0.000000273 46 1 0.000003472 -0.000000221 -0.000001140 47 1 0.000003510 -0.000002254 -0.000002193 48 1 0.000003113 -0.000000739 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004875 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000050 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -1.00D-11 DEPred=-7.08D-11 R= 1.41D-01 Trust test= 1.41D-01 RLast= 9.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.26319331D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85650 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93095 0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24516 -0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 0.00000 0.00000 2.10562 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 -0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A59 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D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000009 0.000004 NO Predicted change in Energy=-3.111979D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963359 7.933955 6.651618 2 9 0 -2.033473 10.791905 2.892958 3 9 0 2.330427 9.570828 -0.073279 4 8 0 1.107539 8.410812 4.416112 5 7 0 1.139997 11.152607 5.064393 6 7 0 2.168777 10.875875 5.890084 7 7 0 2.738517 12.508549 4.434602 8 7 0 -0.478884 7.355808 6.488326 9 7 0 3.707015 4.241736 12.056741 10 6 0 3.100303 11.713499 5.476431 11 6 0 1.500058 12.121409 4.200908 12 6 0 -0.086687 10.387060 5.130339 13 6 0 -0.047046 9.169775 4.171168 14 6 0 -1.327772 8.298328 4.357730 15 6 0 -1.293614 7.068915 3.440042 16 6 0 -1.457890 7.852530 5.790797 17 6 0 -2.195285 7.250097 8.027571 18 6 0 -0.874482 7.014102 7.766712 19 6 0 2.936083 4.714038 11.333938 20 6 0 0.108857 6.431822 8.698277 21 6 0 -0.140713 6.388309 10.075656 22 6 0 0.780883 5.823576 10.943003 23 6 0 1.975858 5.299581 10.436806 24 6 0 2.241279 5.346985 9.064432 25 6 0 1.310558 5.910779 8.204374 26 6 0 0.048638 9.668731 2.734311 27 6 0 1.163735 9.371495 1.952150 28 6 0 1.248234 9.869684 0.660844 29 6 0 0.260976 10.664967 0.101233 30 6 0 -0.856140 10.968341 0.872980 31 6 0 -0.940065 10.468437 2.161404 32 1 0 4.072614 11.757332 5.945499 33 1 0 0.833726 12.504674 3.440012 34 1 0 1.010901 8.011538 5.298131 35 1 0 -2.196965 8.913809 4.110614 36 1 0 -2.752110 7.042046 8.928900 37 1 0 -1.053384 6.815308 10.477737 38 1 0 0.587742 5.792860 12.009300 39 1 0 3.170503 4.941059 8.680826 40 1 0 1.505589 5.945972 7.138824 41 1 0 1.961096 8.762097 2.357471 42 1 0 0.371486 11.034101 -0.911199 43 1 0 -1.661401 11.585900 0.492856 44 1 0 -0.929908 11.037452 4.890398 45 1 0 -0.180533 10.044641 6.162658 46 1 0 -0.400370 6.477139 3.649361 47 1 0 -2.176683 6.447451 3.604231 48 1 0 -1.273988 7.375097 2.391682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812493 0.000000 3 F 8.713654 5.416015 0.000000 4 O 4.668736 4.225584 4.795385 0.000000 5 N 5.451288 3.862143 5.505889 2.817581 0.000000 6 N 5.964366 5.162240 6.106633 3.061920 1.347864 7 N 7.638944 5.300512 5.396084 4.410428 2.188717 8 N 2.556079 5.210584 7.473500 2.814932 4.366240 9 N 9.345679 12.642501 13.320345 9.083924 10.160840 10 C 7.241134 5.820595 5.998585 4.000390 2.080186 11 C 6.592636 3.995517 5.046152 3.737501 1.346784 12 C 4.075200 2.993284 5.795370 2.416992 1.447469 13 C 4.023030 2.865488 4.881450 1.403242 2.477609 14 C 2.840745 2.976827 5.885195 2.438607 3.838771 15 C 3.721634 3.835016 5.633531 2.918722 5.023696 16 C 1.736111 4.167576 7.189664 2.963589 4.262299 17 C 1.717803 6.239779 9.565125 5.029765 5.927404 18 C 2.540270 6.274435 8.847245 4.135907 5.337404 19 C 8.191179 11.527667 12.412889 8.053945 9.164513 20 C 3.985439 7.569784 9.577522 4.821898 6.046006 21 C 4.698977 8.635123 10.919516 6.138329 7.032177 22 C 6.073634 9.869555 11.738886 7.028570 7.942644 23 C 6.757473 10.156279 11.350381 6.832459 7.988705 24 C 6.293040 9.274037 10.067103 5.681486 7.135713 25 C 4.977014 7.951043 9.107998 4.543381 6.112720 26 C 5.237067 2.371049 3.619214 2.352039 2.970224 27 C 6.417510 3.622820 2.345904 2.645218 3.585942 28 C 7.574559 4.074608 1.341414 4.031147 4.587903 29 C 7.795018 3.615845 2.347386 4.941261 5.063933 30 C 6.858610 2.344686 3.605920 4.790697 4.646123 31 C 5.538894 1.354749 4.061481 3.675624 3.636219 32 H 8.038764 6.894516 6.636392 4.725450 3.121263 33 H 6.754535 3.384328 4.815680 4.217517 2.135532 34 H 4.199130 4.773208 5.746701 0.972994 3.152399 35 H 2.829165 2.244250 6.199509 3.356498 4.130039 36 H 2.454820 7.142162 10.642657 6.093904 6.854169 37 H 4.420244 8.619905 11.417836 6.630122 7.275121 38 H 6.774906 10.722355 12.778838 8.048625 8.789972 39 H 7.120349 9.737206 9.938553 5.872205 7.468928 40 H 4.915378 7.350877 8.113837 3.694190 5.616580 41 H 6.586029 4.512588 2.588242 2.256095 3.703535 42 H 8.827701 4.507116 2.584710 5.983616 6.025972 43 H 7.277510 2.555261 4.507296 5.756749 5.379082 44 H 4.107131 2.295195 6.117095 3.357882 2.080394 45 H 3.526783 3.831805 6.739163 2.716421 2.043912 46 H 4.207704 4.675080 5.557536 2.569200 5.122016 47 H 3.480678 4.404622 6.602546 3.911529 5.938934 48 H 4.616639 3.535912 4.887645 3.292825 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445096 6.412503 0.000000 9 N 9.187254 11.286062 7.630625 0.000000 10 C 1.319266 1.359560 5.729221 9.974759 0.000000 11 C 2.202693 1.318435 5.644418 11.343458 2.086656 12 C 2.429665 3.600909 3.344613 10.006609 3.469312 13 C 3.282578 4.356164 2.974253 10.028001 4.252064 14 C 4.606269 5.853766 2.479596 10.053844 5.702870 15 C 5.699457 6.843745 3.168301 10.356000 6.710108 16 C 4.722625 6.413081 1.300666 8.886851 5.981892 17 C 6.063015 8.056249 2.307917 7.753811 7.380618 18 C 5.262742 7.371951 1.381134 6.861521 6.567239 19 C 8.257878 10.411258 6.490062 1.157518 9.128517 20 C 5.646135 7.875319 2.466388 5.387253 6.872056 21 C 6.556753 8.807315 3.730864 4.830888 7.746916 22 C 7.279009 9.533125 4.876360 3.507831 8.363869 23 C 7.197566 9.411553 5.083731 2.596176 8.185844 24 C 6.375765 8.542282 4.250997 3.510537 7.358273 25 C 5.544787 7.731806 2.869675 4.834195 6.657058 26 C 3.988871 4.265091 4.440779 11.390509 4.583989 27 C 4.333658 4.299257 5.228583 11.614020 4.653583 28 C 5.404144 4.840021 6.577390 12.945496 5.479023 29 C 6.098768 5.321192 7.231382 14.002401 6.168788 30 C 5.859181 5.289513 6.687662 13.825560 6.115592 31 C 4.871751 4.781365 5.350084 12.581131 5.372537 32 H 2.098721 2.151035 6.354856 9.693561 1.080432 33 H 3.230820 2.148826 6.125846 12.279249 3.148068 34 H 3.145714 4.894226 2.016434 8.195074 4.254633 35 H 5.106459 6.114417 3.321549 10.946514 6.145304 36 H 6.938861 8.957029 3.349986 7.703597 8.245772 37 H 6.922217 9.127485 4.066643 5.637191 8.139929 38 H 8.110581 10.349027 5.836236 3.483978 9.167623 39 H 6.634286 8.688150 4.894496 3.489083 7.492598 40 H 5.128656 7.204189 2.519705 5.651249 6.210557 41 H 4.121959 4.353706 4.999511 10.842405 4.442575 42 H 7.036528 6.029462 8.306981 15.014308 6.979243 43 H 6.656161 5.978956 7.432207 14.713262 6.893920 44 H 3.259958 3.978594 4.038725 10.910513 4.128325 45 H 2.506892 4.192597 2.724866 9.139308 3.744313 46 H 5.565091 6.844495 2.972868 9.620378 6.558380 47 H 6.612042 7.847650 3.467800 10.532236 7.686545 48 H 6.028839 6.828327 4.173136 11.315552 6.889981 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332651 1.550278 0.000000 14 C 4.757853 2.549513 1.560284 0.000000 15 C 5.823334 3.914571 2.549920 1.534528 0.000000 16 C 5.431440 2.956390 2.519685 1.506435 2.483362 17 C 7.213085 4.762422 4.813724 3.913962 4.678809 18 C 6.666182 4.352921 4.273115 3.670949 4.347269 19 C 10.383229 8.933362 8.947510 8.927210 9.260096 20 C 7.384658 5.330321 5.292958 4.938430 5.479219 21 C 8.370976 6.359959 6.527503 6.144262 6.769326 22 C 9.253959 7.440774 7.598701 7.344157 7.883452 23 C 9.254737 7.635124 7.637327 7.540664 7.923048 24 C 8.372342 6.804327 6.617718 6.603151 6.862527 25 C 7.391589 5.607056 5.360121 5.240024 5.551743 26 C 3.205176 2.505047 1.524031 2.531403 3.009775 27 C 3.568201 3.563119 2.535887 3.625757 3.681612 28 C 4.203063 4.693196 3.806574 4.771995 4.693532 29 C 4.523702 5.048763 4.346820 5.122779 5.147425 30 C 4.237492 4.365210 3.842853 4.415302 4.688999 31 C 3.584145 3.090219 2.554047 3.111838 3.649200 32 H 3.129568 4.454426 5.178348 6.606806 7.553474 33 H 1.081597 2.861583 3.525890 4.817429 5.837213 34 H 4.281847 2.622205 1.931531 2.536927 3.106739 35 H 4.895389 2.768317 2.165949 1.093334 2.160867 36 H 8.138475 5.720372 5.872020 4.950008 5.679392 37 H 8.606588 6.502813 6.806544 6.303103 7.046359 38 H 10.092267 8.299495 8.558202 8.276054 8.865664 39 H 8.626557 7.271463 6.969338 7.084835 7.205687 40 H 6.838670 5.127632 4.648716 4.614758 4.772580 41 H 3.859507 3.810869 2.736482 3.877212 3.825176 42 H 5.346919 6.093338 5.429672 6.175236 6.117888 43 H 4.902167 5.042142 4.687621 5.084948 5.405953 44 H 2.748653 1.091606 2.187454 2.818658 4.240885 45 H 3.314486 1.091668 2.179275 2.761074 4.184081 46 H 5.981105 4.192752 2.765395 2.163005 1.091741 47 H 6.787360 4.713556 3.502545 2.171211 1.092239 48 H 5.787583 4.240501 2.809418 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535446 1.474387 4.229740 0.000000 21 C 4.715815 3.026317 2.502250 3.721980 1.400482 22 C 5.972770 4.403666 3.774441 2.455360 2.420821 23 C 6.316136 5.196860 4.265375 1.438659 2.791083 24 C 5.538799 4.937613 3.764482 2.456427 2.420365 25 C 4.154522 3.757122 2.486618 3.724069 1.399826 26 C 3.861388 6.237273 5.764049 10.336339 6.786022 27 C 4.890336 7.259069 6.597027 10.623139 7.434021 28 C 6.140720 8.543344 7.946926 11.972655 8.815748 29 C 6.575366 8.973371 8.566075 12.990127 9.583935 30 C 5.852803 8.173544 7.947319 12.764361 9.096510 31 C 4.503732 6.807731 6.584543 11.501001 7.754044 32 H 6.771845 7.996045 7.091460 8.940636 7.186808 33 H 5.693868 7.604681 7.196158 11.288401 8.065626 34 H 2.522485 4.278932 3.262429 7.142184 3.856187 35 H 2.120274 4.255642 4.327228 9.806257 5.702957 36 H 3.489926 1.079692 2.208381 6.599952 2.934398 37 H 4.817350 2.737935 2.724184 4.589582 2.159709 38 H 6.862698 5.071779 4.650707 2.671082 3.405947 39 H 6.184735 5.877931 4.636272 2.673106 3.405342 40 H 3.772843 4.023317 2.683260 4.600322 2.149140 41 H 4.929960 7.191083 6.352628 9.895168 7.004769 42 H 7.641057 10.040349 9.644634 14.016552 10.657953 43 H 6.484416 8.709544 8.627257 13.634091 9.850242 44 H 3.351599 5.078099 4.946069 9.820930 6.065543 45 H 2.564229 3.917474 3.498388 8.054239 4.423299 46 H 2.756047 4.794571 4.179198 8.561143 5.074733 47 H 2.696661 4.495612 4.398076 9.428333 5.583300 48 H 3.437404 5.712063 5.401933 10.235717 6.524965 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043156 9.094175 9.062675 7.972177 6.755460 27 C 8.751704 9.673145 9.446132 8.242714 7.147616 28 C 10.133500 11.059484 10.815947 9.594855 8.519487 29 C 10.860030 11.885004 11.770822 10.608556 9.453297 30 C 10.304260 11.426014 11.472655 10.406418 9.166398 31 C 8.939899 10.082305 10.183416 9.165262 7.896521 32 H 7.977263 8.427336 8.140686 7.360304 6.849354 33 H 9.076961 10.046628 10.108064 9.211288 8.148986 34 H 5.175503 6.058437 5.889977 4.774798 3.598504 35 H 6.796179 8.068373 8.396178 7.547222 6.170882 36 H 2.926058 4.245388 5.259624 5.274991 4.279016 37 H 1.084880 2.136478 3.387538 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344031 9.150910 8.790045 7.531588 6.537545 42 H 11.939711 12.955279 12.815457 11.634115 10.498759 43 H 11.007157 12.180915 12.313798 11.297208 10.025321 44 H 7.008870 8.169782 8.492896 7.736951 6.502685 45 H 5.355549 6.449295 6.740472 6.029382 4.845696 46 H 6.432152 7.417527 7.287147 6.130135 4.898590 47 H 6.784394 7.936875 8.077455 7.109375 5.797429 48 H 7.829529 8.930555 8.921507 7.809990 6.527749 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555750 5.486404 6.282349 7.062385 7.116570 33 H 3.026045 3.484172 3.852112 3.854868 3.435931 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739863 4.020292 4.968300 5.018283 4.062165 36 H 7.288114 8.332780 9.610362 10.006595 9.160150 37 H 8.325690 9.172532 10.535561 11.145368 10.466037 38 H 10.066699 10.690400 12.076597 12.870363 12.364789 39 H 8.213280 8.302467 9.607631 10.716243 10.653846 40 H 5.948224 6.225163 7.577992 8.564207 8.370349 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734897 3.973922 4.898685 4.949045 4.018690 45 H 3.456499 4.470857 5.686998 6.109059 5.412057 46 H 3.350400 3.701924 4.812327 5.528516 5.299708 47 H 4.010669 4.736856 5.666151 6.000052 5.444448 48 H 2.669737 3.181397 3.947198 4.292495 3.923322 31 32 33 34 35 31 C 0.000000 32 H 6.411519 0.000000 33 H 2.987881 4.162497 0.000000 34 H 4.436404 4.880998 4.865416 0.000000 35 H 2.792147 7.124608 4.746483 3.537612 0.000000 36 H 7.798889 8.815410 8.533840 5.318144 5.198804 37 H 9.084029 8.440417 9.244438 5.702679 6.800863 38 H 11.008009 9.191786 10.887683 7.081058 8.937793 39 H 9.484278 7.399824 9.493942 5.053152 8.091927 40 H 7.156019 6.464173 7.559707 2.810591 5.629122 41 H 3.371465 5.128731 4.055828 3.180203 4.515086 42 H 3.388367 7.825325 4.616198 6.935454 6.025876 43 H 2.133800 7.914520 3.969324 6.558044 4.529357 44 H 2.787704 5.163011 2.714178 3.617892 2.592944 45 H 4.094695 4.590177 3.807005 2.510066 3.091223 46 H 4.293686 7.291108 6.156134 2.657914 3.062331 47 H 4.447393 8.528193 6.766054 3.934001 2.517888 48 H 3.119821 7.773014 5.643936 3.751430 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309973 0.000000 38 H 4.712105 2.466653 0.000000 39 H 6.289120 4.958116 4.298251 0.000000 40 H 4.746973 4.295629 4.958571 2.481846 0.000000 41 H 8.267803 8.877826 10.191186 7.486509 5.567708 42 H 11.068916 12.228504 13.944771 11.703272 9.590521 43 H 9.643812 11.082693 13.086116 11.599313 9.274023 44 H 5.966003 7.004292 8.971498 8.267208 6.075379 45 H 4.825006 5.459887 7.269877 6.604329 4.538170 46 H 5.807180 6.867860 8.445897 6.358169 4.011380 47 H 5.388577 6.974396 8.872188 7.525518 5.128738 48 H 6.710514 8.108410 9.923109 8.076595 5.683644 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466639 5.945768 4.491576 0.000000 45 H 4.550927 7.164021 6.059299 1.779292 0.000000 46 H 3.530798 6.493101 6.136217 4.755737 4.369446 47 H 4.902369 6.922401 6.029082 4.927148 4.844578 48 H 3.520044 5.196625 4.635352 4.446889 4.747881 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219660827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000011 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3227 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2386. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3227 384. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000026 -0.000004287 -0.000002154 2 9 -0.000001219 -0.000001835 -0.000000527 3 9 0.000001955 0.000004362 0.000001534 4 8 0.000000640 0.000001318 0.000000453 5 7 -0.000002944 0.000000934 0.000001474 6 7 -0.000003073 0.000002094 0.000001972 7 7 -0.000003935 0.000003197 0.000002807 8 7 0.000000627 -0.000001236 -0.000001122 9 7 0.000001219 0.000001534 0.000000385 10 6 -0.000003802 0.000003271 0.000002714 11 6 -0.000003394 0.000001882 0.000001982 12 6 -0.000002070 -0.000000340 0.000000485 13 6 0.000000056 0.000000018 -0.000000124 14 6 0.000000825 -0.000001531 -0.000000970 15 6 0.000002908 -0.000001214 -0.000001511 16 6 0.000000728 -0.000002257 -0.000001275 17 6 -0.000000080 -0.000003875 -0.000001884 18 6 0.000000483 -0.000002283 -0.000001250 19 6 0.000000957 0.000000997 0.000000015 20 6 0.000000644 -0.000001453 -0.000000911 21 6 -0.000000159 -0.000002269 -0.000000949 22 6 0.000000090 -0.000001523 -0.000000690 23 6 0.000000928 0.000000099 -0.000000165 24 6 0.000001668 0.000000912 0.000000003 25 6 0.000001543 0.000000144 -0.000000426 26 6 0.000000345 0.000000645 0.000000205 27 6 0.000000846 0.000002350 0.000000877 28 6 0.000001243 0.000002790 0.000001069 29 6 0.000000611 0.000001831 0.000000737 30 6 -0.000000263 0.000000314 0.000000152 31 6 -0.000000171 -0.000000470 0.000000117 32 1 -0.000004139 0.000004215 0.000003322 33 1 -0.000003522 0.000001291 0.000001718 34 1 0.000000749 0.000000850 0.000000177 35 1 0.000000357 -0.000002527 -0.000001288 36 1 -0.000000291 -0.000004890 -0.000002269 37 1 -0.000000931 -0.000003456 -0.000001422 38 1 -0.000000590 -0.000002097 -0.000000889 39 1 0.000002332 0.000002168 0.000000328 40 1 0.000002051 0.000000767 -0.000000238 41 1 0.000001482 0.000003062 0.000000999 42 1 0.000000730 0.000002376 0.000000900 43 1 -0.000000766 -0.000000504 -0.000000074 44 1 -0.000002548 -0.000001311 0.000000230 45 1 -0.000002177 -0.000000822 0.000000185 46 1 0.000003404 -0.000000188 -0.000001179 47 1 0.000003519 -0.000002277 -0.000002217 48 1 0.000003111 -0.000000776 -0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004890 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000049 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= -4.32D-11 DEPred=-3.11D-12 R= 1.39D+01 Trust test= 1.39D+01 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-3.47254760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 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 0.000061 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.658276D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963355 7.933971 6.651627 2 9 0 -2.033478 10.791899 2.892949 3 9 0 2.330428 9.570819 -0.073278 4 8 0 1.107539 8.410824 4.416119 5 7 0 1.139992 11.152616 5.064393 6 7 0 2.168760 10.875895 5.890103 7 7 0 2.738526 12.508541 4.434601 8 7 0 -0.478883 7.355812 6.488328 9 7 0 3.707013 4.241712 12.056729 10 6 0 3.100295 11.713507 5.476449 11 6 0 1.500070 12.121401 4.200896 12 6 0 -0.086694 10.387071 5.130334 13 6 0 -0.047048 9.169782 4.171169 14 6 0 -1.327772 8.298333 4.357734 15 6 0 -1.293612 7.068917 3.440049 16 6 0 -1.457888 7.852538 5.790801 17 6 0 -2.195280 7.250112 8.027578 18 6 0 -0.874479 7.014110 7.766716 19 6 0 2.936083 4.714021 11.333929 20 6 0 0.108859 6.431824 8.698277 21 6 0 -0.140713 6.388297 10.075655 22 6 0 0.780882 5.823558 10.942999 23 6 0 1.975859 5.299571 10.436800 24 6 0 2.241284 5.346989 9.064428 25 6 0 1.310564 5.910789 8.204373 26 6 0 0.048636 9.668731 2.734310 27 6 0 1.163735 9.371494 1.952151 28 6 0 1.248234 9.869676 0.660842 29 6 0 0.260975 10.664954 0.101227 30 6 0 -0.856143 10.968329 0.872971 31 6 0 -0.940068 10.468431 2.161398 32 1 0 4.072599 11.757345 5.945531 33 1 0 0.833750 12.504655 3.439984 34 1 0 1.010899 8.011549 5.298137 35 1 0 -2.196966 8.913811 4.110616 36 1 0 -2.752104 7.042065 8.928909 37 1 0 -1.053387 6.815288 10.477738 38 1 0 0.587737 5.792830 12.009295 39 1 0 3.170509 4.941069 8.680820 40 1 0 1.505597 5.945993 7.138823 41 1 0 1.961097 8.762100 2.357476 42 1 0 0.371485 11.034084 -0.911207 43 1 0 -1.661406 11.585885 0.492843 44 1 0 -0.929912 11.037464 4.890386 45 1 0 -0.180546 10.044657 6.162653 46 1 0 -0.400366 6.477144 3.649369 47 1 0 -2.176680 6.447451 3.604240 48 1 0 -1.273987 7.375096 2.391687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812492 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668732 4.225583 4.795386 0.000000 5 N 5.451279 3.862149 5.505895 2.817576 0.000000 6 N 5.964347 5.162247 6.106658 3.061927 1.347864 7 N 7.638936 5.300526 5.396084 4.410413 2.188717 8 N 2.556078 5.210586 7.473497 2.814931 4.366242 9 N 9.345680 12.642510 13.320339 9.083925 10.160854 10 C 7.241117 5.820606 5.998606 4.000387 2.080186 11 C 6.592633 3.995530 5.046139 3.737484 1.346784 12 C 4.075194 2.993283 5.795371 2.416992 1.447469 13 C 4.023027 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885194 2.438607 3.838771 15 C 3.721638 3.835012 5.633529 2.918725 5.023696 16 C 1.736111 4.167577 7.189663 2.963588 4.262296 17 C 1.717803 6.239780 9.565123 5.029762 5.927398 18 C 2.540270 6.274438 8.847242 4.135904 5.337404 19 C 8.191179 11.527675 12.412884 8.053945 9.164526 20 C 3.985440 7.569789 9.577517 4.821896 6.046010 21 C 4.698977 8.635134 10.919516 6.138331 7.032190 22 C 6.073634 9.869567 11.738885 7.028571 7.942659 23 C 6.757473 10.156286 11.350376 6.832458 7.988716 24 C 6.293040 9.274039 10.067093 5.681482 7.135715 25 C 4.977014 7.951043 9.107988 4.543376 6.112718 26 C 5.237065 2.371049 3.619213 2.352039 2.970229 27 C 6.417508 3.622820 2.345904 2.645219 3.585946 28 C 7.574558 4.074608 1.341414 4.031147 4.587909 29 C 7.795018 3.615845 2.347386 4.941261 5.063941 30 C 6.858609 2.344686 3.605920 4.790697 4.646131 31 C 5.538893 1.354749 4.061480 3.675623 3.636226 32 H 8.038744 6.894528 6.636423 4.725451 3.121263 33 H 6.754539 3.384342 4.815646 4.217494 2.135532 34 H 4.199125 4.773208 5.746702 0.972994 3.152397 35 H 2.829165 2.244250 6.199510 3.356499 4.130040 36 H 2.454820 7.142163 10.642655 6.093900 6.854162 37 H 4.420244 8.619921 11.417841 6.630126 7.275138 38 H 6.774906 10.722370 12.778840 8.048628 8.789992 39 H 7.120350 9.737204 9.938539 5.872199 7.468927 40 H 4.915379 7.350871 8.113822 3.694180 5.616570 41 H 6.586027 4.512588 2.588242 2.256096 3.703537 42 H 8.827700 4.507116 2.584710 5.983616 6.025981 43 H 7.277510 2.555261 4.507296 5.756749 5.379091 44 H 4.107131 2.295193 6.117092 3.357882 2.080395 45 H 3.526771 3.831800 6.739165 2.716423 2.043911 46 H 4.207708 4.675076 5.557532 2.569203 5.122015 47 H 3.480685 4.404619 6.602544 3.911531 5.938934 48 H 4.616642 3.535906 4.887644 3.292829 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445095 6.412498 0.000000 9 N 9.187267 11.286065 7.630625 0.000000 10 C 1.319266 1.359560 5.729216 9.974764 0.000000 11 C 2.202693 1.318435 5.644417 11.343466 2.086656 12 C 2.429665 3.600910 3.344621 10.006628 3.469312 13 C 3.282585 4.356160 2.974255 10.028006 4.252065 14 C 4.606270 5.853764 2.479595 10.053844 5.702870 15 C 5.699462 6.843741 3.168296 10.355990 6.710109 16 C 4.722619 6.413076 1.300666 8.886851 5.981884 17 C 6.062998 8.056240 2.307917 7.753811 7.380601 18 C 5.262733 7.371945 1.381134 6.861521 6.567228 19 C 8.257888 10.411259 6.490062 1.157518 9.128519 20 C 5.646132 7.875315 2.466388 5.387253 6.872048 21 C 6.556756 8.807321 3.730866 4.830888 7.746916 22 C 7.279016 9.533133 4.876362 3.507831 8.363872 23 C 7.197573 9.411552 5.083731 2.596176 8.185843 24 C 6.375767 8.542270 4.250996 3.510536 7.358264 25 C 5.544783 7.731791 2.869673 4.834194 6.657045 26 C 3.988885 4.265093 4.440780 11.390512 4.584000 27 C 4.333679 4.299255 5.228582 11.614018 4.653598 28 C 5.404167 4.840024 6.577388 12.945494 5.479043 29 C 6.098789 5.321203 7.231381 14.002402 6.168810 30 C 5.859198 5.289528 6.687663 13.825564 6.115611 31 C 4.871764 4.781376 5.350085 12.581136 5.372552 32 H 2.098721 2.151035 6.354849 9.693562 1.080432 33 H 3.230820 2.148826 6.125846 12.279258 3.148068 34 H 3.145718 4.894214 2.016431 8.195076 4.254629 35 H 5.106458 6.114420 3.321549 10.946515 6.145305 36 H 6.938840 8.957019 3.349986 7.703598 8.245752 37 H 6.922222 9.127499 4.066647 5.637191 8.139934 38 H 8.110591 10.349042 5.836238 3.483978 9.167630 39 H 6.634287 8.688131 4.894494 3.489083 7.492586 40 H 5.128647 7.204164 2.519701 5.651248 6.210538 41 H 4.121979 4.353696 4.999509 10.842400 4.442587 42 H 7.036550 6.029475 8.306980 15.014307 6.979267 43 H 6.656176 5.978976 7.432208 14.713268 6.893940 44 H 3.259955 3.978599 4.038738 10.910536 4.128326 45 H 2.506886 4.192597 2.724877 9.139333 3.744309 46 H 5.565098 6.844486 2.972863 9.620365 6.558380 47 H 6.612044 7.847647 3.467795 10.532222 7.686545 48 H 6.028849 6.828325 4.173132 11.315542 6.889986 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332644 1.550278 0.000000 14 C 4.757851 2.549513 1.560284 0.000000 15 C 5.823328 3.914571 2.549920 1.534528 0.000000 16 C 5.431438 2.956391 2.519685 1.506435 2.483362 17 C 7.213083 4.762423 4.813723 3.913962 4.678810 18 C 6.666182 4.352928 4.273116 3.670949 4.347266 19 C 10.383236 8.933380 8.947514 8.927209 9.260087 20 C 7.384660 5.330332 5.292961 4.938430 5.479214 21 C 8.370989 6.359978 6.527510 6.144264 6.769320 22 C 9.253973 7.440794 7.598708 7.344158 7.883445 23 C 9.254742 7.635140 7.637331 7.540664 7.923040 24 C 8.372336 6.804337 6.617718 6.603148 6.862519 25 C 7.391580 5.607062 5.360119 5.240021 5.551736 26 C 3.205172 2.505047 1.524031 2.531402 3.009773 27 C 3.568188 3.563119 2.535887 3.625757 3.681610 28 C 4.203055 4.693196 3.806573 4.771995 4.693530 29 C 4.523702 5.048763 4.346820 5.122779 5.147422 30 C 4.237499 4.365209 3.842853 4.415301 4.688996 31 C 3.584151 3.090219 2.554047 3.111838 3.649197 32 H 3.129567 4.454426 5.178352 6.606805 7.553477 33 H 1.081597 2.861584 3.525878 4.817426 5.837201 34 H 4.281836 2.622208 1.931532 2.536925 3.106738 35 H 4.895392 2.768315 2.165949 1.093334 2.160867 36 H 8.138474 5.720371 5.872018 4.950008 5.679393 37 H 8.606610 6.502835 6.806554 6.303108 7.046354 38 H 10.092288 8.299519 8.558211 8.276057 8.865656 39 H 8.626544 7.271469 6.969336 7.084831 7.205678 40 H 6.838649 5.127631 4.648709 4.614753 4.772574 41 H 3.859489 3.810870 2.736482 3.877212 3.825175 42 H 5.346920 6.093338 5.429671 6.175236 6.117885 43 H 4.902179 5.042142 4.687620 5.084947 5.405950 44 H 2.748660 1.091606 2.187454 2.818661 4.240887 45 H 3.314488 1.091668 2.179274 2.761071 4.184079 46 H 5.981094 4.192753 2.765395 2.163005 1.091741 47 H 6.787356 4.713556 3.502545 2.171211 1.092239 48 H 5.787577 4.240501 2.809419 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026316 2.502250 3.721979 1.400483 22 C 5.972771 4.403666 3.774441 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538798 4.937614 3.764482 2.456426 2.420365 25 C 4.154521 3.757124 2.486619 3.724069 1.399826 26 C 3.861388 6.237273 5.764050 10.336342 6.786023 27 C 4.890335 7.259067 6.597025 10.623137 7.434019 28 C 6.140719 8.543343 7.946925 11.972652 8.815746 29 C 6.575365 8.973370 8.566075 12.990127 9.583935 30 C 5.852803 8.173544 7.947320 12.764364 9.096512 31 C 4.503732 6.807732 6.584545 11.501005 7.754047 32 H 6.771835 7.996022 7.091444 8.940633 7.186795 33 H 5.693869 7.604687 7.196162 11.288408 8.065631 34 H 2.522482 4.278927 3.262425 7.142185 3.856185 35 H 2.120273 4.255642 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817353 2.737932 2.724184 4.589582 2.159709 38 H 6.862700 5.071777 4.650708 2.671082 3.405947 39 H 6.184733 5.877933 4.636272 2.673106 3.405342 40 H 3.772840 4.023320 2.683260 4.600322 2.149140 41 H 4.929958 7.191081 6.352625 9.895163 7.004765 42 H 7.641057 10.040348 9.644633 14.016551 10.657953 43 H 6.484416 8.709545 8.627259 13.634096 9.850245 44 H 3.351606 5.078107 4.946082 9.820952 6.065559 45 H 2.564228 3.917471 3.498396 8.054263 4.423314 46 H 2.756047 4.794571 4.179194 8.561131 5.074726 47 H 2.696661 4.495613 4.398072 9.428320 5.583292 48 H 3.437404 5.712064 5.401930 10.235707 6.524960 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043162 9.094181 9.062677 7.972174 6.755456 27 C 8.751707 9.673147 9.446130 8.242708 7.147609 28 C 10.133503 11.059487 10.815945 9.594848 8.519479 29 C 10.860035 11.885009 11.770822 10.608551 9.453290 30 C 10.304268 11.426022 11.472658 10.406416 9.166394 31 C 8.939907 10.082313 10.183420 9.165260 7.896518 32 H 7.977256 8.427332 8.140680 7.360293 6.849338 33 H 9.076979 10.046646 10.108071 9.211282 8.148977 34 H 5.175504 6.058438 5.889977 4.774795 3.598499 35 H 6.796182 8.068377 8.396179 7.547221 6.170880 36 H 2.926055 4.245386 5.259625 5.274995 4.279019 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344031 9.150910 8.790041 7.531580 6.537536 42 H 11.939716 12.955284 12.815456 11.634109 10.498753 43 H 11.007166 12.180925 12.313802 11.297206 10.025318 44 H 7.008895 8.169808 8.492917 7.736965 6.502695 45 H 5.355571 6.449320 6.740494 6.029398 4.845708 46 H 6.432144 7.417517 7.287136 6.130125 4.898582 47 H 6.784385 7.936863 8.077444 7.109365 5.797422 48 H 7.829524 8.930548 8.921500 7.809982 6.527742 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555765 5.486425 6.282377 7.062413 7.116594 33 H 3.026028 3.484141 3.852082 3.854849 3.435926 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739864 4.020293 4.968302 5.018284 4.062166 36 H 7.288113 8.332778 9.610360 10.006595 9.160150 37 H 8.325700 9.172538 10.535568 11.145378 10.466050 38 H 10.066707 10.690405 12.076602 12.870371 12.364801 39 H 8.213274 8.302457 9.607620 10.716234 10.653840 40 H 5.948214 6.225150 7.577979 8.564195 8.370339 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734895 3.973920 4.898682 4.949041 4.018686 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350398 3.701922 4.812323 5.528511 5.299704 47 H 4.010667 4.736855 5.666149 6.000049 5.444445 48 H 2.669735 3.181397 3.947196 4.292491 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411536 0.000000 33 H 2.987879 4.162497 0.000000 34 H 4.436404 4.880995 4.865400 0.000000 35 H 2.792148 7.124608 4.746488 3.537610 0.000000 36 H 7.798889 8.815383 8.533847 5.318138 5.198804 37 H 9.084042 8.440413 9.244467 5.702682 6.800869 38 H 11.008021 9.191787 10.887709 7.081061 8.937798 39 H 9.484273 7.399811 9.493927 5.053148 8.091924 40 H 7.156011 6.464152 7.559686 2.810582 5.629117 41 H 3.371464 5.128750 4.055793 3.180204 4.515087 42 H 3.388367 7.825356 4.616181 6.935454 6.025877 43 H 2.133801 7.914544 3.969330 6.558044 4.529358 44 H 2.787701 5.163010 2.714189 3.617896 2.592945 45 H 4.094692 4.590172 3.807009 2.510071 3.091217 46 H 4.293682 7.291111 6.156117 2.657914 3.062331 47 H 4.447390 8.528194 6.766046 3.933999 2.517888 48 H 3.119817 7.773023 5.643922 3.751430 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309965 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289124 4.958116 4.298251 0.000000 40 H 4.746978 4.295629 4.958571 2.481846 0.000000 41 H 8.267800 8.877830 10.191188 7.486497 5.567695 42 H 11.068916 12.228514 13.944779 11.703262 9.590509 43 H 9.643813 11.082708 13.086130 11.599308 9.274014 44 H 5.966009 7.004322 8.971528 8.267217 6.075381 45 H 4.825002 5.459911 7.269904 6.604343 4.538175 46 H 5.807181 6.867853 8.445887 6.358158 4.011372 47 H 5.388579 6.974387 8.872175 7.525509 5.128733 48 H 6.710515 8.108407 9.923103 8.076585 5.683636 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945765 4.491573 0.000000 45 H 4.550930 7.164021 6.059297 1.779292 0.000000 46 H 3.530796 6.493097 6.136213 4.755739 4.369447 47 H 4.902368 6.922398 6.029079 4.927151 4.844576 48 H 3.520045 5.196621 4.635347 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219080886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000023 0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3476 3336. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2201 1155. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000067 -0.000004309 -0.000002081 2 9 -0.000001178 -0.000001847 -0.000000570 3 9 0.000001992 0.000004352 0.000001549 4 8 0.000000748 0.000001292 0.000000265 5 7 -0.000002682 0.000001133 0.000001305 6 7 -0.000002964 0.000001792 0.000001917 7 7 -0.000004171 0.000003135 0.000002754 8 7 0.000000883 -0.000001426 -0.000000690 9 7 0.000001291 0.000001542 0.000000453 10 6 -0.000003839 0.000003306 0.000002828 11 6 -0.000003567 0.000001986 0.000002020 12 6 -0.000002051 -0.000000352 0.000000473 13 6 0.000000040 -0.000000040 0.000000136 14 6 0.000000900 -0.000001559 -0.000001110 15 6 0.000002871 -0.000001161 -0.000001455 16 6 0.000000542 -0.000002176 -0.000001336 17 6 0.000000099 -0.000003931 -0.000001982 18 6 0.000000348 -0.000002238 -0.000001192 19 6 0.000000903 0.000000974 -0.000000042 20 6 0.000000538 -0.000001439 -0.000000877 21 6 -0.000000186 -0.000002217 -0.000001082 22 6 0.000000071 -0.000001489 -0.000000722 23 6 0.000000957 0.000000104 -0.000000173 24 6 0.000001673 0.000000882 0.000000014 25 6 0.000001470 0.000000143 -0.000000383 26 6 0.000000161 0.000000691 0.000000376 27 6 0.000001185 0.000002210 0.000000688 28 6 0.000001143 0.000002874 0.000000939 29 6 0.000000517 0.000001865 0.000000806 30 6 -0.000000147 0.000000251 0.000000183 31 6 -0.000000495 -0.000000149 -0.000000163 32 1 -0.000004058 0.000004193 0.000003340 33 1 -0.000003500 0.000001299 0.000001766 34 1 0.000000663 0.000000851 0.000000216 35 1 0.000000307 -0.000002466 -0.000001326 36 1 -0.000000222 -0.000004869 -0.000002378 37 1 -0.000000857 -0.000003452 -0.000001438 38 1 -0.000000578 -0.000002066 -0.000000860 39 1 0.000002326 0.000002157 0.000000329 40 1 0.000002052 0.000000756 -0.000000277 41 1 0.000001550 0.000002993 0.000001060 42 1 0.000000735 0.000002353 0.000000973 43 1 -0.000000686 -0.000000563 -0.000000010 44 1 -0.000002614 -0.000001284 0.000000178 45 1 -0.000002209 -0.000000858 0.000000307 46 1 0.000003490 -0.000000218 -0.000001159 47 1 0.000003504 -0.000002266 -0.000002196 48 1 0.000003112 -0.000000756 -0.000001374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004869 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000052 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -3.09D-11 DEPred=-8.66D-12 R= 3.57D+00 Trust test= 3.57D+00 RLast= 5.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-3.84844518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000015 0.000004 NO Predicted change in Energy=-9.781279D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963356 7.933963 6.651621 2 9 0 -2.033475 10.791901 2.892955 3 9 0 2.330432 9.570833 -0.073275 4 8 0 1.107541 8.410814 4.416113 5 7 0 1.139994 11.152611 5.064390 6 7 0 2.168776 10.875882 5.890080 7 7 0 2.738509 12.508557 4.434595 8 7 0 -0.478883 7.355806 6.488327 9 7 0 3.707010 4.241723 12.056739 10 6 0 3.100299 11.713508 5.476425 11 6 0 1.500051 12.121414 4.200904 12 6 0 -0.086688 10.387060 5.130339 13 6 0 -0.047045 9.169775 4.171169 14 6 0 -1.327771 8.298327 4.357731 15 6 0 -1.293611 7.068913 3.440044 16 6 0 -1.457888 7.852530 5.790798 17 6 0 -2.195282 7.250105 8.027575 18 6 0 -0.874481 7.014104 7.766714 19 6 0 2.936079 4.714028 11.333937 20 6 0 0.108857 6.431821 8.698278 21 6 0 -0.140710 6.388312 10.075658 22 6 0 0.780885 5.823576 10.943004 23 6 0 1.975856 5.299574 10.436806 24 6 0 2.241275 5.346973 9.064432 25 6 0 1.310555 5.910771 8.204374 26 6 0 0.048639 9.668731 2.734312 27 6 0 1.163738 9.371497 1.952152 28 6 0 1.248238 9.869686 0.660846 29 6 0 0.260979 10.664967 0.101234 30 6 0 -0.856139 10.968338 0.872979 31 6 0 -0.940065 10.468434 2.161403 32 1 0 4.072610 11.757345 5.945491 33 1 0 0.833716 12.504675 3.440008 34 1 0 1.010903 8.011538 5.298131 35 1 0 -2.196964 8.913807 4.110614 36 1 0 -2.752106 7.042058 8.928905 37 1 0 -1.053378 6.815316 10.477739 38 1 0 0.587745 5.792864 12.009301 39 1 0 3.170495 4.941042 8.680824 40 1 0 1.505584 5.945961 7.138823 41 1 0 1.961100 8.762101 2.357474 42 1 0 0.371489 11.034101 -0.911198 43 1 0 -1.661401 11.585896 0.492854 44 1 0 -0.929910 11.037451 4.890399 45 1 0 -0.180531 10.044642 6.162658 46 1 0 -0.400365 6.477139 3.649363 47 1 0 -2.176679 6.447447 3.604234 48 1 0 -1.273986 7.375094 2.391683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812490 0.000000 3 F 8.713654 5.416015 0.000000 4 O 4.668735 4.225584 4.795385 0.000000 5 N 5.451282 3.862142 5.505885 2.817582 0.000000 6 N 5.964362 5.162240 6.106627 3.061922 1.347864 7 N 7.638938 5.300509 5.396077 4.410431 2.188717 8 N 2.556079 5.210585 7.473501 2.814934 4.366244 9 N 9.345679 12.642505 13.320346 9.083927 10.160851 10 C 7.241130 5.820593 5.998577 4.000392 2.080186 11 C 6.592629 3.995515 5.046147 3.737503 1.346784 12 C 4.075193 2.993286 5.795369 2.416992 1.447469 13 C 4.023027 2.865488 4.881449 1.403242 2.477608 14 C 2.840745 2.976826 5.885196 2.438607 3.838771 15 C 3.721638 3.835016 5.633534 2.918722 5.023696 16 C 1.736111 4.167576 7.189665 2.963590 4.262299 17 C 1.717803 6.239777 9.565126 5.029765 5.927401 18 C 2.540270 6.274435 8.847246 4.135908 5.337406 19 C 8.191178 11.527670 12.412891 8.053948 9.164524 20 C 3.985439 7.569786 9.577523 4.821900 6.046011 21 C 4.698978 8.635124 10.919515 6.138329 7.032180 22 C 6.073634 9.869557 11.738885 7.028571 7.942649 23 C 6.757473 10.156282 11.350382 6.832461 7.988715 24 C 6.293040 9.274041 10.067106 5.681491 7.135726 25 C 4.977013 7.951046 9.108001 4.543386 6.112731 26 C 5.237065 2.371049 3.619214 2.352038 2.970222 27 C 6.417509 3.622820 2.345904 2.645218 3.585939 28 C 7.574559 4.074608 1.341414 4.031146 4.587899 29 C 7.795017 3.615845 2.347386 4.941260 5.063929 30 C 6.858608 2.344686 3.605920 4.790696 4.646120 31 C 5.538891 1.354749 4.061481 3.675623 3.636217 32 H 8.038761 6.894514 6.636382 4.725453 3.121263 33 H 6.754526 3.384324 4.815678 4.217518 2.135532 34 H 4.199129 4.773209 5.746700 0.972994 3.152402 35 H 2.829164 2.244250 6.199510 3.356498 4.130039 36 H 2.454820 7.142160 10.642657 6.093904 6.854165 37 H 4.420245 8.619905 11.417835 6.630120 7.275119 38 H 6.774907 10.722357 12.778837 8.048625 8.789975 39 H 7.120349 9.737211 9.938557 5.872211 7.468944 40 H 4.915378 7.350881 8.113842 3.694196 5.616594 41 H 6.586029 4.512588 2.588242 2.256094 3.703532 42 H 8.827700 4.507116 2.584710 5.983615 6.025968 43 H 7.277508 2.555261 4.507296 5.756748 5.379079 44 H 4.107121 2.295197 6.117096 3.357882 2.080394 45 H 3.526778 3.831808 6.739161 2.716421 2.043912 46 H 4.207709 4.675079 5.557538 2.569199 5.122016 47 H 3.480684 4.404623 6.602549 3.911528 5.938934 48 H 4.616642 3.535911 4.887649 3.292825 5.219223 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445103 6.412509 0.000000 9 N 9.187270 11.286080 7.630624 0.000000 10 C 1.319266 1.359560 5.729229 9.974779 0.000000 11 C 2.202693 1.318435 5.644422 11.343471 2.086656 12 C 2.429665 3.600909 3.344615 10.006614 3.469312 13 C 3.282579 4.356164 2.974255 10.028003 4.252064 14 C 4.606270 5.853766 2.479596 10.053844 5.702871 15 C 5.699458 6.843745 3.168299 10.355996 6.710109 16 C 4.722628 6.413082 1.300666 8.886851 5.981894 17 C 6.063015 8.056246 2.307917 7.753811 7.380617 18 C 5.262747 7.371955 1.381134 6.861521 6.567244 19 C 8.257893 10.411274 6.490062 1.157518 9.128535 20 C 5.646143 7.875327 2.466388 5.387253 6.872066 21 C 6.556758 8.807320 3.730864 4.830888 7.746922 22 C 7.279017 9.533134 4.876360 3.507831 8.363879 23 C 7.197580 9.411567 5.083731 2.596176 8.185860 24 C 6.375782 8.542301 4.250998 3.510536 7.358293 25 C 5.544802 7.731821 2.869675 4.834194 6.657075 26 C 3.988868 4.265088 4.440781 11.390512 4.583986 27 C 4.333654 4.299253 5.228585 11.614022 4.653578 28 C 5.404138 4.840014 6.577391 12.945498 5.479016 29 C 6.098763 5.321184 7.231383 14.002403 6.168781 30 C 5.859178 5.289507 6.687664 13.825563 6.115586 31 C 4.871749 4.781360 5.350086 12.581133 5.372534 32 H 2.098721 2.151035 6.354865 9.693584 1.080432 33 H 3.230820 2.148826 6.125848 12.279260 3.148068 34 H 3.145718 4.894231 2.016435 8.195076 4.254638 35 H 5.106459 6.114416 3.321549 10.946514 6.145304 36 H 6.938859 8.957025 3.349986 7.703597 8.245770 37 H 6.922218 9.127485 4.066643 5.637191 8.139930 38 H 8.110587 10.349033 5.836236 3.483978 9.167630 39 H 6.634307 8.688173 4.894496 3.489083 7.492623 40 H 5.128675 7.204208 2.519705 5.651248 6.210579 41 H 4.121954 4.353703 4.999513 10.842406 4.442571 42 H 7.036523 6.029453 8.306982 15.014310 6.979235 43 H 6.656157 5.978950 7.432208 14.713265 6.893914 44 H 3.259958 3.978594 4.038726 10.910517 4.128325 45 H 2.506892 4.192597 2.724870 9.139313 3.744313 46 H 5.565091 6.844496 2.972866 9.620374 6.558382 47 H 6.612043 7.847650 3.467797 10.532229 7.686546 48 H 6.028840 6.828327 4.173134 11.315549 6.889981 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332651 1.550278 0.000000 14 C 4.757853 2.549513 1.560284 0.000000 15 C 5.823334 3.914571 2.549920 1.534528 0.000000 16 C 5.431439 2.956389 2.519685 1.506435 2.483362 17 C 7.213081 4.762418 4.813722 3.913962 4.678812 18 C 6.666184 4.352921 4.273115 3.670949 4.347269 19 C 10.383242 8.933367 8.947512 8.927209 9.260092 20 C 7.384664 5.330323 5.292960 4.938430 5.479218 21 C 8.370979 6.359959 6.527503 6.144262 6.769325 22 C 9.253965 7.440775 7.598702 7.344157 7.883451 23 C 9.254748 7.635129 7.637329 7.540664 7.923045 24 C 8.372357 6.804334 6.617722 6.603151 6.862523 25 C 7.391601 5.607062 5.360124 5.240024 5.551740 26 C 3.205174 2.505047 1.524031 2.531403 3.009776 27 C 3.568198 3.563118 2.535887 3.625758 3.681614 28 C 4.203058 4.693195 3.806573 4.771996 4.693535 29 C 4.523696 5.048762 4.346820 5.122780 5.147427 30 C 4.237487 4.365210 3.842853 4.415302 4.689001 31 C 3.584141 3.090219 2.554047 3.111839 3.649201 32 H 3.129567 4.454426 5.178349 6.606807 7.553475 33 H 1.081597 2.861583 3.525889 4.817427 5.837211 34 H 4.281851 2.622206 1.931531 2.536926 3.106737 35 H 4.895387 2.768317 2.165949 1.093334 2.160867 36 H 8.138470 5.720367 5.872018 4.950008 5.679395 37 H 8.606587 6.502810 6.806542 6.303103 7.046359 38 H 10.092270 8.299495 8.558202 8.276054 8.865663 39 H 8.626576 7.271472 6.969343 7.084835 7.205682 40 H 6.838685 5.127640 4.648721 4.614758 4.772575 41 H 3.859506 3.810867 2.736482 3.877213 3.825178 42 H 5.346913 6.093337 5.429672 6.175237 6.117891 43 H 4.902162 5.042143 4.687621 5.084948 5.405954 44 H 2.748653 1.091606 2.187454 2.818657 4.240884 45 H 3.314486 1.091668 2.179275 2.761075 4.184081 46 H 5.981105 4.192752 2.765394 2.163005 1.091741 47 H 6.787360 4.713556 3.502545 2.171211 1.092239 48 H 5.787582 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610188 5.704016 0.000000 20 C 3.595351 2.535447 1.474387 4.229740 0.000000 21 C 4.715815 3.026317 2.502250 3.721979 1.400482 22 C 5.972770 4.403667 3.774441 2.455359 2.420821 23 C 6.316136 5.196860 4.265375 1.438658 2.791083 24 C 5.538799 4.937612 3.764482 2.456426 2.420365 25 C 4.154522 3.757122 2.486618 3.724069 1.399826 26 C 3.861388 6.237272 5.764050 10.336342 6.786023 27 C 4.890336 7.259069 6.597028 10.623140 7.434023 28 C 6.140720 8.543344 7.946927 11.972657 8.815749 29 C 6.575366 8.973370 8.566076 12.990129 9.583936 30 C 5.852803 8.173543 7.947320 12.764363 9.096511 31 C 4.503732 6.807730 6.584544 11.501003 7.754046 32 H 6.771847 7.996046 7.091466 8.940658 7.186820 33 H 5.693866 7.604676 7.196158 11.288411 8.065630 34 H 2.522486 4.278932 3.262430 7.142187 3.856189 35 H 2.120273 4.255642 4.327228 9.806257 5.702958 36 H 3.489926 1.079692 2.208381 6.599952 2.934398 37 H 4.817350 2.737936 2.724184 4.589582 2.159709 38 H 6.862698 5.071779 4.650707 2.671082 3.405947 39 H 6.184735 5.877931 4.636272 2.673106 3.405342 40 H 3.772843 4.023317 2.683260 4.600322 2.149140 41 H 4.929961 7.191084 6.352629 9.895169 7.004770 42 H 7.641058 10.040348 9.644635 14.016554 10.657954 43 H 6.484416 8.709543 8.627258 13.634093 9.850244 44 H 3.351596 5.078093 4.946067 9.820934 6.065543 45 H 2.564230 3.917470 3.498388 8.054244 4.423301 46 H 2.756048 4.794574 4.179198 8.561139 5.074732 47 H 2.696661 4.495614 4.398075 9.428327 5.583297 48 H 3.437404 5.712065 5.401933 10.235713 6.524964 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043156 9.094176 9.062677 7.972180 6.755463 27 C 8.751704 9.673145 9.446134 8.242718 7.147620 28 C 10.133500 11.059485 10.815949 9.594859 8.519490 29 C 10.860030 11.885005 11.770824 10.608560 9.453300 30 C 10.304260 11.426015 11.472658 10.406422 9.166401 31 C 8.939899 10.082306 10.183418 9.165265 7.896524 32 H 7.977271 8.427348 8.140705 7.360328 6.849374 33 H 9.076962 10.046632 10.108073 9.211300 8.148995 34 H 5.175503 6.058438 5.889979 4.774802 3.598508 35 H 6.796179 8.068374 8.396178 7.547223 6.170882 36 H 2.926058 4.245388 5.259624 5.274991 4.279016 37 H 1.084880 2.136479 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344030 9.150910 8.790046 7.531592 6.537548 42 H 11.939711 12.955280 12.815459 11.634118 10.498762 43 H 11.007157 12.180917 12.313800 11.297211 10.025324 44 H 7.008868 8.169782 8.492899 7.736956 6.502689 45 H 5.355549 6.449296 6.740476 6.029388 4.845703 46 H 6.432151 7.417526 7.287144 6.130131 4.898586 47 H 6.784393 7.936872 8.077450 7.109368 5.797423 48 H 7.829528 8.930553 8.921505 7.809987 6.527746 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555747 5.486399 6.282342 7.062377 7.116564 33 H 3.026043 3.484170 3.852109 3.854863 3.435926 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739863 4.020293 4.968301 5.018284 4.062166 36 H 7.288112 8.332780 9.610361 10.006594 9.160148 37 H 8.325689 9.172530 10.535559 11.145367 10.466036 38 H 10.066699 10.690400 12.076596 12.870363 12.364790 39 H 8.213285 8.302472 9.607636 10.716248 10.653851 40 H 5.948229 6.225168 7.577997 8.564212 8.370353 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734897 3.973922 4.898686 4.949046 4.018691 45 H 3.456499 4.470855 5.686996 6.109058 5.412057 46 H 3.350401 3.701926 4.812328 5.528517 5.299709 47 H 4.010670 4.736858 5.666154 6.000055 5.444450 48 H 2.669738 3.181401 3.947201 4.292498 3.923323 31 32 33 34 35 31 C 0.000000 32 H 6.411515 0.000000 33 H 2.987877 4.162497 0.000000 34 H 4.436404 4.881003 4.865418 0.000000 35 H 2.792147 7.124608 4.746480 3.537612 0.000000 36 H 7.798887 8.815409 8.533833 5.318143 5.198804 37 H 9.084028 8.440419 9.244435 5.702678 6.800863 38 H 11.008009 9.191796 10.887686 7.081058 8.937794 39 H 9.484283 7.399854 9.493958 5.053157 8.091928 40 H 7.156023 6.464197 7.559720 2.810598 5.629122 41 H 3.371465 5.128726 4.055828 3.180202 4.515087 42 H 3.388367 7.825316 4.616193 6.935453 6.025877 43 H 2.133800 7.914515 3.969319 6.558044 4.529358 44 H 2.787705 5.163010 2.714177 3.617893 2.592943 45 H 4.094696 4.590177 3.807004 2.510066 3.091225 46 H 4.293686 7.291110 6.156133 2.657912 3.062331 47 H 4.447394 8.528195 6.766052 3.933999 2.517888 48 H 3.119822 7.773015 5.643935 3.751429 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309973 0.000000 38 H 4.712105 2.466653 0.000000 39 H 6.289119 4.958116 4.298251 0.000000 40 H 4.746972 4.295629 4.958571 2.481846 0.000000 41 H 8.267803 8.877824 10.191185 7.486514 5.567714 42 H 11.068916 12.228503 13.944771 11.703277 9.590525 43 H 9.643810 11.082692 13.086117 11.599318 9.274027 44 H 5.965995 7.004287 8.971496 8.267215 6.075385 45 H 4.825001 5.459884 7.269877 6.604337 4.538179 46 H 5.807184 6.867861 8.445896 6.358163 4.011374 47 H 5.388581 6.974396 8.872185 7.525509 5.128729 48 H 6.710516 8.108411 9.923108 8.076591 5.683640 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466639 5.945769 4.491578 0.000000 45 H 4.550925 7.164021 6.059300 1.779292 0.000000 46 H 3.530800 6.493103 6.136218 4.755736 4.369446 47 H 4.902371 6.922404 6.029084 4.927147 4.844579 48 H 3.520048 5.196628 4.635353 4.446889 4.747882 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219043830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000021 -0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2985 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 -0.000004280 -0.000002166 2 9 -0.000001158 -0.000001856 -0.000000529 3 9 0.000001957 0.000004355 0.000001527 4 8 0.000000700 0.000001305 0.000000589 5 7 -0.000002860 0.000001039 0.000001491 6 7 -0.000003212 0.000002345 0.000002096 7 7 -0.000004000 0.000003240 0.000002747 8 7 0.000000648 -0.000001241 -0.000001149 9 7 0.000001161 0.000001526 0.000000332 10 6 -0.000003737 0.000003111 0.000002759 11 6 -0.000003406 0.000001641 0.000001890 12 6 -0.000001950 -0.000000323 0.000000448 13 6 -0.000000019 -0.000000022 -0.000000129 14 6 0.000000807 -0.000001532 -0.000000967 15 6 0.000002883 -0.000001197 -0.000001514 16 6 0.000000742 -0.000002246 -0.000001211 17 6 -0.000000081 -0.000003845 -0.000001874 18 6 0.000000551 -0.000002292 -0.000001307 19 6 0.000001279 0.000000867 0.000000302 20 6 0.000000612 -0.000001447 -0.000000926 21 6 -0.000000174 -0.000002264 -0.000000964 22 6 -0.000000167 -0.000001463 -0.000000695 23 6 0.000000856 0.000000121 -0.000000287 24 6 0.000001670 0.000000991 -0.000000197 25 6 0.000001552 0.000000160 -0.000000420 26 6 0.000000277 0.000000679 0.000000131 27 6 0.000000853 0.000002323 0.000000922 28 6 0.000001317 0.000002748 0.000001064 29 6 0.000000586 0.000001870 0.000000676 30 6 -0.000000336 0.000000300 0.000000244 31 6 -0.000000220 -0.000000458 0.000000119 32 1 -0.000004084 0.000004251 0.000003366 33 1 -0.000003476 0.000001286 0.000001692 34 1 0.000000743 0.000000852 0.000000172 35 1 0.000000348 -0.000002527 -0.000001305 36 1 -0.000000314 -0.000004902 -0.000002246 37 1 -0.000000937 -0.000003491 -0.000001416 38 1 -0.000000607 -0.000002138 -0.000000826 39 1 0.000002381 0.000002179 0.000000334 40 1 0.000002075 0.000000801 -0.000000234 41 1 0.000001486 0.000003084 0.000000991 42 1 0.000000735 0.000002372 0.000000872 43 1 -0.000000760 -0.000000521 -0.000000071 44 1 -0.000002621 -0.000001291 0.000000200 45 1 -0.000002194 -0.000000860 0.000000180 46 1 0.000003407 -0.000000195 -0.000001174 47 1 0.000003530 -0.000002265 -0.000002221 48 1 0.000003122 -0.000000785 -0.000001314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004902 RMS 0.000001854 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 0.000000120 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 5.46D-12 DEPred=-9.78D-12 R=-5.58D-01 Trust test=-5.58D-01 RLast= 5.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.38136390D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 -0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 -0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 -0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24516 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 0.00000 0.00000 2.10563 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 -0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 -0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.000741D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963349 7.934000 6.651643 2 9 0 -2.033486 10.791894 2.892932 3 9 0 2.330424 9.570792 -0.073280 4 8 0 1.107538 8.410849 4.416134 5 7 0 1.139987 11.152632 5.064394 6 7 0 2.168723 10.875934 5.890152 7 7 0 2.738557 12.508515 4.434602 8 7 0 -0.478881 7.355827 6.488334 9 7 0 3.707016 4.241671 12.056704 10 6 0 3.100281 11.713520 5.476495 11 6 0 1.500105 12.121378 4.200869 12 6 0 -0.086707 10.387097 5.130323 13 6 0 -0.047052 9.169798 4.171171 14 6 0 -1.327774 8.298346 4.357742 15 6 0 -1.293612 7.068925 3.440063 16 6 0 -1.457887 7.852557 5.790811 17 6 0 -2.195273 7.250135 8.027591 18 6 0 -0.874474 7.014125 7.766723 19 6 0 2.936087 4.713991 11.333910 20 6 0 0.108865 6.431829 8.698279 21 6 0 -0.140721 6.388260 10.075653 22 6 0 0.780874 5.823510 10.942990 23 6 0 1.975864 5.299554 10.436788 24 6 0 2.241301 5.347014 9.064420 25 6 0 1.310581 5.910824 8.204372 26 6 0 0.048632 9.668731 2.734306 27 6 0 1.163732 9.371487 1.952151 28 6 0 1.248230 9.869655 0.660836 29 6 0 0.260968 10.664925 0.101213 30 6 0 -0.856151 10.968305 0.872953 31 6 0 -0.940074 10.468422 2.161385 32 1 0 4.072569 11.757367 5.945609 33 1 0 0.833815 12.504608 3.439919 34 1 0 1.010892 8.011573 5.298151 35 1 0 -2.196970 8.913821 4.110622 36 1 0 -2.752095 7.042091 8.928923 37 1 0 -1.053405 6.815225 10.477740 38 1 0 0.587718 5.792749 12.009283 39 1 0 3.170536 4.941118 8.680809 40 1 0 1.505624 5.946059 7.138825 41 1 0 1.961095 8.762100 2.357483 42 1 0 0.371477 11.034042 -0.911226 43 1 0 -1.661415 11.585854 0.492817 44 1 0 -0.929918 11.037492 4.890357 45 1 0 -0.180574 10.044693 6.162644 46 1 0 -0.400365 6.477156 3.649385 47 1 0 -2.176678 6.447458 3.604259 48 1 0 -1.273990 7.375099 2.391700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812495 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668727 4.225582 4.795389 0.000000 5 N 5.451268 3.862163 5.505911 2.817564 0.000000 6 N 5.964312 5.162262 6.106722 3.061942 1.347864 7 N 7.638926 5.300559 5.396091 4.410378 2.188717 8 N 2.556078 5.210592 7.473490 2.814927 4.366242 9 N 9.345681 12.642527 13.320324 9.083922 10.160877 10 C 7.241089 5.820632 5.998663 4.000378 2.080187 11 C 6.592636 3.995559 5.046114 3.737442 1.346785 12 C 4.075191 2.993280 5.795374 2.416990 1.447469 13 C 4.023024 2.865486 4.881450 1.403242 2.477608 14 C 2.840746 2.976823 5.885192 2.438609 3.838770 15 C 3.721642 3.835004 5.633521 2.918732 5.023696 16 C 1.736111 4.167579 7.189659 2.963584 4.262291 17 C 1.717803 6.239788 9.565118 5.029755 5.927392 18 C 2.540271 6.274447 8.847235 4.135899 5.337404 19 C 8.191180 11.527691 12.412869 8.053942 9.164546 20 C 3.985440 7.569801 9.577508 4.821891 6.046017 21 C 4.698978 8.635163 10.919520 6.138337 7.032224 22 C 6.073634 9.869594 11.738885 7.028576 7.942695 23 C 6.757475 10.156301 11.350362 6.832454 7.988732 24 C 6.293042 9.274038 10.067065 5.681467 7.135706 25 C 4.977016 7.951038 9.107961 4.543357 6.112701 26 C 5.237065 2.371049 3.619213 2.352040 2.970240 27 C 6.417507 3.622820 2.345904 2.645221 3.585959 28 C 7.574558 4.074608 1.341414 4.031150 4.587926 29 C 7.795018 3.615845 2.347386 4.941263 5.063961 30 C 6.858612 2.344687 3.605920 4.790698 4.646151 31 C 5.538895 1.354749 4.061480 3.675624 3.636243 32 H 8.038705 6.894554 6.636505 4.725451 3.121263 33 H 6.754561 3.384375 4.815566 4.217437 2.135532 34 H 4.199113 4.773207 5.746703 0.972994 3.152390 35 H 2.829165 2.244249 6.199512 3.356500 4.130041 36 H 2.454819 7.142171 10.642650 6.093893 6.854155 37 H 4.420245 8.619963 11.417857 6.630140 7.275190 38 H 6.774906 10.722408 12.778849 8.048639 8.790042 39 H 7.120352 9.737194 9.938498 5.872176 7.468902 40 H 4.915382 7.350851 8.113781 3.694145 5.616525 41 H 6.586024 4.512588 2.588242 2.256098 3.703543 42 H 8.827701 4.507117 2.584710 5.983618 6.026002 43 H 7.277514 2.555261 4.507296 5.756750 5.379112 44 H 4.107144 2.295188 6.117085 3.357881 2.080397 45 H 3.526753 3.831789 6.739172 2.716427 2.043909 46 H 4.207711 4.675069 5.557520 2.569210 5.122012 47 H 3.480690 4.404612 6.602535 3.911536 5.938932 48 H 4.616646 3.535895 4.887637 3.292838 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445086 6.412482 0.000000 9 N 9.187283 11.286056 7.630625 0.000000 10 C 1.319265 1.359560 5.729198 9.974758 0.000000 11 C 2.202693 1.318435 5.644410 11.343473 2.086656 12 C 2.429663 3.600910 3.344637 10.006665 3.469311 13 C 3.282599 4.356151 2.974258 10.028015 4.252070 14 C 4.606272 5.853758 2.479594 10.053842 5.702867 15 C 5.699475 6.843730 3.168289 10.355972 6.710113 16 C 4.722603 6.413064 1.300666 8.886852 5.981866 17 C 6.062964 8.056228 2.307917 7.753813 7.380568 18 C 5.262713 7.371930 1.381134 6.861522 6.567202 19 C 8.257899 10.411247 6.490062 1.157518 9.128509 20 C 5.646120 7.875299 2.466388 5.387254 6.872025 21 C 6.556766 8.807339 3.730870 4.830889 7.746918 22 C 7.279031 9.533149 4.876365 3.507832 8.363877 23 C 7.197577 9.411539 5.083731 2.596176 8.185828 24 C 6.375752 8.542223 4.250993 3.510537 7.358223 25 C 5.544758 7.731740 2.869667 4.834195 6.656997 26 C 3.988920 4.265100 4.440780 11.390516 4.584029 27 C 4.333730 4.299254 5.228578 11.614013 4.653638 28 C 5.404225 4.840038 6.577384 12.945487 5.479096 29 C 6.098842 5.321235 7.231378 14.002400 6.168866 30 C 5.859239 5.289567 6.687664 13.825570 6.115660 31 C 4.871795 4.781404 5.350088 12.581145 5.372588 32 H 2.098721 2.151035 6.354826 9.693544 1.080432 33 H 3.230820 2.148826 6.125843 12.279267 3.148068 34 H 3.145728 4.894183 2.016423 8.195076 4.254617 35 H 5.106456 6.114427 3.321550 10.946518 6.145306 36 H 6.938800 8.957007 3.349986 7.703602 8.245715 37 H 6.922242 9.127543 4.066655 5.637191 8.139954 38 H 8.110618 10.349078 5.836243 3.483979 9.167651 39 H 6.634263 8.688060 4.894488 3.489083 7.492529 40 H 5.128602 7.204080 2.519691 5.651248 6.210465 41 H 4.122033 4.353677 4.999502 10.842389 4.442619 42 H 7.036606 6.029512 8.306977 15.014304 6.979329 43 H 6.656212 5.979023 7.432210 14.713278 6.893989 44 H 3.259949 3.978609 4.038765 10.910585 4.128326 45 H 2.506873 4.192597 2.724897 9.139385 3.744302 46 H 5.565114 6.844464 2.972854 9.620342 6.558381 47 H 6.612051 7.847637 3.467785 10.532197 7.686544 48 H 6.028871 6.828319 4.173126 11.315525 6.890000 11 12 13 14 15 11 C 0.000000 12 C 2.527763 0.000000 13 C 3.332627 1.550278 0.000000 14 C 4.757844 2.549512 1.560284 0.000000 15 C 5.823312 3.914571 2.549921 1.534528 0.000000 16 C 5.431433 2.956396 2.519685 1.506435 2.483361 17 C 7.213087 4.762431 4.813723 3.913961 4.678807 18 C 6.666182 4.352945 4.273119 3.670948 4.347260 19 C 10.383241 8.933415 8.947523 8.927208 9.260070 20 C 7.384661 5.330357 5.292966 4.938429 5.479203 21 C 8.371024 6.360024 6.527529 6.144269 6.769307 22 C 9.254006 7.440842 7.598726 7.344161 7.883430 23 C 9.254746 7.635173 7.637339 7.540663 7.923025 24 C 8.372306 6.804350 6.617713 6.603142 6.862506 25 C 7.391544 5.607068 5.360110 5.240014 5.551726 26 C 3.205161 2.505048 1.524031 2.531401 3.009768 27 C 3.568162 3.563122 2.535888 3.625755 3.681604 28 C 4.203038 4.693198 3.806574 4.771993 4.693522 29 C 4.523704 5.048764 4.346820 5.122776 5.147412 30 C 4.237516 4.365209 3.842852 4.415299 4.688986 31 C 3.584165 3.090218 2.554046 3.111836 3.649189 32 H 3.129568 4.454425 5.178361 6.606804 7.553486 33 H 1.081597 2.861586 3.525849 4.817417 5.837173 34 H 4.281805 2.622214 1.931532 2.536922 3.106737 35 H 4.895399 2.768311 2.165949 1.093334 2.160867 36 H 8.138480 5.720378 5.872018 4.950007 5.679391 37 H 8.606671 6.502895 6.806583 6.303118 7.046343 38 H 10.092340 8.299578 8.558236 8.276063 8.865640 39 H 8.626490 7.271470 6.969322 7.084821 7.205665 40 H 6.838580 5.127613 4.648684 4.614740 4.772567 41 H 3.859448 3.810873 2.736483 3.877211 3.825172 42 H 5.346925 6.093339 5.429671 6.175233 6.117875 43 H 4.902208 5.042141 4.687620 5.084945 5.405939 44 H 2.748675 1.091605 2.187455 2.818668 4.240890 45 H 3.314493 1.091668 2.179274 2.761063 4.184076 46 H 5.981067 4.192756 2.765395 2.163005 1.091741 47 H 6.787344 4.713556 3.502546 2.171211 1.092239 48 H 5.787561 4.240499 2.809419 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610191 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229741 0.000000 21 C 4.715821 3.026313 2.502251 3.721980 1.400483 22 C 5.972774 4.403664 3.774442 2.455360 2.420822 23 C 6.316136 5.196863 4.265376 1.438659 2.791084 24 C 5.538795 4.937618 3.764483 2.456427 2.420365 25 C 4.154518 3.757128 2.486619 3.724069 1.399826 26 C 3.861387 6.237273 5.764051 10.336345 6.786025 27 C 4.890332 7.259064 6.597021 10.623131 7.434015 28 C 6.140716 8.543340 7.946921 11.972645 8.815740 29 C 6.575364 8.973371 8.566074 12.990126 9.583933 30 C 5.852803 8.173548 7.947324 12.764370 9.096516 31 C 4.503733 6.807736 6.584549 11.501014 7.754053 32 H 6.771813 7.995976 7.091406 8.940611 7.186759 33 H 5.693871 7.604709 7.196172 11.288417 8.065640 34 H 2.522473 4.278916 3.262416 7.142185 3.856178 35 H 2.120274 4.255643 4.327230 9.806260 5.702960 36 H 3.489925 1.079692 2.208383 6.599957 2.934401 37 H 4.817361 2.737926 2.724186 4.589581 2.159710 38 H 6.862704 5.071774 4.650708 2.671083 3.405947 39 H 6.184729 5.877938 4.636272 2.673106 3.405342 40 H 3.772834 4.023326 2.683261 4.600322 2.149141 41 H 4.929954 7.191075 6.352617 9.895152 7.004756 42 H 7.641055 10.040349 9.644632 14.016548 10.657950 43 H 6.484417 8.709551 8.627265 13.634105 9.850252 44 H 3.351623 5.078133 4.946114 9.821000 6.065597 45 H 2.564224 3.917473 3.498416 8.054313 4.423348 46 H 2.756046 4.794567 4.179185 8.561109 5.074711 47 H 2.696660 4.495609 4.398062 9.428297 5.583277 48 H 3.437403 5.712061 5.401925 10.235691 6.524951 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043178 9.094196 9.062680 7.972162 6.755442 27 C 8.751716 9.673154 9.446125 8.242688 7.147588 28 C 10.133512 11.059493 10.815938 9.594826 8.519457 29 C 10.860050 11.885021 11.770820 10.608533 9.453272 30 C 10.304288 11.426041 11.472663 10.406405 9.166381 31 C 8.939929 10.082334 10.183428 9.165253 7.896508 32 H 7.977242 8.427321 8.140652 7.360241 6.849281 33 H 9.077026 10.046689 10.108079 9.211253 8.148945 34 H 5.175508 6.058443 5.889975 4.774784 3.598482 35 H 6.796191 8.068384 8.396181 7.547217 6.170874 36 H 2.926049 4.245383 5.259629 5.275003 4.279028 37 H 1.084880 2.136477 3.387537 3.874043 3.402143 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146623 1.083823 41 H 8.344033 9.150910 8.790029 7.531555 6.537511 42 H 11.939730 12.955295 12.815453 11.634089 10.498733 43 H 11.007190 12.180948 12.313811 11.297198 10.025308 44 H 7.008958 8.169871 8.492962 7.736987 6.502711 45 H 5.355626 6.449378 6.740540 6.029425 4.845727 46 H 6.432125 7.417496 7.287116 6.130108 4.898568 47 H 6.784362 7.936838 8.077422 7.109351 5.797412 48 H 7.829514 8.930535 8.921485 7.809968 6.527730 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555802 5.486480 6.282449 7.062485 7.116652 33 H 3.025987 3.484070 3.852014 3.854808 3.435916 34 H 3.200847 3.615030 5.001349 5.883097 5.640079 35 H 2.739866 4.020295 4.968304 5.018286 4.062168 36 H 7.288113 8.332775 9.610358 10.006595 9.160154 37 H 8.325728 9.172559 10.535590 11.145406 10.466084 38 H 10.066730 10.690420 12.076618 12.870393 12.364829 39 H 8.213252 8.302426 9.607586 10.716204 10.653817 40 H 5.948184 6.225113 7.577941 8.564160 8.370310 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734890 3.973914 4.898675 4.949032 4.018677 45 H 3.456499 4.470863 5.687003 6.109059 5.412051 46 H 3.350391 3.701912 4.812311 5.528499 5.299692 47 H 4.010663 4.736849 5.666141 6.000040 5.444436 48 H 2.669729 3.181392 3.947188 4.292480 3.923304 31 32 33 34 35 31 C 0.000000 32 H 6.411578 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.880988 4.865362 0.000000 35 H 2.792149 7.124609 4.746498 3.537606 0.000000 36 H 7.798893 8.815330 8.533874 5.318127 5.198804 37 H 9.084077 8.440414 9.244545 5.702693 6.800885 38 H 11.008050 9.191790 10.887774 7.081070 8.937809 39 H 9.484255 7.399746 9.493870 5.053131 8.091916 40 H 7.155984 6.464076 7.559616 2.810549 5.629105 41 H 3.371464 5.128801 4.055711 3.180205 4.515088 42 H 3.388367 7.825437 4.616143 6.935455 6.025879 43 H 2.133801 7.914602 3.969343 6.558044 4.529359 44 H 2.787693 5.163008 2.714213 3.617904 2.592949 45 H 4.094687 4.590162 3.807020 2.510083 3.091200 46 H 4.293673 7.291119 6.156074 2.657915 3.062331 47 H 4.447383 8.528197 6.766028 3.933996 2.517889 48 H 3.119806 7.773046 5.643887 3.751432 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309946 0.000000 38 H 4.712094 2.466651 0.000000 39 H 6.289135 4.958116 4.298251 0.000000 40 H 4.746990 4.295629 4.958571 2.481845 0.000000 41 H 8.267794 8.877843 10.191195 7.486461 5.567654 42 H 11.068916 12.228542 13.944801 11.703230 9.590473 43 H 9.643819 11.082746 13.086163 11.599288 9.273987 44 H 5.966035 7.004401 8.971603 8.267226 6.075373 45 H 4.825002 5.459977 7.269972 6.604360 4.538171 46 H 5.807178 6.867836 8.445864 6.358142 4.011365 47 H 5.388575 6.974362 8.872145 7.525498 5.128733 48 H 6.710513 8.108400 9.923089 8.076569 5.683626 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945755 4.491564 0.000000 45 H 4.550939 7.164022 6.059291 1.779292 0.000000 46 H 3.530789 6.493083 6.136201 4.755744 4.369450 47 H 4.902365 6.922388 6.029069 4.927156 4.844570 48 H 3.520045 5.196609 4.635333 4.446886 4.747874 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367493 0.0722978 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216726239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000073 0.000003 0.000003 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2936 901. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2768 371. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000072 -0.000004336 -0.000002159 2 9 -0.000001255 -0.000001784 -0.000000683 3 9 0.000002158 0.000004345 0.000001422 4 8 0.000000660 0.000001225 0.000000082 5 7 -0.000002646 0.000001028 0.000001231 6 7 -0.000002927 0.000001685 0.000001682 7 7 -0.000003780 0.000002907 0.000002681 8 7 0.000000637 -0.000001321 -0.000000787 9 7 0.000001259 0.000001613 0.000000418 10 6 -0.000003922 0.000003636 0.000003015 11 6 -0.000003990 0.000002003 0.000002310 12 6 -0.000002129 -0.000000510 0.000000549 13 6 -0.000000086 0.000000253 0.000000080 14 6 0.000001002 -0.000001546 -0.000001057 15 6 0.000002868 -0.000001129 -0.000001372 16 6 0.000000580 -0.000002306 -0.000001367 17 6 -0.000000089 -0.000003937 -0.000001903 18 6 0.000000422 -0.000002262 -0.000001209 19 6 0.000000849 0.000000907 -0.000000071 20 6 0.000000610 -0.000001474 -0.000000791 21 6 -0.000000201 -0.000002258 -0.000001097 22 6 0.000000321 -0.000001584 -0.000000727 23 6 0.000000865 0.000000194 -0.000000146 24 6 0.000001648 0.000000848 0.000000165 25 6 0.000001480 0.000000158 -0.000000413 26 6 0.000000404 0.000000679 0.000000314 27 6 0.000001091 0.000002242 0.000000738 28 6 0.000000885 0.000002837 0.000001294 29 6 0.000000657 0.000001857 0.000000645 30 6 -0.000000174 0.000000260 0.000000188 31 6 -0.000000331 -0.000000280 0.000000015 32 1 -0.000004091 0.000004201 0.000003301 33 1 -0.000003497 0.000001300 0.000001695 34 1 0.000000687 0.000000881 0.000000148 35 1 0.000000357 -0.000002510 -0.000001311 36 1 -0.000000195 -0.000004869 -0.000002324 37 1 -0.000000877 -0.000003412 -0.000001448 38 1 -0.000000559 -0.000002060 -0.000000900 39 1 0.000002303 0.000002170 0.000000354 40 1 0.000002024 0.000000773 -0.000000280 41 1 0.000001521 0.000003029 0.000001032 42 1 0.000000720 0.000002364 0.000000968 43 1 -0.000000732 -0.000000529 -0.000000040 44 1 -0.000002519 -0.000001289 0.000000185 45 1 -0.000002191 -0.000000708 0.000000328 46 1 0.000003492 -0.000000202 -0.000001198 47 1 0.000003507 -0.000002293 -0.000002200 48 1 0.000003107 -0.000000796 -0.000001356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004869 RMS 0.000001855 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 0.000000095 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 2.00D-11 DEPred=-1.00D-10 R=-2.00D-01 Trust test=-2.00D-01 RLast= 1.94D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-1.15078059D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Quartic linear search produced a step of -0.68368. Iteration 1 RMS(Cart)= 0.00003357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 -0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 -0.00000 0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 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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=-1.006520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963358 7.933963 6.651630 2 9 0 -2.033475 10.791897 2.892945 3 9 0 2.330437 9.570810 -0.073270 4 8 0 1.107540 8.410826 4.416126 5 7 0 1.139995 11.152628 5.064381 6 7 0 2.168769 10.875914 5.890085 7 7 0 2.738516 12.508563 4.434578 8 7 0 -0.478881 7.355824 6.488338 9 7 0 3.707008 4.241687 12.056724 10 6 0 3.100296 11.713532 5.476425 11 6 0 1.500061 12.121416 4.200881 12 6 0 -0.086689 10.387080 5.130333 13 6 0 -0.047045 9.169786 4.171174 14 6 0 -1.327772 8.298341 4.357742 15 6 0 -1.293619 7.068925 3.440057 16 6 0 -1.457887 7.852546 5.790809 17 6 0 -2.195283 7.250100 8.027580 18 6 0 -0.874479 7.014110 7.766722 19 6 0 2.936078 4.714001 11.333927 20 6 0 0.108859 6.431821 8.698282 21 6 0 -0.140717 6.388285 10.075659 22 6 0 0.780877 5.823540 10.943001 23 6 0 1.975856 5.299558 10.436801 24 6 0 2.241284 5.346986 9.064429 25 6 0 1.310565 5.910791 8.204376 26 6 0 0.048641 9.668730 2.734313 27 6 0 1.163741 9.371491 1.952157 28 6 0 1.248242 9.869668 0.660847 29 6 0 0.260981 10.664942 0.101227 30 6 0 -0.856138 10.968318 0.872968 31 6 0 -0.940064 10.468426 2.161396 32 1 0 4.072602 11.757376 5.945500 33 1 0 0.833734 12.504664 3.439973 34 1 0 1.010902 8.011559 5.298149 35 1 0 -2.196964 8.913823 4.110626 36 1 0 -2.752110 7.042041 8.928907 37 1 0 -1.053392 6.815272 10.477743 38 1 0 0.587730 5.792804 12.009296 39 1 0 3.170511 4.941070 8.680820 40 1 0 1.505600 5.946003 7.138827 41 1 0 1.961104 8.762100 2.357486 42 1 0 0.371492 11.034067 -0.911209 43 1 0 -1.661401 11.585871 0.492836 44 1 0 -0.929910 11.037468 4.890384 45 1 0 -0.180535 10.044672 6.162655 46 1 0 -0.400372 6.477151 3.649372 47 1 0 -2.176686 6.447460 3.604254 48 1 0 -1.274000 7.375104 2.391696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812502 0.000000 3 F 8.713657 5.416014 0.000000 4 O 4.668735 4.225583 4.795385 0.000000 5 N 5.451300 3.862145 5.505884 2.817582 0.000000 6 N 5.964374 5.162244 6.106639 3.061931 1.347863 7 N 7.638956 5.300516 5.396074 4.410428 2.188717 8 N 2.556078 5.210586 7.473495 2.814928 4.366249 9 N 9.345680 12.642517 13.320333 9.083925 10.160883 10 C 7.241143 5.820600 5.998587 4.000397 2.080186 11 C 6.592650 3.995521 5.046135 3.737497 1.346784 12 C 4.075212 2.993286 5.795367 2.416993 1.447469 13 C 4.023033 2.865487 4.881450 1.403242 2.477609 14 C 2.840745 2.976821 5.885197 2.438608 3.838771 15 C 3.721628 3.835002 5.633532 2.918728 5.023697 16 C 1.736111 4.167578 7.189664 2.963587 4.262304 17 C 1.717803 6.239790 9.565125 5.029764 5.927424 18 C 2.540270 6.274444 8.847241 4.135904 5.337423 19 C 8.191179 11.527682 12.412878 8.053945 9.164554 20 C 3.985440 7.569795 9.577515 4.821896 6.046032 21 C 4.698979 8.635144 10.919516 6.138333 7.032219 22 C 6.073635 9.869577 11.738884 7.028573 7.942690 23 C 6.757473 10.156293 11.350370 6.832458 7.988742 24 C 6.293040 9.274041 10.067084 5.681479 7.135734 25 C 4.977013 7.951044 9.107980 4.543372 6.112734 26 C 5.237072 2.371049 3.619213 2.352038 2.970222 27 C 6.417513 3.622820 2.345904 2.645218 3.585937 28 C 7.574563 4.074608 1.341414 4.031147 4.587899 29 C 7.795023 3.615845 2.347386 4.941261 5.063931 30 C 6.858616 2.344686 3.605920 4.790696 4.646123 31 C 5.538900 1.354749 4.061480 3.675623 3.636220 32 H 8.038771 6.894521 6.636400 4.725461 3.121263 33 H 6.754551 3.384331 4.815651 4.217506 2.135532 34 H 4.199128 4.773208 5.746701 0.972994 3.152401 35 H 2.829166 2.244246 6.199515 3.356499 4.130035 36 H 2.454820 7.142177 10.642657 6.093903 6.854193 37 H 4.420247 8.619934 11.417844 6.630129 7.275170 38 H 6.774908 10.722383 12.778841 8.048632 8.790026 39 H 7.120349 9.737204 9.938527 5.872194 7.468941 40 H 4.915377 7.350868 8.113811 3.694172 5.616578 41 H 6.586031 4.512588 2.588242 2.256095 3.703528 42 H 8.827706 4.507116 2.584710 5.983616 6.025971 43 H 7.277518 2.555261 4.507296 5.756748 5.379083 44 H 4.107145 2.295196 6.117092 3.357882 2.080395 45 H 3.526796 3.831806 6.739161 2.716423 2.043911 46 H 4.207701 4.675065 5.557527 2.569204 5.122017 47 H 3.480667 4.404611 6.602549 3.911532 5.938935 48 H 4.616632 3.535891 4.887653 3.292837 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445108 6.412510 0.000000 9 N 9.187306 11.286112 7.630625 0.000000 10 C 1.319266 1.359560 5.729231 9.974814 0.000000 11 C 2.202693 1.318435 5.644425 11.343501 2.086656 12 C 2.429665 3.600910 3.344623 10.006642 3.469312 13 C 3.282584 4.356164 2.974254 10.028009 4.252067 14 C 4.606273 5.853766 2.479596 10.053844 5.702873 15 C 5.699467 6.843745 3.168300 10.355988 6.710116 16 C 4.722631 6.413085 1.300666 8.886852 5.981897 17 C 6.063033 8.056269 2.307917 7.753811 7.380635 18 C 5.262761 7.371969 1.381134 6.861521 6.567257 19 C 8.257926 10.411303 6.490062 1.157518 9.128567 20 C 5.646163 7.875345 2.466388 5.387253 6.872083 21 C 6.556796 8.807359 3.730866 4.830889 7.746959 22 C 7.279058 9.533176 4.876362 3.507831 8.363920 23 C 7.197609 9.411593 5.083731 2.596176 8.185888 24 C 6.375795 8.542303 4.250996 3.510536 7.358300 25 C 5.544808 7.731818 2.869673 4.834194 6.657076 26 C 3.988876 4.265089 4.440778 11.390513 4.583993 27 C 4.333664 4.299250 5.228580 11.614016 4.653585 28 C 5.404150 4.840014 6.577387 12.945491 5.479026 29 C 6.098774 5.321189 7.231379 14.002401 6.168793 30 C 5.859187 5.289515 6.687662 13.825566 6.115597 31 C 4.871756 4.781366 5.350084 12.581139 5.372542 32 H 2.098721 2.151035 6.354866 9.693622 1.080432 33 H 3.230820 2.148826 6.125850 12.279288 3.148068 34 H 3.145723 4.894226 2.016430 8.195076 4.254639 35 H 5.106457 6.114415 3.321548 10.946516 6.145302 36 H 6.938881 8.957054 3.349986 7.703598 8.245794 37 H 6.922264 9.127539 4.066646 5.637192 8.139979 38 H 8.110637 10.349089 5.836238 3.483979 9.167683 39 H 6.634309 8.688160 4.894494 3.489082 7.492618 40 H 5.128662 7.204182 2.519702 5.651248 6.210558 41 H 4.121964 4.353695 4.999507 10.842395 4.442576 42 H 7.036534 6.029460 8.306978 15.014306 6.979248 43 H 6.656166 5.978960 7.432207 14.713272 6.893926 44 H 3.259956 3.978597 4.038736 10.910549 4.128325 45 H 2.506888 4.192597 2.724882 9.139348 3.744310 46 H 5.565105 6.844494 2.972870 9.620366 6.558390 47 H 6.612050 7.847650 3.467796 10.532215 7.686551 48 H 6.028852 6.828328 4.173136 11.315544 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332647 1.550278 0.000000 14 C 4.757851 2.549513 1.560284 0.000000 15 C 5.823329 3.914571 2.549921 1.534528 0.000000 16 C 5.431444 2.956396 2.519686 1.506435 2.483361 17 C 7.213107 4.762442 4.813729 3.913962 4.678802 18 C 6.666201 4.352940 4.273119 3.670949 4.347265 19 C 10.383269 8.933393 8.947518 8.927210 9.260086 20 C 7.384683 5.330344 5.292963 4.938430 5.479213 21 C 8.371019 6.359994 6.527516 6.144265 6.769318 22 C 9.254007 7.440811 7.598714 7.344159 7.883443 23 C 9.254773 7.635153 7.637334 7.540664 7.923039 24 C 8.372360 6.804345 6.617718 6.603148 6.862519 25 C 7.391599 5.607068 5.360118 5.240020 5.551737 26 C 3.205169 2.505046 1.524031 2.531403 3.009771 27 C 3.568187 3.563116 2.535887 3.625759 3.681613 28 C 4.203049 4.693194 3.806574 4.771996 4.693530 29 C 4.523693 5.048762 4.346820 5.122778 5.147418 30 C 4.237489 4.365209 3.842853 4.415299 4.688988 31 C 3.584143 3.090219 2.554047 3.111835 3.649189 32 H 3.129567 4.454426 5.178354 6.606810 7.553486 33 H 1.081597 2.861583 3.525881 4.817422 5.837199 34 H 4.281845 2.622207 1.931531 2.536929 3.106747 35 H 4.895385 2.768312 2.165949 1.093334 2.160867 36 H 8.138503 5.720394 5.872026 4.950008 5.679383 37 H 8.606641 6.502854 6.806561 6.303110 7.046352 38 H 10.092325 8.299539 8.558218 8.276059 8.865654 39 H 8.626565 7.271473 6.969333 7.084830 7.205679 40 H 6.838661 5.127631 4.648704 4.614751 4.772576 41 H 3.859491 3.810866 2.736482 3.877216 3.825183 42 H 5.346911 6.093337 5.429672 6.175236 6.117880 43 H 4.902168 5.042143 4.687621 5.084944 5.405939 44 H 2.748657 1.091606 2.187453 2.818655 4.240881 45 H 3.314487 1.091668 2.179276 2.761075 4.184085 46 H 5.981098 4.192754 2.765393 2.163005 1.091741 47 H 6.787356 4.713556 3.502546 2.171212 1.092239 48 H 5.787577 4.240500 2.809421 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026317 2.502250 3.721980 1.400483 22 C 5.972772 4.403667 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538798 4.937613 3.764482 2.456426 2.420365 25 C 4.154521 3.757123 2.486619 3.724069 1.399826 26 C 3.861389 6.237278 5.764052 10.336343 6.786024 27 C 4.890336 7.259071 6.597026 10.623135 7.434019 28 C 6.140719 8.543346 7.946925 11.972650 8.815744 29 C 6.575366 8.973375 8.566076 12.990127 9.583935 30 C 5.852803 8.173551 7.947323 12.764367 9.096514 31 C 4.503733 6.807739 6.584548 11.501009 7.754050 32 H 6.771849 7.996061 7.091476 8.940691 7.186835 33 H 5.693871 7.604704 7.196175 11.288436 8.065648 34 H 2.522483 4.278930 3.262426 7.142185 3.856184 35 H 2.120274 4.255644 4.327229 9.806258 5.702959 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737935 2.724185 4.589582 2.159709 38 H 6.862701 5.071779 4.650708 2.671082 3.405947 39 H 6.184733 5.877932 4.636272 2.673106 3.405342 40 H 3.772839 4.023318 2.683260 4.600322 2.149140 41 H 4.929959 7.191082 6.352624 9.895159 7.004763 42 H 7.641057 10.040353 9.644634 14.016550 10.657952 43 H 6.484417 8.709553 8.627263 13.634100 9.850248 44 H 3.351605 5.078122 4.946090 9.820965 6.065568 45 H 2.564238 3.917498 3.498413 8.054277 4.423330 46 H 2.756048 4.794565 4.179195 8.561132 5.074728 47 H 2.696657 4.495597 4.398065 9.428313 5.583286 48 H 3.437403 5.712056 5.401929 10.235709 6.524961 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043167 9.094185 9.062678 7.972171 6.755453 27 C 8.751709 9.673149 9.446128 8.242703 7.147604 28 C 10.133505 11.059488 10.815942 9.594841 8.519473 29 C 10.860040 11.885013 11.770821 10.608546 9.453285 30 C 10.304274 11.426028 11.472660 10.406413 9.166391 31 C 8.939914 10.082320 10.183423 9.165259 7.896516 32 H 7.977306 8.427388 8.140733 7.360336 6.849374 33 H 9.077003 10.046673 10.108096 9.211301 8.148992 34 H 5.175505 6.058440 5.889977 4.774794 3.598497 35 H 6.796184 8.068378 8.396179 7.547220 6.170879 36 H 2.926057 4.245387 5.259625 5.274994 4.279018 37 H 1.084880 2.136478 3.387538 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344030 9.150909 8.790036 7.531573 6.537529 42 H 11.939720 12.955287 12.815455 11.634103 10.498747 43 H 11.007174 12.180933 12.313806 11.297205 10.025316 44 H 7.008909 8.169823 8.492928 7.736970 6.502698 45 H 5.355591 6.449339 6.740508 6.029407 4.845717 46 H 6.432144 7.417518 7.287138 6.130127 4.898585 47 H 6.784376 7.936854 8.077437 7.109361 5.797418 48 H 7.829524 8.930548 8.921501 7.809985 6.527744 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555757 5.486411 6.282358 7.062393 7.116578 33 H 3.026029 3.484146 3.852085 3.854847 3.435919 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739866 4.020297 4.968306 5.018287 4.062167 36 H 7.288120 8.332782 9.610364 10.006601 9.160159 37 H 8.325707 9.172543 10.535573 11.145386 10.466060 38 H 10.066714 10.690408 12.076606 12.870377 12.364810 39 H 8.213269 8.302449 9.607610 10.716226 10.653834 40 H 5.948207 6.225141 7.577969 8.564186 8.370332 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734895 3.973919 4.898682 4.949043 4.018689 45 H 3.456499 4.470855 5.686996 6.109058 5.412057 46 H 3.350391 3.701917 4.812316 5.528500 5.299691 47 H 4.010667 4.736859 5.666152 6.000048 5.444440 48 H 2.669735 3.181405 3.947201 4.292487 3.923306 31 32 33 34 35 31 C 0.000000 32 H 6.411525 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.881006 4.865409 0.000000 35 H 2.792148 7.124607 4.746477 3.537612 0.000000 36 H 7.798899 8.815429 8.533869 5.318141 5.198806 37 H 9.084052 8.440464 9.244492 5.702684 6.800871 38 H 11.008030 9.191848 10.887740 7.081063 8.937800 39 H 9.484269 7.399849 9.493943 5.053145 8.091923 40 H 7.156004 6.464177 7.559694 2.810577 5.629115 41 H 3.371464 5.128738 4.055801 3.180203 4.515092 42 H 3.388367 7.825334 4.616179 6.935454 6.025880 43 H 2.133801 7.914528 3.969319 6.558044 4.529357 44 H 2.787703 5.163010 2.714184 3.617893 2.592936 45 H 4.094695 4.590173 3.807007 2.510069 3.091218 46 H 4.293671 7.291123 6.156117 2.657925 3.062330 47 H 4.447385 8.528203 6.766043 3.934006 2.517890 48 H 3.119806 7.773030 5.643918 3.751443 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309970 0.000000 38 H 4.712104 2.466653 0.000000 39 H 6.289122 4.958116 4.298251 0.000000 40 H 4.746976 4.295629 4.958571 2.481846 0.000000 41 H 8.267802 8.877832 10.191188 7.486487 5.567685 42 H 11.068922 12.228522 13.944785 11.703253 9.590499 43 H 9.643823 11.082719 13.086140 11.599303 9.274007 44 H 5.966030 7.004339 8.971546 8.267220 6.075379 45 H 4.825032 5.459935 7.269926 6.604348 4.538177 46 H 5.807173 6.867853 8.445887 6.358162 4.011377 47 H 5.388559 6.974376 8.872165 7.525506 5.128733 48 H 6.710504 8.108406 9.923102 8.076589 5.683640 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945766 4.491576 0.000000 45 H 4.550925 7.164020 6.059299 1.779292 0.000000 46 H 3.530797 6.493085 6.136198 4.755734 4.369454 47 H 4.902376 6.922396 6.029071 4.927145 4.844581 48 H 3.520061 5.196617 4.635332 4.446881 4.747883 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367494 0.0722978 0.0649761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1210320554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= 0.000000 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000053 -0.000004 -0.000003 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2118 324. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000015 -0.000004368 -0.000002144 2 9 -0.000001221 -0.000001807 -0.000000568 3 9 0.000002037 0.000004342 0.000001477 4 8 0.000000795 0.000001360 0.000000482 5 7 -0.000002902 0.000001125 0.000001514 6 7 -0.000003062 0.000002242 0.000002040 7 7 -0.000003824 0.000003070 0.000002807 8 7 0.000000662 -0.000001477 -0.000000991 9 7 0.000001192 0.000001617 0.000000388 10 6 -0.000003743 0.000003245 0.000002842 11 6 -0.000003674 0.000001634 0.000001926 12 6 -0.000001999 -0.000000522 0.000000328 13 6 -0.000000165 0.000000214 -0.000000054 14 6 0.000001012 -0.000001504 -0.000000925 15 6 0.000002910 -0.000001150 -0.000001446 16 6 0.000000739 -0.000002230 -0.000001210 17 6 0.000000035 -0.000003814 -0.000001810 18 6 0.000000447 -0.000002274 -0.000001355 19 6 0.000001176 0.000000808 0.000000168 20 6 0.000000568 -0.000001445 -0.000000835 21 6 -0.000000233 -0.000002334 -0.000001115 22 6 -0.000000020 -0.000001487 -0.000000704 23 6 0.000000832 0.000000176 -0.000000212 24 6 0.000001682 0.000000946 -0.000000103 25 6 0.000001497 0.000000259 -0.000000416 26 6 0.000000243 0.000000608 0.000000216 27 6 0.000001021 0.000002218 0.000000762 28 6 0.000001046 0.000002841 0.000001137 29 6 0.000000668 0.000001858 0.000000684 30 6 -0.000000203 0.000000286 0.000000189 31 6 -0.000000331 -0.000000304 0.000000007 32 1 -0.000004082 0.000004218 0.000003324 33 1 -0.000003519 0.000001358 0.000001657 34 1 0.000000646 0.000000795 0.000000095 35 1 0.000000318 -0.000002529 -0.000001298 36 1 -0.000000249 -0.000004838 -0.000002297 37 1 -0.000000917 -0.000003476 -0.000001431 38 1 -0.000000588 -0.000002112 -0.000000838 39 1 0.000002380 0.000002187 0.000000346 40 1 0.000002067 0.000000793 -0.000000250 41 1 0.000001502 0.000003040 0.000001005 42 1 0.000000724 0.000002363 0.000000948 43 1 -0.000000736 -0.000000522 -0.000000044 44 1 -0.000002564 -0.000001192 0.000000232 45 1 -0.000002232 -0.000000961 0.000000216 46 1 0.000003450 -0.000000202 -0.000001170 47 1 0.000003506 -0.000002278 -0.000002212 48 1 0.000003125 -0.000000781 -0.000001364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004838 RMS 0.000001853 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 0.000000072 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= 5.00D-12 DEPred=-1.01D-11 R=-4.97D-01 Trust test=-4.97D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.49539348D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616929D-03 Quartic linear search produced a step of -0.46960. Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 -0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 -0.00000 0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 -0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 0.00000 -0.00000 2.89984 R24 2.84675 0.00000 -0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 -0.00000 0.00000 -0.00000 2.06403 R28 2.06421 0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 0.00000 2.58296 R30 2.04032 0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 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1.87388 -0.00000 0.00000 -0.00000 0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 -0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 0.00000 1.78654 A8 1.95550 0.00000 -0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 -0.00000 0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 -0.00000 0.00000 1.90658 A17 1.85650 0.00000 -0.00000 0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91876 0.00000 -0.00000 0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 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2.09061 A58 2.09327 -0.00000 0.00000 -0.00000 0.00000 2.09327 A59 2.09930 0.00000 -0.00000 0.00000 -0.00000 2.09930 A60 2.08849 -0.00000 0.00000 -0.00000 0.00000 2.08849 A61 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 0.00000 -0.00000 0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 0.00000 -0.00000 0.00000 2.10432 A64 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 0.00000 -0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 -0.00000 0.00000 -0.00000 0.00000 2.10525 A67 2.12996 0.00000 -0.00000 0.00000 -0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 A69 2.08818 0.00000 -0.00000 0.00000 0.00000 2.08818 A70 2.09347 0.00000 -0.00000 0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 0.00000 -0.00000 0.00000 2.07004 A73 2.07329 -0.00000 0.00000 -0.00000 0.00000 2.07329 A74 2.13985 0.00000 -0.00000 0.00000 -0.00000 2.13985 A75 2.06370 -0.00000 0.00000 -0.00000 0.00000 2.06370 A76 2.09474 0.00000 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0.00000 3.13849 D100 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D101 -3.10764 0.00000 0.00000 0.00000 0.00000 -3.10764 D102 0.02451 0.00000 -0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 -0.00000 -0.00000 -0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 -0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D115 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D116 3.13848 -0.00000 -0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 0.00000 0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.958396D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963361 7.933963 6.651629 2 9 0 -2.033479 10.791901 2.892943 3 9 0 2.330428 9.570806 -0.073276 4 8 0 1.107534 8.410828 4.416123 5 7 0 1.139997 11.152616 5.064391 6 7 0 2.168750 10.875903 5.890122 7 7 0 2.738548 12.508520 4.434599 8 7 0 -0.478884 7.355823 6.488333 9 7 0 3.707023 4.241714 12.056721 10 6 0 3.100296 11.713503 5.476466 11 6 0 1.500092 12.121385 4.200883 12 6 0 -0.086695 10.387080 5.130330 13 6 0 -0.047052 9.169787 4.171170 14 6 0 -1.327779 8.298342 4.357739 15 6 0 -1.293627 7.068927 3.440053 16 6 0 -1.457892 7.852545 5.790806 17 6 0 -2.195283 7.250103 8.027579 18 6 0 -0.874480 7.014112 7.766718 19 6 0 2.936091 4.714023 11.333923 20 6 0 0.108861 6.431826 8.698278 21 6 0 -0.140722 6.388272 10.075653 22 6 0 0.780875 5.823533 10.942995 23 6 0 1.975865 5.299574 10.436797 24 6 0 2.241300 5.347019 9.064427 25 6 0 1.310577 5.910819 8.204374 26 6 0 0.048634 9.668730 2.734309 27 6 0 1.163733 9.371489 1.952152 28 6 0 1.248233 9.869667 0.660842 29 6 0 0.260975 10.664944 0.101223 30 6 0 -0.856143 10.968323 0.872965 31 6 0 -0.940069 10.468429 2.161393 32 1 0 4.072594 11.757343 5.945561 33 1 0 0.833786 12.504629 3.439954 34 1 0 1.010893 8.011557 5.298144 35 1 0 -2.196971 8.913824 4.110625 36 1 0 -2.752108 7.042049 8.928908 37 1 0 -1.053406 6.815241 10.477737 38 1 0 0.587722 5.792783 12.009289 39 1 0 3.170535 4.941121 8.680819 40 1 0 1.505618 5.946044 7.138827 41 1 0 1.961094 8.762095 2.357480 42 1 0 0.371486 11.034070 -0.911212 43 1 0 -1.661404 11.585878 0.492834 44 1 0 -0.929909 11.037477 4.890375 45 1 0 -0.180554 10.044672 6.162651 46 1 0 -0.400379 6.477154 3.649365 47 1 0 -2.176693 6.447461 3.604251 48 1 0 -1.274011 7.375107 2.391691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812506 0.000000 3 F 8.713656 5.416014 0.000000 4 O 4.668733 4.225583 4.795386 0.000000 5 N 5.451293 3.862157 5.505894 2.817572 0.000000 6 N 5.964350 5.162255 6.106679 3.061936 1.347863 7 N 7.638950 5.300541 5.396078 4.410401 2.188717 8 N 2.556078 5.210588 7.473493 2.814926 4.366236 9 N 9.345680 12.642513 13.320325 9.083919 10.160850 10 C 7.241123 5.820618 5.998624 4.000387 2.080186 11 C 6.592653 3.995543 5.046121 3.737468 1.346784 12 C 4.075210 2.993284 5.795369 2.416992 1.447469 13 C 4.023033 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976824 5.885196 2.438608 3.838770 15 C 3.721629 3.835003 5.633529 2.918729 5.023696 16 C 1.736111 4.167581 7.189662 2.963585 4.262297 17 C 1.717803 6.239792 9.565123 5.029761 5.927409 18 C 2.540271 6.274445 8.847239 4.135902 5.337407 19 C 8.191180 11.527679 12.412871 8.053939 9.164522 20 C 3.985440 7.569795 9.577511 4.821892 6.046010 21 C 4.698978 8.635150 10.919518 6.138335 7.032209 22 C 6.073635 9.869580 11.738884 7.028574 7.942675 23 C 6.757474 10.156291 11.350364 6.832453 7.988712 24 C 6.293041 9.274033 10.067072 5.681468 7.135693 25 C 4.977015 7.951037 9.107969 4.543360 6.112694 26 C 5.237072 2.371049 3.619214 2.352039 2.970231 27 C 6.417512 3.622820 2.345904 2.645219 3.585946 28 C 7.574563 4.074608 1.341414 4.031147 4.587910 29 C 7.795025 3.615845 2.347386 4.941261 5.063945 30 C 6.858619 2.344686 3.605920 4.790697 4.646137 31 C 5.538903 1.354749 4.061480 3.675623 3.636232 32 H 8.038745 6.894540 6.636451 4.725455 3.121263 33 H 6.754566 3.384356 4.815603 4.217470 2.135532 34 H 4.199124 4.773208 5.746701 0.972994 3.152390 35 H 2.829166 2.244249 6.199516 3.356499 4.130038 36 H 2.454820 7.142177 10.642655 6.093900 6.854176 37 H 4.420245 8.619946 11.417852 6.630137 7.275173 38 H 6.774907 10.722390 12.778844 8.048635 8.790018 39 H 7.120351 9.737192 9.938508 5.872178 7.468890 40 H 4.915380 7.350856 8.113793 3.694150 5.616526 41 H 6.586029 4.512588 2.588241 2.256096 3.703534 42 H 8.827708 4.507116 2.584710 5.983616 6.025985 43 H 7.277521 2.555261 4.507296 5.756749 5.379098 44 H 4.107157 2.295193 6.117086 3.357882 2.080396 45 H 3.526784 3.831798 6.739166 2.716426 2.043910 46 H 4.207703 4.675066 5.557522 2.569205 5.122012 47 H 3.480668 4.404615 6.602547 3.911532 5.938933 48 H 4.616632 3.535892 4.887651 3.292840 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445086 6.412486 0.000000 9 N 9.187257 11.286043 7.630625 0.000000 10 C 1.319265 1.359560 5.729204 9.974742 0.000000 11 C 2.202693 1.318435 5.644409 11.343454 2.086656 12 C 2.429664 3.600910 3.344623 10.006633 3.469312 13 C 3.282591 4.356157 2.974254 10.028005 4.252069 14 C 4.606271 5.853762 2.479596 10.053844 5.702870 15 C 5.699470 6.843737 3.168301 10.355993 6.710114 16 C 4.722615 6.413074 1.300666 8.886851 5.981879 17 C 6.062997 8.056249 2.307917 7.753812 7.380601 18 C 5.262728 7.371941 1.381134 6.861522 6.567220 19 C 8.257878 10.411238 6.490062 1.157518 9.128498 20 C 5.646123 7.875305 2.466388 5.387254 6.872035 21 C 6.556765 8.807334 3.730868 4.830888 7.746922 22 C 7.279023 9.533140 4.876363 3.507831 8.363874 23 C 7.197563 9.411534 5.083731 2.596176 8.185824 24 C 6.375738 8.542228 4.250995 3.510536 7.358223 25 C 5.544753 7.731751 2.869670 4.834194 6.657005 26 C 3.988899 4.265095 4.440778 11.390508 4.584012 27 C 4.333697 4.299250 5.228578 11.614010 4.653611 28 C 5.404186 4.840024 6.577385 12.945484 5.479061 29 C 6.098808 5.321211 7.231379 14.002394 6.168829 30 C 5.859213 5.289541 6.687662 13.825561 6.115630 31 C 4.871777 4.781387 5.350085 12.581134 5.372566 32 H 2.098721 2.151035 6.354834 9.693533 1.080432 33 H 3.230820 2.148826 6.125840 12.279247 3.148068 34 H 3.145720 4.894199 2.016426 8.195071 4.254622 35 H 5.106456 6.114422 3.321548 10.946515 6.145304 36 H 6.938840 8.957032 3.349986 7.703600 8.245754 37 H 6.922245 9.127533 4.066650 5.637191 8.139958 38 H 8.110608 10.349063 5.836240 3.483979 9.167645 39 H 6.634245 8.688068 4.894491 3.489083 7.492527 40 H 5.128599 7.204100 2.519697 5.651248 6.210477 41 H 4.121998 4.353683 4.999504 10.842388 4.442597 42 H 7.036569 6.029484 8.306978 15.014299 6.979288 43 H 6.656190 5.978993 7.432208 14.713267 6.893959 44 H 3.259952 3.978602 4.038746 10.910547 4.128325 45 H 2.506880 4.192597 2.724881 9.139345 3.744305 46 H 5.565107 6.844475 2.972871 9.620373 6.558382 47 H 6.612048 7.847644 3.467796 10.532221 7.686547 48 H 6.028863 6.828326 4.173137 11.315549 6.889998 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757848 2.549512 1.560284 0.000000 15 C 5.823321 3.914571 2.549921 1.534528 0.000000 16 C 5.431438 2.956396 2.519685 1.506435 2.483361 17 C 7.213099 4.762438 4.813727 3.913962 4.678804 18 C 6.666185 4.352938 4.273118 3.670949 4.347266 19 C 10.383225 8.933386 8.947513 8.927210 9.260090 20 C 7.384658 5.330340 5.292961 4.938430 5.479216 21 C 8.371009 6.360001 6.527520 6.144267 6.769319 22 C 9.253988 7.440814 7.598716 7.344161 7.883445 23 C 9.254733 7.635147 7.637330 7.540664 7.923043 24 C 8.372304 6.804329 6.617708 6.603146 6.862526 25 C 7.391549 5.607052 5.360108 5.240018 5.551743 26 C 3.205165 2.505046 1.524031 2.531403 3.009770 27 C 3.568173 3.563118 2.535887 3.625758 3.681610 28 C 4.203042 4.693195 3.806574 4.771996 4.693528 29 C 4.523697 5.048762 4.346820 5.122779 5.147418 30 C 4.237503 4.365209 3.842853 4.415301 4.688989 31 C 3.584155 3.090218 2.554047 3.111837 3.649190 32 H 3.129567 4.454425 5.178358 6.606806 7.553485 33 H 1.081597 2.861585 3.525865 4.817420 5.837186 34 H 4.281820 2.622208 1.931531 2.536926 3.106745 35 H 4.895393 2.768311 2.165949 1.093334 2.160867 36 H 8.138494 5.720389 5.872024 4.950007 5.679386 37 H 8.606649 6.502870 6.806571 6.303114 7.046351 38 H 10.092315 8.299547 8.558224 8.276061 8.865654 39 H 8.626494 7.271451 6.969319 7.084828 7.205687 40 H 6.838595 5.127605 4.648687 4.614748 4.772585 41 H 3.859467 3.810868 2.736482 3.877214 3.825178 42 H 5.346917 6.093337 5.429672 6.175237 6.117880 43 H 4.902189 5.042141 4.687620 5.084947 5.405941 44 H 2.748665 1.091605 2.187454 2.818663 4.240886 45 H 3.314490 1.091668 2.179275 2.761068 4.184080 46 H 5.981079 4.192754 2.765392 2.163005 1.091741 47 H 6.787351 4.713556 3.502546 2.171211 1.092239 48 H 5.787571 4.240501 2.809422 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026315 2.502250 3.721979 1.400483 22 C 5.972773 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937616 3.764483 2.456426 2.420365 25 C 4.154519 3.757126 2.486619 3.724069 1.399826 26 C 3.861389 6.237277 5.764051 10.336338 6.786022 27 C 4.890334 7.259069 6.597023 10.623129 7.434015 28 C 6.140719 8.543345 7.946923 11.972643 8.815741 29 C 6.575366 8.973375 8.566075 12.990121 9.583933 30 C 5.852805 8.173552 7.947324 12.764362 9.096513 31 C 4.503735 6.807740 6.584548 11.501004 7.754049 32 H 6.771828 7.996017 7.091431 8.940606 7.186776 33 H 5.693872 7.604709 7.196168 11.288400 8.065632 34 H 2.522479 4.278925 3.262421 7.142181 3.856180 35 H 2.120273 4.255643 4.327228 9.806257 5.702958 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817357 2.737930 2.724185 4.589582 2.159709 38 H 6.862702 5.071776 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772837 4.023323 2.683260 4.600321 2.149141 41 H 4.929957 7.191079 6.352621 9.895152 7.004759 42 H 7.641058 10.040353 9.644634 14.016544 10.657950 43 H 6.484419 8.709555 8.627264 13.634095 9.850248 44 H 3.351617 5.078132 4.946099 9.820964 6.065574 45 H 2.564231 3.917487 3.498408 8.054275 4.423327 46 H 2.756049 4.794569 4.179198 8.561139 5.074732 47 H 2.696657 4.495600 4.398066 9.428319 5.583289 48 H 3.437403 5.712058 5.401931 10.235714 6.524964 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043171 9.094187 9.062674 7.972162 6.755443 27 C 8.751712 9.673150 9.446123 8.242691 7.147593 28 C 10.133508 11.059489 10.815937 9.594830 8.519463 29 C 10.860043 11.885014 11.770816 10.608536 9.453276 30 C 10.304279 11.426031 11.472657 10.406404 9.166383 31 C 8.939919 10.082323 10.183420 9.165251 7.896508 32 H 7.977256 8.427328 8.140654 7.360245 6.849293 33 H 9.077003 10.046664 10.108065 9.211252 8.148948 34 H 5.175507 6.058441 5.889973 4.774783 3.598484 35 H 6.796185 8.068379 8.396178 7.547218 6.170876 36 H 2.926052 4.245385 5.259627 5.274999 4.279023 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344032 9.150909 8.790030 7.531560 6.537517 42 H 11.939723 12.955289 12.815450 11.634093 10.498738 43 H 11.007179 12.180936 12.313803 11.297197 10.025309 44 H 7.008925 8.169835 8.492929 7.736962 6.502691 45 H 5.355599 6.449345 6.740506 6.029396 4.845704 46 H 6.432146 7.417521 7.287144 6.130136 4.898593 47 H 6.784374 7.936854 8.077442 7.109371 5.797428 48 H 7.829525 8.930550 8.921505 7.809991 6.527750 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555780 5.486446 6.282403 7.062440 7.116616 33 H 3.026007 3.484105 3.852045 3.854825 3.435917 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739867 4.020298 4.968307 5.018289 4.062170 36 H 7.288118 8.332780 9.610363 10.006601 9.160159 37 H 8.325717 9.172551 10.535582 11.145395 10.466070 38 H 10.066719 10.690413 12.076610 12.870382 12.364815 39 H 8.213254 8.302432 9.607593 10.716210 10.653820 40 H 5.948191 6.225123 7.577952 8.564171 8.370318 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734891 3.973915 4.898676 4.949036 4.018681 45 H 3.456499 4.470859 5.686999 6.109058 5.412053 46 H 3.350388 3.701912 4.812311 5.528498 5.299690 47 H 4.010667 4.736856 5.666151 6.000049 5.444443 48 H 2.669735 3.181403 3.947199 4.292488 3.923307 31 32 33 34 35 31 C 0.000000 32 H 6.411553 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.880991 4.865381 0.000000 35 H 2.792151 7.124608 4.746490 3.537610 0.000000 36 H 7.798899 8.815379 8.533875 5.318136 5.198804 37 H 9.084062 8.440430 9.244512 5.702691 6.800875 38 H 11.008036 9.191795 10.887742 7.081066 8.937802 39 H 9.484256 7.399745 9.493877 5.053130 8.091920 40 H 7.155991 6.464088 7.559633 2.810554 5.629111 41 H 3.371464 5.128769 4.055753 3.180203 4.515091 42 H 3.388367 7.825385 4.616157 6.935454 6.025883 43 H 2.133801 7.914567 3.969331 6.558044 4.529361 44 H 2.787697 5.163008 2.714198 3.617897 2.592944 45 H 4.094691 4.590167 3.807013 2.510075 3.091207 46 H 4.293670 7.291118 6.156092 2.657923 3.062330 47 H 4.447388 8.528198 6.766037 3.934002 2.517890 48 H 3.119807 7.773041 5.643904 3.751442 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309956 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289129 4.958116 4.298251 0.000000 40 H 4.746983 4.295629 4.958571 2.481845 0.000000 41 H 8.267799 8.877839 10.191192 7.486469 5.567664 42 H 11.068922 12.228531 13.944790 11.703237 9.590484 43 H 9.643825 11.082730 13.086147 11.599290 9.273995 44 H 5.966038 7.004366 8.971564 8.267204 6.075362 45 H 4.825019 5.459951 7.269937 6.604332 4.538155 46 H 5.807178 6.867853 8.445889 6.358172 4.011390 47 H 5.388563 6.974371 8.872162 7.525520 5.128749 48 H 6.710507 8.108406 9.923104 8.076596 5.683648 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466633 5.945758 4.491569 0.000000 45 H 4.550932 7.164020 6.059294 1.779292 0.000000 46 H 3.530790 6.493082 6.136198 4.755739 4.369452 47 H 4.902371 6.922398 6.029076 4.927152 4.844575 48 H 3.520058 5.196618 4.635334 4.446884 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367493 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218176267 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000009 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000009 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2009. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1278 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2009. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000107 -0.000004285 -0.000002114 2 9 -0.000001200 -0.000001848 -0.000000572 3 9 0.000002015 0.000004349 0.000001503 4 8 0.000000793 0.000001299 0.000000283 5 7 -0.000003036 0.000001284 0.000001413 6 7 -0.000002829 0.000001760 0.000001820 7 7 -0.000004172 0.000003164 0.000003053 8 7 0.000000851 -0.000001363 -0.000000827 9 7 0.000001192 0.000001551 0.000000384 10 6 -0.000003638 0.000003405 0.000002624 11 6 -0.000003521 0.000001754 0.000002017 12 6 -0.000002007 -0.000000462 0.000000362 13 6 -0.000000101 0.000000076 0.000000085 14 6 0.000001051 -0.000001598 -0.000001024 15 6 0.000002863 -0.000001141 -0.000001432 16 6 0.000000401 -0.000002204 -0.000001351 17 6 -0.000000033 -0.000003895 -0.000001943 18 6 0.000000366 -0.000002276 -0.000001183 19 6 0.000000944 0.000001012 -0.000000024 20 6 0.000000593 -0.000001426 -0.000000840 21 6 -0.000000162 -0.000002254 -0.000001043 22 6 0.000000212 -0.000001519 -0.000000798 23 6 0.000000931 0.000000091 -0.000000129 24 6 0.000001582 0.000000893 0.000000105 25 6 0.000001569 0.000000119 -0.000000373 26 6 0.000000205 0.000000655 0.000000248 27 6 0.000001129 0.000002194 0.000000747 28 6 0.000001067 0.000002867 0.000001072 29 6 0.000000622 0.000001858 0.000000699 30 6 -0.000000172 0.000000249 0.000000233 31 6 -0.000000420 -0.000000202 -0.000000086 32 1 -0.000004074 0.000004190 0.000003331 33 1 -0.000003515 0.000001360 0.000001785 34 1 0.000000636 0.000000847 0.000000196 35 1 0.000000297 -0.000002477 -0.000001331 36 1 -0.000000239 -0.000004899 -0.000002351 37 1 -0.000000890 -0.000003421 -0.000001429 38 1 -0.000000578 -0.000002053 -0.000000874 39 1 0.000002303 0.000002140 0.000000331 40 1 0.000002031 0.000000742 -0.000000298 41 1 0.000001520 0.000003038 0.000001038 42 1 0.000000730 0.000002352 0.000000962 43 1 -0.000000724 -0.000000547 -0.000000026 44 1 -0.000002613 -0.000001245 0.000000185 45 1 -0.000002202 -0.000000866 0.000000325 46 1 0.000003474 -0.000000209 -0.000001169 47 1 0.000003503 -0.000002279 -0.000002213 48 1 0.000003139 -0.000000779 -0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004899 RMS 0.000001851 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 0.000000082 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= 6.37D-12 DEPred=-4.96D-11 R=-1.28D-01 Trust test=-1.28D-01 RLast= 8.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.28534140D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616930D-03 Quartic linear search produced a step of -0.62904. 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 3.28077 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R5 2.65174 -0.00000 -0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 -0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 -0.00000 0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 -0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 -0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 -0.00000 0.00000 -0.00000 2.63450 R44 2.63567 0.00000 -0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 0.00000 0.00000 1.91388 A4 2.10638 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 -0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 -0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 0.00000 -0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 0.00000 1.92699 A13 2.14270 -0.00000 -0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 -0.00000 0.00000 1.94489 A16 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 -0.00000 0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 -0.00000 0.00000 1.91875 A20 1.90534 0.00000 -0.00000 0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 -0.00000 0.00000 1.91530 A22 1.93096 0.00000 -0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 -0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 -0.00000 0.00000 -0.00000 1.90483 A26 1.92529 0.00000 -0.00000 0.00000 0.00000 1.92529 A27 1.93659 0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 -0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 -0.00000 0.00000 -0.00000 1.91106 A31 1.91085 0.00000 -0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 0.00000 1.88908 A33 1.91540 -0.00000 -0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 0.00000 1.92619 A35 1.92814 0.00000 -0.00000 0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 -0.00000 -0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 -0.00000 0.00000 0.00000 2.16297 A42 1.92616 0.00000 -0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 -0.00000 -0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 -0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 -0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 -0.00000 0.00000 -0.00000 2.09050 A50 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10563 0.00000 -0.00000 0.00000 -0.00000 2.10562 A52 2.09693 -0.00000 -0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 0.00000 2.10443 A56 2.09123 0.00000 -0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 0.00000 2.09061 A58 2.09327 0.00000 -0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 0.00000 -0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 -0.00000 -0.00000 0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 -0.00000 -0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 0.00000 -0.00000 0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 -0.00000 -0.00000 0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 -0.00000 -0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 -0.00000 -0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 -0.00000 -0.00000 0.00000 0.00000 2.09347 A71 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 A76 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.310647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963360 7.933958 6.651627 2 9 0 -2.033475 10.791903 2.892948 3 9 0 2.330431 9.570810 -0.073274 4 8 0 1.107537 8.410822 4.416122 5 7 0 1.139997 11.152620 5.064385 6 7 0 2.168768 10.875901 5.890094 7 7 0 2.738529 12.508544 4.434586 8 7 0 -0.478882 7.355822 6.488335 9 7 0 3.707014 4.241708 12.056728 10 6 0 3.100300 11.713514 5.476435 11 6 0 1.500071 12.121404 4.200885 12 6 0 -0.086689 10.387076 5.130334 13 6 0 -0.047047 9.169784 4.171172 14 6 0 -1.327775 8.298340 4.357740 15 6 0 -1.293622 7.068925 3.440053 16 6 0 -1.457889 7.852543 5.790807 17 6 0 -2.195285 7.250097 8.027578 18 6 0 -0.874481 7.014108 7.766719 19 6 0 2.936083 4.714017 11.333929 20 6 0 0.108859 6.431823 8.698280 21 6 0 -0.140722 6.388279 10.075656 22 6 0 0.780874 5.823539 10.942999 23 6 0 1.975859 5.299569 10.436802 24 6 0 2.241292 5.347005 9.064431 25 6 0 1.310571 5.910805 8.204377 26 6 0 0.048638 9.668730 2.734312 27 6 0 1.163736 9.371490 1.952154 28 6 0 1.248237 9.869670 0.660844 29 6 0 0.260978 10.664948 0.101227 30 6 0 -0.856140 10.968326 0.872970 31 6 0 -0.940065 10.468431 2.161398 32 1 0 4.072605 11.757353 5.945514 33 1 0 0.833749 12.504654 3.439974 34 1 0 1.010898 8.011552 5.298143 35 1 0 -2.196967 8.913822 4.110625 36 1 0 -2.752110 7.042040 8.928905 37 1 0 -1.053402 6.815257 10.477739 38 1 0 0.587723 5.792797 12.009294 39 1 0 3.170524 4.941099 8.680824 40 1 0 1.505610 5.946023 7.138829 41 1 0 1.961098 8.762096 2.357480 42 1 0 0.371489 11.034075 -0.911207 43 1 0 -1.661401 11.585882 0.492841 44 1 0 -0.929908 11.037468 4.890386 45 1 0 -0.180538 10.044665 6.162655 46 1 0 -0.400377 6.477149 3.649369 47 1 0 -2.176691 6.447461 3.604248 48 1 0 -1.274002 7.375105 2.391692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812504 0.000000 3 F 8.713656 5.416014 0.000000 4 O 4.668735 4.225583 4.795386 0.000000 5 N 5.451299 3.862147 5.505888 2.817579 0.000000 6 N 5.964369 5.162245 6.106649 3.061930 1.347863 7 N 7.638956 5.300521 5.396075 4.410419 2.188717 8 N 2.556078 5.210587 7.473495 2.814928 4.366243 9 N 9.345680 12.642513 13.320333 9.083923 10.160863 10 C 7.241139 5.820603 5.998596 4.000392 2.080186 11 C 6.592651 3.995525 5.046134 3.737489 1.346784 12 C 4.075212 2.993285 5.795369 2.416992 1.447469 13 C 4.023034 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976824 5.885196 2.438607 3.838771 15 C 3.721628 3.835006 5.633530 2.918727 5.023696 16 C 1.736111 4.167579 7.189663 2.963587 4.262301 17 C 1.717803 6.239790 9.565125 5.029764 5.927419 18 C 2.540270 6.274443 8.847241 4.135904 5.337415 19 C 8.191179 11.527678 12.412878 8.053944 9.164535 20 C 3.985440 7.569793 9.577515 4.821895 6.046020 21 C 4.698978 8.635144 10.919519 6.138335 7.032213 22 C 6.073635 9.869575 11.738886 7.028575 7.942681 23 C 6.757474 10.156289 11.350371 6.832457 7.988725 24 C 6.293040 9.274036 10.067082 5.681475 7.135712 25 C 4.977014 7.951039 9.107978 4.543367 6.112713 26 C 5.237072 2.371049 3.619214 2.352039 2.970225 27 C 6.417513 3.622820 2.345904 2.645218 3.585941 28 C 7.574563 4.074608 1.341414 4.031147 4.587902 29 C 7.795024 3.615845 2.347386 4.941261 5.063935 30 C 6.858618 2.344686 3.605920 4.790697 4.646126 31 C 5.538901 1.354749 4.061480 3.675623 3.636222 32 H 8.038766 6.894524 6.636411 4.725457 3.121263 33 H 6.754555 3.384335 4.815642 4.217497 2.135532 34 H 4.199127 4.773208 5.746701 0.972994 3.152398 35 H 2.829166 2.244249 6.199514 3.356499 4.130037 36 H 2.454820 7.142176 10.642656 6.093903 6.854187 37 H 4.420245 8.619936 11.417849 6.630134 7.275171 38 H 6.774907 10.722383 12.778845 8.048635 8.790021 39 H 7.120350 9.737197 9.938522 5.872187 7.468913 40 H 4.915379 7.350862 8.113806 3.694162 5.616551 41 H 6.586030 4.512588 2.588241 2.256095 3.703532 42 H 8.827706 4.507116 2.584710 5.983616 6.025974 43 H 7.277519 2.555261 4.507296 5.756749 5.379086 44 H 4.107149 2.295195 6.117092 3.357882 2.080395 45 H 3.526794 3.831804 6.739163 2.716423 2.043911 46 H 4.207698 4.675070 5.557529 2.569204 5.122016 47 H 3.480667 4.404614 6.602547 3.911531 5.938934 48 H 4.616632 3.535897 4.887649 3.292834 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445098 6.412501 0.000000 9 N 9.187279 11.286080 7.630625 0.000000 10 C 1.319266 1.359560 5.729220 9.974780 0.000000 11 C 2.202693 1.318435 5.644418 11.343477 2.086656 12 C 2.429665 3.600910 3.344619 10.006631 3.469312 13 C 3.282585 4.356161 2.974253 10.028006 4.252067 14 C 4.606272 5.853764 2.479596 10.053845 5.702871 15 C 5.699466 6.843742 3.168301 10.355994 6.710113 16 C 4.722626 6.413081 1.300666 8.886852 5.981891 17 C 6.063022 8.056263 2.307917 7.753811 7.380625 18 C 5.262749 7.371959 1.381134 6.861521 6.567244 19 C 8.257901 10.411274 6.490062 1.157518 9.128535 20 C 5.646146 7.875328 2.466388 5.387253 6.872064 21 C 6.556785 8.807350 3.730867 4.830888 7.746947 22 C 7.279043 9.533161 4.876362 3.507831 8.363903 23 C 7.197586 9.411567 5.083731 2.596176 8.185859 24 C 6.375765 8.542269 4.250996 3.510536 7.358264 25 C 5.544780 7.731788 2.869672 4.834194 6.657043 26 C 3.988881 4.265089 4.440778 11.390511 4.583996 27 C 4.333672 4.299250 5.228580 11.614015 4.653591 28 C 5.404159 4.840016 6.577387 12.945490 5.479034 29 C 6.098782 5.321193 7.231380 14.002399 6.168800 30 C 5.859192 5.289519 6.687662 13.825563 6.115604 31 C 4.871760 4.781370 5.350085 12.581136 5.372546 32 H 2.098721 2.151035 6.354854 9.693582 1.080432 33 H 3.230820 2.148826 6.125845 12.279267 3.148068 34 H 3.145722 4.894219 2.016429 8.195074 4.254634 35 H 5.106457 6.114417 3.321548 10.946516 6.145303 36 H 6.938869 8.957047 3.349986 7.703598 8.245782 37 H 6.922261 9.127538 4.066648 5.637191 8.139975 38 H 8.110626 10.349079 5.836239 3.483979 9.167670 39 H 6.634273 8.688118 4.894493 3.489083 7.492573 40 H 5.128628 7.204145 2.519700 5.651248 6.210519 41 H 4.121973 4.353693 4.999507 10.842396 4.442581 42 H 7.036542 6.029464 8.306979 15.014304 6.979257 43 H 6.656170 5.978967 7.432207 14.713268 6.893932 44 H 3.259955 3.978598 4.038735 10.910539 4.128325 45 H 2.506886 4.192597 2.724877 9.139337 3.744309 46 H 5.565103 6.844488 2.972870 9.620371 6.558386 47 H 6.612048 7.847647 3.467799 10.532225 7.686548 48 H 6.028852 6.828324 4.173137 11.315548 6.889989 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332644 1.550278 0.000000 14 C 4.757850 2.549512 1.560284 0.000000 15 C 5.823327 3.914571 2.549920 1.534528 0.000000 16 C 5.431441 2.956395 2.519686 1.506435 2.483361 17 C 7.213103 4.762439 4.813728 3.913962 4.678803 18 C 6.666193 4.352936 4.273118 3.670949 4.347266 19 C 10.383247 8.933383 8.947515 8.927210 9.260091 20 C 7.384671 5.330338 5.292962 4.938430 5.479215 21 C 8.371013 6.359993 6.527517 6.144266 6.769319 22 C 9.253996 7.440807 7.598714 7.344160 7.883446 23 C 9.254753 7.635144 7.637331 7.540665 7.923043 24 C 8.372333 6.804332 6.617713 6.603148 6.862525 25 C 7.391576 5.607056 5.360113 5.240020 5.551742 26 C 3.205168 2.505046 1.524031 2.531403 3.009771 27 C 3.568184 3.563118 2.535887 3.625758 3.681612 28 C 4.203049 4.693195 3.806574 4.771996 4.693530 29 C 4.523695 5.048762 4.346820 5.122779 5.147419 30 C 4.237492 4.365209 3.842853 4.415301 4.688991 31 C 3.584145 3.090219 2.554047 3.111837 3.649192 32 H 3.129567 4.454426 5.178353 6.606808 7.553482 33 H 1.081597 2.861584 3.525877 4.817422 5.837197 34 H 4.281839 2.622207 1.931531 2.536927 3.106744 35 H 4.895388 2.768313 2.165949 1.093334 2.160867 36 H 8.138498 5.720391 5.872025 4.950008 5.679384 37 H 8.606643 6.502858 6.806565 6.303111 7.046351 38 H 10.092318 8.299537 8.558220 8.276060 8.865655 39 H 8.626531 7.271457 6.969326 7.084830 7.205687 40 H 6.838631 5.127614 4.648695 4.614751 4.772583 41 H 3.859487 3.810867 2.736482 3.877214 3.825179 42 H 5.346913 6.093337 5.429672 6.175236 6.117882 43 H 4.902172 5.042142 4.687621 5.084946 5.405943 44 H 2.748659 1.091605 2.187454 2.818658 4.240883 45 H 3.314488 1.091668 2.179275 2.761073 4.184083 46 H 5.981094 4.192754 2.765394 2.163005 1.091741 47 H 6.787354 4.713556 3.502545 2.171212 1.092239 48 H 5.787574 4.240500 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721980 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538798 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861389 6.237278 5.764051 10.336341 6.786024 27 C 4.890335 7.259070 6.597025 10.623134 7.434018 28 C 6.140719 8.543346 7.946925 11.972649 8.815744 29 C 6.575366 8.973375 8.566076 12.990125 9.583935 30 C 5.852804 8.173551 7.947323 12.764364 9.096513 31 C 4.503734 6.807739 6.584548 11.501006 7.754049 32 H 6.771843 7.996049 7.091461 8.940654 7.186813 33 H 5.693870 7.604704 7.196170 11.288417 8.065639 34 H 2.522481 4.278929 3.262425 7.142184 3.856184 35 H 2.120274 4.255643 4.327229 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772839 4.023320 2.683260 4.600322 2.149140 41 H 4.929959 7.191082 6.352624 9.895159 7.004763 42 H 7.641058 10.040353 9.644635 14.016549 10.657952 43 H 6.484418 8.709553 8.627263 13.634096 9.850248 44 H 3.351607 5.078122 4.946088 9.820955 6.065563 45 H 2.564235 3.917493 3.498407 8.054267 4.423322 46 H 2.756047 4.794565 4.179195 8.561137 5.074729 47 H 2.696659 4.495600 4.398068 9.428322 5.583292 48 H 3.437403 5.712057 5.401930 10.235712 6.524963 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094186 9.062676 7.972167 6.755449 27 C 8.751711 9.673151 9.446128 8.242699 7.147601 28 C 10.133508 11.059490 10.815942 9.594839 8.519471 29 C 10.860041 11.885014 11.770820 10.608543 9.453283 30 C 10.304275 11.426029 11.472658 10.406410 9.166388 31 C 8.939915 10.082320 10.183421 9.165255 7.896512 32 H 7.977291 8.427367 8.140700 7.360294 6.849338 33 H 9.077000 10.046666 10.108079 9.211278 8.148972 34 H 5.175508 6.058442 5.889976 4.774789 3.598491 35 H 6.796184 8.068378 8.396179 7.547220 6.170878 36 H 2.926054 4.245385 5.259625 5.274996 4.279020 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344034 9.150912 8.790037 7.531570 6.537526 42 H 11.939722 12.955288 12.815454 11.634100 10.498745 43 H 11.007175 12.180932 12.313803 11.297201 10.025313 44 H 7.008909 8.169820 8.492920 7.736959 6.502688 45 H 5.355588 6.449334 6.740498 6.029393 4.845703 46 H 6.432145 7.417520 7.287142 6.130134 4.898590 47 H 6.784379 7.936859 8.077445 7.109372 5.797429 48 H 7.829525 8.930550 8.921504 7.809989 6.527748 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555761 5.486418 6.282367 7.062403 7.116585 33 H 3.026024 3.484138 3.852078 3.854843 3.435918 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739866 4.020297 4.968306 5.018287 4.062168 36 H 7.288119 8.332782 9.610364 10.006601 9.160159 37 H 8.325711 9.172547 10.535577 11.145389 10.466063 38 H 10.066716 10.690412 12.076609 12.870380 12.364811 39 H 8.213263 8.302443 9.607605 10.716221 10.653829 40 H 5.948201 6.225135 7.577964 8.564181 8.370327 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734895 3.973919 4.898682 4.949042 4.018688 45 H 3.456499 4.470856 5.686997 6.109058 5.412056 46 H 3.350393 3.701919 4.812318 5.528504 5.299696 47 H 4.010667 4.736857 5.666151 6.000048 5.444442 48 H 2.669734 3.181401 3.947198 4.292489 3.923310 31 32 33 34 35 31 C 0.000000 32 H 6.411530 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.881001 4.865402 0.000000 35 H 2.792149 7.124607 4.746482 3.537610 0.000000 36 H 7.798898 8.815415 8.533868 5.318141 5.198805 37 H 9.084055 8.440458 9.244496 5.702690 6.800872 38 H 11.008031 9.191832 10.887736 7.081066 8.937800 39 H 9.484264 7.399798 9.493914 5.053138 8.091922 40 H 7.155999 6.464134 7.559668 2.810565 5.629114 41 H 3.371464 5.128744 4.055792 3.180203 4.515090 42 H 3.388367 7.825345 4.616174 6.935454 6.025881 43 H 2.133801 7.914536 3.969321 6.558044 4.529359 44 H 2.787702 5.163010 2.714188 3.617894 2.592940 45 H 4.094694 4.590172 3.807009 2.510070 3.091217 46 H 4.293676 7.291119 6.156113 2.657921 3.062330 47 H 4.447387 8.528199 6.766041 3.934003 2.517889 48 H 3.119810 7.773028 5.643916 3.751438 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309963 0.000000 38 H 4.712100 2.466653 0.000000 39 H 6.289125 4.958116 4.298251 0.000000 40 H 4.746979 4.295629 4.958571 2.481846 0.000000 41 H 8.267802 8.877837 10.191193 7.486482 5.567678 42 H 11.068922 12.228525 13.944788 11.703248 9.590495 43 H 9.643823 11.082721 13.086141 11.599298 9.274003 44 H 5.966029 7.004343 8.971545 8.267205 6.075365 45 H 4.825027 5.459938 7.269924 6.604330 4.538158 46 H 5.807172 6.867852 8.445888 6.358170 4.011385 47 H 5.388562 6.974376 8.872168 7.525520 5.128747 48 H 6.710506 8.108406 9.923103 8.076594 5.683645 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945766 4.491575 0.000000 45 H 4.550928 7.164021 6.059298 1.779292 0.000000 46 H 3.530796 6.493089 6.136204 4.755737 4.369451 47 H 4.902373 6.922397 6.029075 4.927147 4.844579 48 H 3.520054 5.196619 4.635338 4.446883 4.747881 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1214778766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000001 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000009 0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2031. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1107 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2031. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3227 384. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000030 -0.000004297 -0.000002120 2 9 -0.000001174 -0.000001861 -0.000000560 3 9 0.000001978 0.000004358 0.000001527 4 8 0.000000814 0.000001340 0.000000383 5 7 -0.000002918 0.000001253 0.000001455 6 7 -0.000003021 0.000002066 0.000002033 7 7 -0.000004170 0.000003133 0.000002809 8 7 0.000000772 -0.000001411 -0.000000880 9 7 0.000001204 0.000001576 0.000000375 10 6 -0.000003701 0.000003246 0.000002798 11 6 -0.000003456 0.000001658 0.000001877 12 6 -0.000001959 -0.000000408 0.000000360 13 6 -0.000000084 0.000000076 0.000000004 14 6 0.000000987 -0.000001581 -0.000001010 15 6 0.000002864 -0.000001160 -0.000001438 16 6 0.000000511 -0.000002273 -0.000001297 17 6 0.000000013 -0.000003840 -0.000001920 18 6 0.000000451 -0.000002292 -0.000001248 19 6 0.000001092 0.000000907 0.000000142 20 6 0.000000585 -0.000001434 -0.000000881 21 6 -0.000000190 -0.000002326 -0.000001082 22 6 0.000000005 -0.000001463 -0.000000754 23 6 0.000000914 0.000000110 -0.000000226 24 6 0.000001616 0.000000948 -0.000000040 25 6 0.000001524 0.000000225 -0.000000364 26 6 0.000000156 0.000000651 0.000000235 27 6 0.000001071 0.000002197 0.000000777 28 6 0.000001169 0.000002821 0.000001024 29 6 0.000000588 0.000001882 0.000000715 30 6 -0.000000202 0.000000259 0.000000240 31 6 -0.000000413 -0.000000239 -0.000000051 32 1 -0.000004052 0.000004224 0.000003356 33 1 -0.000003472 0.000001316 0.000001754 34 1 0.000000671 0.000000836 0.000000182 35 1 0.000000311 -0.000002467 -0.000001324 36 1 -0.000000260 -0.000004875 -0.000002327 37 1 -0.000000899 -0.000003472 -0.000001421 38 1 -0.000000582 -0.000002096 -0.000000842 39 1 0.000002351 0.000002170 0.000000342 40 1 0.000002056 0.000000768 -0.000000265 41 1 0.000001517 0.000003037 0.000001034 42 1 0.000000739 0.000002359 0.000000946 43 1 -0.000000717 -0.000000541 -0.000000030 44 1 -0.000002602 -0.000001204 0.000000195 45 1 -0.000002218 -0.000000925 0.000000262 46 1 0.000003461 -0.000000199 -0.000001183 47 1 0.000003515 -0.000002276 -0.000002201 48 1 0.000003126 -0.000000773 -0.000001362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004875 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000039 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -1.46D-11 DEPred=-2.31D-11 R= 6.30D-01 Trust test= 6.30D-01 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.85797050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -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 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.440832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963361 7.933966 6.651629 2 9 0 -2.033482 10.791905 2.892944 3 9 0 2.330419 9.570803 -0.073282 4 8 0 1.107532 8.410830 4.416122 5 7 0 1.139998 11.152612 5.064397 6 7 0 2.168741 10.875898 5.890141 7 7 0 2.738567 12.508497 4.434608 8 7 0 -0.478885 7.355824 6.488331 9 7 0 3.707030 4.241727 12.056719 10 6 0 3.100298 11.713486 5.476487 11 6 0 1.500111 12.121368 4.200882 12 6 0 -0.086699 10.387082 5.130328 13 6 0 -0.047055 9.169788 4.171169 14 6 0 -1.327781 8.298342 4.357737 15 6 0 -1.293627 7.068927 3.440052 16 6 0 -1.457893 7.852546 5.790805 17 6 0 -2.195283 7.250106 8.027579 18 6 0 -0.874481 7.014113 7.766717 19 6 0 2.936096 4.714034 11.333921 20 6 0 0.108861 6.431829 8.698276 21 6 0 -0.140728 6.388262 10.075650 22 6 0 0.780871 5.823525 10.942992 23 6 0 1.975869 5.299581 10.436795 24 6 0 2.241309 5.347039 9.064427 25 6 0 1.310585 5.910836 8.204374 26 6 0 0.048630 9.668731 2.734307 27 6 0 1.163727 9.371487 1.952148 28 6 0 1.248226 9.869665 0.660838 29 6 0 0.260969 10.664945 0.101221 30 6 0 -0.856148 10.968326 0.872965 31 6 0 -0.940073 10.468432 2.161393 32 1 0 4.072591 11.757324 5.945592 33 1 0 0.833815 12.504610 3.439943 34 1 0 1.010890 8.011557 5.298141 35 1 0 -2.196974 8.913823 4.110623 36 1 0 -2.752107 7.042055 8.928908 37 1 0 -1.053417 6.815218 10.477733 38 1 0 0.587713 5.792766 12.009285 39 1 0 3.170550 4.941153 8.680820 40 1 0 1.505631 5.946071 7.138828 41 1 0 1.961087 8.762092 2.357474 42 1 0 0.371479 11.034071 -0.911214 43 1 0 -1.661408 11.585882 0.492835 44 1 0 -0.929907 11.037482 4.890369 45 1 0 -0.180564 10.044673 6.162648 46 1 0 -0.400381 6.477153 3.649367 47 1 0 -2.176694 6.447462 3.604247 48 1 0 -1.274007 7.375106 2.391690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812505 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668732 4.225583 4.795387 0.000000 5 N 5.451288 3.862161 5.505903 2.817566 0.000000 6 N 5.964336 5.162260 6.106704 3.061937 1.347864 7 N 7.638946 5.300553 5.396082 4.410384 2.188717 8 N 2.556078 5.210588 7.473492 2.814926 4.366231 9 N 9.345681 12.642511 13.320324 9.083917 10.160834 10 C 7.241112 5.820627 5.998645 4.000379 2.080186 11 C 6.592653 3.995554 5.046115 3.737451 1.346784 12 C 4.075208 2.993282 5.795371 2.416991 1.447469 13 C 4.023032 2.865486 4.881450 1.403242 2.477607 14 C 2.840745 2.976825 5.885194 2.438608 3.838770 15 C 3.721631 3.835007 5.633525 2.918729 5.023695 16 C 1.736111 4.167581 7.189661 2.963586 4.262293 17 C 1.717803 6.239791 9.565122 5.029760 5.927402 18 C 2.540271 6.274445 8.847238 4.135901 5.337399 19 C 8.191180 11.527676 12.412870 8.053937 9.164507 20 C 3.985440 7.569794 9.577511 4.821891 6.046000 21 C 4.698977 8.635153 10.919522 6.138338 7.032208 22 C 6.073634 9.869582 11.738887 7.028576 7.942670 23 C 6.757475 10.156289 11.350364 6.832451 7.988699 24 C 6.293042 9.274028 10.067067 5.681462 7.135671 25 C 4.977016 7.951032 9.107964 4.543353 6.112673 26 C 5.237071 2.371049 3.619214 2.352039 2.970236 27 C 6.417511 3.622820 2.345904 2.645220 3.585953 28 C 7.574562 4.074608 1.341414 4.031148 4.587919 29 C 7.795024 3.615845 2.347386 4.941262 5.063953 30 C 6.858618 2.344686 3.605920 4.790697 4.646145 31 C 5.538902 1.354749 4.061480 3.675624 3.636238 32 H 8.038730 6.894550 6.636481 4.725449 3.121263 33 H 6.754573 3.384370 4.815579 4.217449 2.135532 34 H 4.199122 4.773207 5.746702 0.972994 3.152385 35 H 2.829166 2.244251 6.199514 3.356499 4.130041 36 H 2.454819 7.142175 10.642653 6.093899 6.854167 37 H 4.420244 8.619953 11.417859 6.630144 7.275181 38 H 6.774906 10.722394 12.778850 8.048639 8.790019 39 H 7.120352 9.737184 9.938500 5.872168 7.468860 40 H 4.915382 7.350847 8.113784 3.694137 5.616495 41 H 6.586027 4.512588 2.588242 2.256097 3.703539 42 H 8.827706 4.507116 2.584710 5.983617 6.025994 43 H 7.277521 2.555261 4.507296 5.756749 5.379105 44 H 4.107162 2.295189 6.117083 3.357881 2.080396 45 H 3.526776 3.831791 6.739170 2.716429 2.043910 46 H 4.207702 4.675070 5.557522 2.569206 5.122011 47 H 3.480672 4.404616 6.602541 3.911533 5.938932 48 H 4.616635 3.535897 4.887643 3.292837 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445074 6.412474 0.000000 9 N 9.187233 11.286008 7.630625 0.000000 10 C 1.319265 1.359560 5.729189 9.974706 0.000000 11 C 2.202693 1.318435 5.644401 11.343430 2.086656 12 C 2.429664 3.600910 3.344624 10.006630 3.469311 13 C 3.282595 4.356152 2.974254 10.028003 4.252068 14 C 4.606270 5.853759 2.479595 10.053843 5.702867 15 C 5.699471 6.843731 3.168299 10.355993 6.710110 16 C 4.722606 6.413067 1.300666 8.886851 5.981870 17 C 6.062979 8.056239 2.307917 7.753813 7.380583 18 C 5.262711 7.371927 1.381134 6.861522 6.567201 19 C 8.257854 10.411205 6.490062 1.157518 9.128463 20 C 5.646104 7.875285 2.466388 5.387254 6.872011 21 C 6.556754 8.807325 3.730870 4.830888 7.746907 22 C 7.279008 9.533125 4.876364 3.507831 8.363855 23 C 7.197540 9.411505 5.083731 2.596176 8.185791 24 C 6.375707 8.542187 4.250993 3.510536 7.358181 25 C 5.544723 7.731713 2.869668 4.834194 6.656966 26 C 3.988911 4.265097 4.440778 11.390506 4.584021 27 C 4.333716 4.299251 5.228578 11.614008 4.653626 28 C 5.404208 4.840030 6.577385 12.945483 5.479080 29 C 6.098827 5.321223 7.231379 14.002393 6.168850 30 C 5.859228 5.289556 6.687663 13.825559 6.115647 31 C 4.871788 4.781397 5.350085 12.581133 5.372579 32 H 2.098721 2.151035 6.354817 9.693488 1.080432 33 H 3.230820 2.148826 6.125835 12.279228 3.148068 34 H 3.145717 4.894183 2.016425 8.195070 4.254611 35 H 5.106456 6.114426 3.321549 10.946515 6.145306 36 H 6.938820 8.957021 3.349986 7.703602 8.245735 37 H 6.922242 9.127536 4.066653 5.637190 8.139954 38 H 8.110599 10.349055 5.836241 3.483979 9.167631 39 H 6.634208 8.688016 4.894489 3.489083 7.492475 40 H 5.128561 7.204053 2.519693 5.651248 6.210429 41 H 4.122018 4.353677 4.999503 10.842388 4.442608 42 H 7.036590 6.029498 8.306978 15.014297 6.979311 43 H 6.656202 5.979011 7.432208 14.713265 6.893977 44 H 3.259951 3.978606 4.038752 10.910548 4.128326 45 H 2.506877 4.192597 2.724881 9.139346 3.744304 46 H 5.565107 6.844465 2.972867 9.620370 6.558377 47 H 6.612047 7.847638 3.467797 10.532225 7.686543 48 H 6.028866 6.828320 4.173135 11.315546 6.889997 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332631 1.550278 0.000000 14 C 4.757846 2.549513 1.560284 0.000000 15 C 5.823315 3.914571 2.549920 1.534528 0.000000 16 C 5.431435 2.956396 2.519685 1.506435 2.483361 17 C 7.213095 4.762437 4.813726 3.913961 4.678805 18 C 6.666177 4.352938 4.273118 3.670949 4.347266 19 C 10.383203 8.933383 8.947512 8.927209 9.260090 20 C 7.384645 5.330340 5.292961 4.938430 5.479215 21 C 8.371007 6.360007 6.527524 6.144268 6.769317 22 C 9.253982 7.440819 7.598719 7.344161 7.883443 23 C 9.254714 7.635145 7.637329 7.540664 7.923043 24 C 8.372274 6.804321 6.617703 6.603145 6.862526 25 C 7.391520 5.607043 5.360103 5.240017 5.551744 26 C 3.205163 2.505047 1.524031 2.531402 3.009769 27 C 3.568166 3.563120 2.535888 3.625756 3.681607 28 C 4.203038 4.693196 3.806574 4.771995 4.693526 29 C 4.523700 5.048762 4.346820 5.122779 5.147417 30 C 4.237510 4.365208 3.842852 4.415301 4.688991 31 C 3.584161 3.090217 2.554047 3.111838 3.649192 32 H 3.129568 4.454425 5.178358 6.606803 7.553482 33 H 1.081597 2.861586 3.525856 4.817419 5.837179 34 H 4.281806 2.622209 1.931531 2.536924 3.106742 35 H 4.895399 2.768312 2.165949 1.093334 2.160867 36 H 8.138490 5.720387 5.872023 4.950007 5.679387 37 H 8.606659 6.502883 6.806579 6.303116 7.046348 38 H 10.092315 8.299555 8.558229 8.276062 8.865652 39 H 8.626454 7.271437 6.969311 7.084825 7.205689 40 H 6.838557 5.127589 4.648676 4.614745 4.772588 41 H 3.859455 3.810871 2.736483 3.877212 3.825173 42 H 5.346920 6.093337 5.429671 6.175236 6.117880 43 H 4.902200 5.042140 4.687620 5.084948 5.405944 44 H 2.748670 1.091605 2.187455 2.818667 4.240890 45 H 3.314492 1.091668 2.179275 2.761065 4.184078 46 H 5.981071 4.192755 2.765394 2.163005 1.091741 47 H 6.787347 4.713556 3.502545 2.171211 1.092239 48 H 5.787565 4.240500 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610191 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229740 0.000000 21 C 4.715820 3.026313 2.502250 3.721979 1.400483 22 C 5.972773 4.403664 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538796 4.937618 3.764483 2.456426 2.420365 25 C 4.154519 3.757128 2.486619 3.724069 1.399826 26 C 3.861388 6.237276 5.764051 10.336337 6.786022 27 C 4.890333 7.259067 6.597023 10.623128 7.434015 28 C 6.140718 8.543344 7.946923 11.972642 8.815741 29 C 6.575366 8.973374 8.566075 12.990120 9.583933 30 C 5.852805 8.173551 7.947323 12.764360 9.096513 31 C 4.503735 6.807739 6.584548 11.501003 7.754049 32 H 6.771817 7.995994 7.091407 8.940562 7.186746 33 H 5.693872 7.604712 7.196166 11.288382 8.065625 34 H 2.522478 4.278923 3.262420 7.142179 3.856179 35 H 2.120274 4.255643 4.327229 9.806257 5.702958 36 H 3.489926 1.079692 2.208382 6.599957 2.934401 37 H 4.817359 2.737926 2.724185 4.589581 2.159709 38 H 6.862703 5.071774 4.650708 2.671082 3.405947 39 H 6.184730 5.877938 4.636272 2.673106 3.405342 40 H 3.772836 4.023326 2.683261 4.600321 2.149141 41 H 4.929956 7.191078 6.352620 9.895152 7.004758 42 H 7.641057 10.040352 9.644634 14.016543 10.657950 43 H 6.484420 8.709554 8.627264 13.634093 9.850248 44 H 3.351623 5.078137 4.946105 9.820965 6.065579 45 H 2.564227 3.917482 3.498407 8.054275 4.423327 46 H 2.756047 4.794567 4.179194 8.561136 5.074728 47 H 2.696659 4.495603 4.398069 9.428323 5.583291 48 H 3.437403 5.712059 5.401930 10.235711 6.524962 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043175 9.094190 9.062673 7.972157 6.755438 27 C 8.751716 9.673153 9.446122 8.242686 7.147587 28 C 10.133512 11.059492 10.815936 9.594825 8.519458 29 C 10.860047 11.885017 11.770816 10.608531 9.453271 30 C 10.304282 11.426033 11.472656 10.406399 9.166378 31 C 8.939922 10.082325 10.183418 9.165246 7.896503 32 H 7.977234 8.427301 8.140614 7.360195 6.849247 33 H 9.077007 10.046663 10.108050 9.211226 8.148924 34 H 5.175510 6.058443 5.889971 4.774777 3.598477 35 H 6.796187 8.068380 8.396178 7.547216 6.170875 36 H 2.926050 4.245383 5.259629 5.275002 4.279027 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344036 9.150912 8.790030 7.531555 6.537511 42 H 11.939727 12.955292 12.815449 11.634088 10.498733 43 H 11.007183 12.180938 12.313801 11.297192 10.025304 44 H 7.008937 8.169844 8.492932 7.736958 6.502687 45 H 5.355606 6.449351 6.740507 6.029390 4.845696 46 H 6.432141 7.417516 7.287140 6.130135 4.898592 47 H 6.784374 7.936854 8.077445 7.109377 5.797435 48 H 7.829523 8.930548 8.921503 7.809989 6.527748 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555792 5.486465 6.282429 7.062465 7.116637 33 H 3.025995 3.484083 3.852025 3.854813 3.435916 34 H 3.200846 3.615030 5.001348 5.883097 5.640079 35 H 2.739867 4.020296 4.968305 5.018288 4.062170 36 H 7.288117 8.332779 9.610361 10.006599 9.160158 37 H 8.325724 9.172559 10.535589 11.145403 10.466078 38 H 10.066724 10.690418 12.076615 12.870387 12.364820 39 H 8.213245 8.302423 9.607585 10.716202 10.653812 40 H 5.948181 6.225113 7.577942 8.564162 8.370309 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734889 3.973913 4.898673 4.949031 4.018676 45 H 3.456499 4.470862 5.687001 6.109057 5.412051 46 H 3.350391 3.701913 4.812313 5.528501 5.299695 47 H 4.010665 4.736852 5.666146 6.000046 5.444442 48 H 2.669732 3.181396 3.947194 4.292486 3.923309 31 32 33 34 35 31 C 0.000000 32 H 6.411567 0.000000 33 H 2.987874 4.162497 0.000000 34 H 4.436404 4.880981 4.865365 0.000000 35 H 2.792151 7.124608 4.746498 3.537609 0.000000 36 H 7.798897 8.815353 8.533879 5.318135 5.198804 37 H 9.084070 8.440419 9.244529 5.702698 6.800879 38 H 11.008040 9.191773 10.887747 7.081071 8.937804 39 H 9.484248 7.399685 9.493840 5.053121 8.091917 40 H 7.155982 6.464036 7.559598 2.810539 5.629108 41 H 3.371464 5.128786 4.055727 3.180204 4.515089 42 H 3.388367 7.825414 4.616146 6.935454 6.025882 43 H 2.133801 7.914587 3.969338 6.558044 4.529362 44 H 2.787693 5.163008 2.714206 3.617900 2.592950 45 H 4.094688 4.590164 3.807017 2.510079 3.091203 46 H 4.293675 7.291113 6.156082 2.657920 3.062330 47 H 4.447388 8.528194 6.766033 3.934001 2.517889 48 H 3.119809 7.773040 5.643895 3.751437 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309948 0.000000 38 H 4.712095 2.466652 0.000000 39 H 6.289134 4.958116 4.298251 0.000000 40 H 4.746989 4.295629 4.958571 2.481845 0.000000 41 H 8.267798 8.877846 10.191197 7.486460 5.567653 42 H 11.068920 12.228539 13.944795 11.703229 9.590475 43 H 9.643823 11.082737 13.086151 11.599282 9.273987 44 H 5.966042 7.004385 8.971577 8.267194 6.075351 45 H 4.825013 5.459964 7.269947 6.604322 4.538140 46 H 5.807176 6.867847 8.445883 6.358173 4.011392 47 H 5.388567 6.974367 8.872161 7.525529 5.128759 48 H 6.710509 8.108404 9.923101 8.076594 5.683647 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466633 5.945753 4.491563 0.000000 45 H 4.550937 7.164020 6.059291 1.779292 0.000000 46 H 3.530788 6.493086 6.136204 4.755743 4.369451 47 H 4.902366 6.922395 6.029076 4.927156 4.844572 48 H 3.520048 5.196616 4.635338 4.446886 4.747876 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367493 0.0722981 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1222298112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000021 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1358 254. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 126. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000143 -0.000004303 -0.000002131 2 9 -0.000001222 -0.000001830 -0.000000601 3 9 0.000002021 0.000004361 0.000001513 4 8 0.000000729 0.000001294 0.000000150 5 7 -0.000002992 0.000001158 0.000001308 6 7 -0.000002761 0.000001572 0.000001750 7 7 -0.000004184 0.000003078 0.000002972 8 7 0.000000801 -0.000001338 -0.000000808 9 7 0.000001226 0.000001533 0.000000405 10 6 -0.000003728 0.000003588 0.000002668 11 6 -0.000003502 0.000001987 0.000002168 12 6 -0.000002092 -0.000000466 0.000000419 13 6 -0.000000064 0.000000053 0.000000110 14 6 0.000001034 -0.000001637 -0.000001060 15 6 0.000002844 -0.000001138 -0.000001437 16 6 0.000000390 -0.000002162 -0.000001395 17 6 -0.000000038 -0.000003916 -0.000001957 18 6 0.000000366 -0.000002267 -0.000001109 19 6 0.000000788 0.000001076 -0.000000135 20 6 0.000000621 -0.000001423 -0.000000867 21 6 -0.000000130 -0.000002216 -0.000001046 22 6 0.000000356 -0.000001568 -0.000000808 23 6 0.000000962 0.000000083 -0.000000107 24 6 0.000001565 0.000000852 0.000000238 25 6 0.000001523 0.000000091 -0.000000361 26 6 0.000000283 0.000000650 0.000000292 27 6 0.000001139 0.000002230 0.000000726 28 6 0.000001038 0.000002866 0.000001100 29 6 0.000000632 0.000001839 0.000000711 30 6 -0.000000158 0.000000243 0.000000193 31 6 -0.000000423 -0.000000228 -0.000000073 32 1 -0.000004101 0.000004176 0.000003314 33 1 -0.000003523 0.000001328 0.000001807 34 1 0.000000659 0.000000859 0.000000247 35 1 0.000000329 -0.000002454 -0.000001321 36 1 -0.000000237 -0.000004913 -0.000002351 37 1 -0.000000885 -0.000003396 -0.000001432 38 1 -0.000000566 -0.000002031 -0.000000905 39 1 0.000002263 0.000002130 0.000000331 40 1 0.000002014 0.000000730 -0.000000306 41 1 0.000001521 0.000003042 0.000001053 42 1 0.000000730 0.000002354 0.000000969 43 1 -0.000000729 -0.000000545 -0.000000031 44 1 -0.000002596 -0.000001276 0.000000198 45 1 -0.000002163 -0.000000783 0.000000346 46 1 0.000003482 -0.000000204 -0.000001185 47 1 0.000003505 -0.000002291 -0.000002205 48 1 0.000003126 -0.000000787 -0.000001359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004913 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000127 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -1.86D-11 DEPred=-2.44D-11 R= 7.64D-01 Trust test= 7.64D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-3.40657540D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33229 0.66771 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 -0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 -0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 -0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 -0.00000 2.06610 R26 2.06309 0.00000 -0.00000 0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00031 D98 -3.13493 0.00000 0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 -0.00000 -0.00000 -0.00000 -0.00000 3.13849 D100 0.00387 0.00000 -0.00000 0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 -0.00000 0.00000 -0.00000 -3.10764 D102 0.02451 -0.00000 -0.00000 0.00000 -0.00000 0.02451 D103 -0.00061 0.00000 -0.00000 0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 0.00000 -0.02332 D106 3.10529 -0.00000 0.00000 -0.00000 0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 -0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 -0.00000 0.00000 -0.00000 0.00938 D112 -3.13005 0.00000 -0.00000 0.00000 -0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 -0.00000 0.00000 3.13847 D117 -0.00019 0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 -0.00000 0.00000 -0.00000 0.00037 D121 3.13042 0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 -0.00000 0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.463322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963357 7.933970 6.651629 2 9 0 -2.033479 10.791901 2.892946 3 9 0 2.330428 9.570814 -0.073277 4 8 0 1.107536 8.410826 4.416120 5 7 0 1.139995 11.152616 5.064390 6 7 0 2.168757 10.875900 5.890111 7 7 0 2.738538 12.508529 4.434595 8 7 0 -0.478883 7.355818 6.488332 9 7 0 3.707017 4.241711 12.056725 10 6 0 3.100297 11.713505 5.476454 11 6 0 1.500081 12.121392 4.200886 12 6 0 -0.086694 10.387076 5.130332 13 6 0 -0.047050 9.169785 4.171170 14 6 0 -1.327775 8.298337 4.357737 15 6 0 -1.293619 7.068921 3.440052 16 6 0 -1.457890 7.852542 5.790805 17 6 0 -2.195281 7.250110 8.027580 18 6 0 -0.874480 7.014111 7.766718 19 6 0 2.936086 4.714020 11.333927 20 6 0 0.108860 6.431825 8.698279 21 6 0 -0.140721 6.388279 10.075655 22 6 0 0.780875 5.823539 10.942997 23 6 0 1.975861 5.299571 10.436799 24 6 0 2.241293 5.347008 9.064429 25 6 0 1.310573 5.910809 8.204375 26 6 0 0.048635 9.668731 2.734309 27 6 0 1.163733 9.371492 1.952151 28 6 0 1.248233 9.869672 0.660842 29 6 0 0.260975 10.664950 0.101225 30 6 0 -0.856143 10.968327 0.872968 31 6 0 -0.940069 10.468431 2.161395 32 1 0 4.072598 11.757345 5.945541 33 1 0 0.833768 12.504640 3.439966 34 1 0 1.010896 8.011552 5.298139 35 1 0 -2.196969 8.913817 4.110621 36 1 0 -2.752106 7.042060 8.928910 37 1 0 -1.053401 6.815256 10.477738 38 1 0 0.587724 5.792797 12.009292 39 1 0 3.170525 4.941102 8.680822 40 1 0 1.505612 5.946027 7.138827 41 1 0 1.961095 8.762098 2.357477 42 1 0 0.371485 11.034078 -0.911209 43 1 0 -1.661405 11.585882 0.492839 44 1 0 -0.929910 11.037470 4.890380 45 1 0 -0.180548 10.044665 6.162652 46 1 0 -0.400372 6.477149 3.649369 47 1 0 -2.176685 6.447456 3.604247 48 1 0 -1.273998 7.375100 2.391690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812499 0.000000 3 F 8.713655 5.416014 0.000000 4 O 4.668733 4.225584 4.795385 0.000000 5 N 5.451285 3.862153 5.505893 2.817574 0.000000 6 N 5.964349 5.162251 6.106666 3.061932 1.347864 7 N 7.638942 5.300532 5.396076 4.410406 2.188717 8 N 2.556078 5.210589 7.473496 2.814930 4.366240 9 N 9.345680 12.642513 13.320334 9.083924 10.160855 10 C 7.241120 5.820612 5.998611 4.000387 2.080186 11 C 6.592642 3.995536 5.046127 3.737475 1.346784 12 C 4.075201 2.993285 5.795370 2.416992 1.447469 13 C 4.023029 2.865488 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885196 2.438607 3.838770 15 C 3.721634 3.835009 5.633530 2.918726 5.023695 16 C 1.736111 4.167580 7.189663 2.963587 4.262297 17 C 1.717803 6.239786 9.565124 5.029762 5.927404 18 C 2.540270 6.274443 8.847241 4.135905 5.337406 19 C 8.191179 11.527679 12.412879 8.053944 9.164527 20 C 3.985440 7.569793 9.577516 4.821896 6.046012 21 C 4.698978 8.635145 10.919520 6.138337 7.032205 22 C 6.073634 9.869576 11.738887 7.028576 7.942673 23 C 6.757474 10.156290 11.350372 6.832458 7.988717 24 C 6.293041 9.274036 10.067083 5.681475 7.135703 25 C 4.977015 7.951040 9.107978 4.543368 6.112704 26 C 5.237068 2.371049 3.619214 2.352039 2.970229 27 C 6.417510 3.622820 2.345904 2.645218 3.585945 28 C 7.574561 4.074608 1.341414 4.031146 4.587908 29 C 7.795021 3.615845 2.347386 4.941261 5.063941 30 C 6.858614 2.344686 3.605920 4.790696 4.646133 31 C 5.538897 1.354749 4.061480 3.675623 3.636228 32 H 8.038745 6.894534 6.636433 4.725453 3.121263 33 H 6.754551 3.384348 4.815620 4.217480 2.135532 34 H 4.199124 4.773208 5.746701 0.972994 3.152394 35 H 2.829165 2.244250 6.199513 3.356499 4.130039 36 H 2.454820 7.142170 10.642655 6.093901 6.854169 37 H 4.420245 8.619938 11.417850 6.630136 7.275164 38 H 6.774906 10.722384 12.778846 8.048636 8.790013 39 H 7.120351 9.737198 9.938523 5.872187 7.468905 40 H 4.915380 7.350862 8.113806 3.694162 5.616542 41 H 6.586028 4.512588 2.588241 2.256095 3.703534 42 H 8.827704 4.507116 2.584710 5.983616 6.025981 43 H 7.277516 2.555261 4.507296 5.756749 5.379093 44 H 4.107143 2.295194 6.117089 3.357882 2.080395 45 H 3.526777 3.831801 6.739165 2.716425 2.043911 46 H 4.207706 4.675072 5.557528 2.569203 5.122013 47 H 3.480677 4.404618 6.602546 3.911531 5.938933 48 H 4.616638 3.535901 4.887648 3.292833 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445092 6.412493 0.000000 9 N 9.187266 11.286058 7.630625 0.000000 10 C 1.319266 1.359560 5.729212 9.974758 0.000000 11 C 2.202693 1.318435 5.644413 11.343463 2.086656 12 C 2.429665 3.600910 3.344622 10.006632 3.469312 13 C 3.282588 4.356157 2.974255 10.028007 4.252067 14 C 4.606271 5.853762 2.479595 10.053844 5.702869 15 C 5.699466 6.843737 3.168298 10.355990 6.710111 16 C 4.722618 6.413075 1.300666 8.886851 5.981882 17 C 6.062999 8.056245 2.307917 7.753812 7.380602 18 C 5.262732 7.371945 1.381134 6.861521 6.567226 19 C 8.257887 10.411253 6.490062 1.157518 9.128513 20 C 5.646130 7.875312 2.466388 5.387253 6.872045 21 C 6.556768 8.807335 3.730868 4.830888 7.746927 22 C 7.279026 9.533144 4.876363 3.507831 8.363881 23 C 7.197571 9.411547 5.083731 2.596176 8.185838 24 C 6.375752 8.542248 4.250995 3.510536 7.358243 25 C 5.544766 7.731769 2.869671 4.834194 6.657023 26 C 3.988891 4.265091 4.440780 11.390511 4.584005 27 C 4.333687 4.299249 5.228581 11.614016 4.653602 28 C 5.404175 4.840019 6.577388 12.945491 5.479049 29 C 6.098797 5.321202 7.231381 14.002399 6.168817 30 C 5.859205 5.289531 6.687664 13.825564 6.115618 31 C 4.871770 4.781379 5.350087 12.581137 5.372558 32 H 2.098721 2.151035 6.354844 9.693553 1.080432 33 H 3.230820 2.148826 6.125843 12.279255 3.148068 34 H 3.145721 4.894207 2.016430 8.195075 4.254627 35 H 5.106458 6.114421 3.321549 10.946515 6.145305 36 H 6.938841 8.957026 3.349986 7.703600 8.245754 37 H 6.922243 9.127526 4.066650 5.637191 8.139957 38 H 8.110609 10.349062 5.836240 3.483978 9.167649 39 H 6.634262 8.688095 4.894492 3.489082 7.492553 40 H 5.128616 7.204125 2.519698 5.651248 6.210500 41 H 4.121987 4.353686 4.999507 10.842396 4.442590 42 H 7.036558 6.029475 8.306980 15.014305 6.979274 43 H 6.656182 5.978981 7.432209 14.713269 6.893947 44 H 3.259954 3.978600 4.038742 10.910543 4.128325 45 H 2.506883 4.192597 2.724880 9.139340 3.744308 46 H 5.565102 6.844479 2.972866 9.620367 6.558380 47 H 6.612046 7.847644 3.467794 10.532220 7.686545 48 H 6.028856 6.828323 4.173134 11.315544 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332639 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823323 3.914571 2.549920 1.534528 0.000000 16 C 5.431437 2.956394 2.519685 1.506435 2.483361 17 C 7.213091 4.762430 4.813725 3.913962 4.678807 18 C 6.666184 4.352933 4.273118 3.670949 4.347266 19 C 10.383234 8.933384 8.947515 8.927209 9.260087 20 C 7.384660 5.330337 5.292962 4.938430 5.479214 21 C 8.371005 6.359993 6.527518 6.144266 6.769318 22 C 9.253987 7.440808 7.598715 7.344160 7.883444 23 C 9.254741 7.635145 7.637332 7.540664 7.923041 24 C 8.372319 6.804332 6.617713 6.603147 6.862522 25 C 7.391562 5.607055 5.360113 5.240019 5.551740 26 C 3.205166 2.505047 1.524031 2.531403 3.009772 27 C 3.568178 3.563119 2.535887 3.625758 3.681611 28 C 4.203044 4.693195 3.806574 4.771996 4.693530 29 C 4.523696 5.048762 4.346820 5.122780 5.147422 30 C 4.237498 4.365209 3.842853 4.415302 4.688994 31 C 3.584151 3.090219 2.554047 3.111838 3.649195 32 H 3.129567 4.454426 5.178355 6.606806 7.553480 33 H 1.081597 2.861584 3.525870 4.817421 5.837192 34 H 4.281828 2.622209 1.931531 2.536925 3.106739 35 H 4.895392 2.768314 2.165949 1.093334 2.160867 36 H 8.138484 5.720380 5.872021 4.950008 5.679390 37 H 8.606638 6.502858 6.806567 6.303112 7.046352 38 H 10.092310 8.299538 8.558221 8.276060 8.865654 39 H 8.626515 7.271457 6.969326 7.084829 7.205683 40 H 6.838616 5.127612 4.648695 4.614749 4.772580 41 H 3.859475 3.810869 2.736482 3.877213 3.825177 42 H 5.346915 6.093337 5.429672 6.175237 6.117885 43 H 4.902181 5.042142 4.687621 5.084948 5.405947 44 H 2.748662 1.091605 2.187454 2.818662 4.240887 45 H 3.314489 1.091668 2.179275 2.761070 4.184080 46 H 5.981085 4.192753 2.765394 2.163005 1.091741 47 H 6.787352 4.713556 3.502545 2.171211 1.092239 48 H 5.787572 4.240501 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538797 4.937616 3.764483 2.456426 2.420365 25 C 4.154520 3.757126 2.486619 3.724069 1.399826 26 C 3.861389 6.237275 5.764051 10.336342 6.786024 27 C 4.890335 7.259068 6.597025 10.623134 7.434019 28 C 6.140719 8.543344 7.946925 11.972650 8.815745 29 C 6.575367 8.973373 8.566076 12.990126 9.583935 30 C 5.852805 8.173549 7.947323 12.764365 9.096514 31 C 4.503734 6.807736 6.584548 11.501006 7.754049 32 H 6.771833 7.996022 7.091440 8.940626 7.186789 33 H 5.693869 7.604698 7.196165 11.288406 8.065632 34 H 2.522481 4.278927 3.262424 7.142185 3.856184 35 H 2.120273 4.255643 4.327229 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599954 2.934400 37 H 4.817356 2.737930 2.724185 4.589581 2.159709 38 H 6.862702 5.071776 4.650708 2.671082 3.405947 39 H 6.184732 5.877935 4.636272 2.673106 3.405342 40 H 3.772838 4.023322 2.683260 4.600321 2.149140 41 H 4.929958 7.191080 6.352624 9.895160 7.004763 42 H 7.641058 10.040351 9.644635 14.016549 10.657953 43 H 6.484419 8.709550 8.627263 13.634097 9.850248 44 H 3.351611 5.078119 4.946090 9.820959 6.065567 45 H 2.564230 3.917479 3.498403 8.054270 4.423321 46 H 2.756048 4.794570 4.179195 8.561133 5.074728 47 H 2.696659 4.495606 4.398068 9.428318 5.583289 48 H 3.437404 5.712061 5.401930 10.235709 6.524961 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043169 9.094187 9.062677 7.972168 6.755449 27 C 8.751712 9.673151 9.446128 8.242700 7.147601 28 C 10.133508 11.059491 10.815943 9.594839 8.519471 29 C 10.860042 11.885015 11.770821 10.608544 9.453283 30 C 10.304276 11.426029 11.472659 10.406410 9.166388 31 C 8.939916 10.082321 10.183421 9.165256 7.896513 32 H 7.977265 8.427339 8.140672 7.360269 6.849314 33 H 9.076996 10.046660 10.108070 9.211265 8.148960 34 H 5.175509 6.058443 5.889977 4.774789 3.598491 35 H 6.796185 8.068379 8.396179 7.547219 6.170878 36 H 2.926053 4.245385 5.259626 5.274998 4.279023 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344034 9.150912 8.790037 7.531570 6.537526 42 H 11.939723 12.955289 12.815455 11.634101 10.498745 43 H 11.007176 12.180933 12.313804 11.297202 10.025313 44 H 7.008914 8.169825 8.492924 7.736962 6.502691 45 H 5.355589 6.449336 6.740501 6.029395 4.845704 46 H 6.432144 7.417517 7.287139 6.130130 4.898587 47 H 6.784377 7.936857 8.077441 7.109368 5.797425 48 H 7.829524 8.930548 8.921501 7.809986 6.527746 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555771 5.486433 6.282387 7.062423 7.116603 33 H 3.026014 3.484119 3.852059 3.854832 3.435918 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020296 4.968305 5.018287 4.062169 36 H 7.288115 8.332779 9.610362 10.006598 9.160155 37 H 8.325712 9.172549 10.535579 11.145391 10.466064 38 H 10.066717 10.690413 12.076610 12.870381 12.364812 39 H 8.213263 8.302443 9.607605 10.716221 10.653829 40 H 5.948200 6.225134 7.577964 8.564181 8.370327 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973917 4.898679 4.949038 4.018684 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350394 3.701918 4.812318 5.528507 5.299699 47 H 4.010668 4.736856 5.666151 6.000051 5.444446 48 H 2.669735 3.181400 3.947199 4.292492 3.923314 31 32 33 34 35 31 C 0.000000 32 H 6.411543 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.880995 4.865390 0.000000 35 H 2.792150 7.124608 4.746488 3.537609 0.000000 36 H 7.798894 8.815383 8.533860 5.318138 5.198804 37 H 9.084056 8.440433 9.244497 5.702692 6.800874 38 H 11.008032 9.191803 10.887733 7.081068 8.937801 39 H 9.484264 7.399774 9.493898 5.053138 8.091921 40 H 7.155999 6.464114 7.559653 2.810564 5.629113 41 H 3.371464 5.128757 4.055770 3.180203 4.515089 42 H 3.388367 7.825367 4.616165 6.935453 6.025881 43 H 2.133801 7.914553 3.969327 6.558044 4.529360 44 H 2.787699 5.163009 2.714193 3.617897 2.592946 45 H 4.094692 4.590170 3.807011 2.510074 3.091213 46 H 4.293678 7.291113 6.156102 2.657916 3.062330 47 H 4.447390 8.528195 6.766040 3.933998 2.517889 48 H 3.119814 7.773031 5.643911 3.751434 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309957 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289128 4.958116 4.298251 0.000000 40 H 4.746982 4.295629 4.958571 2.481846 0.000000 41 H 8.267800 8.877838 10.191193 7.486482 5.567677 42 H 11.068919 12.228527 13.944789 11.703249 9.590495 43 H 9.643819 11.082723 13.086142 11.599298 9.274003 44 H 5.966022 7.004349 8.971550 8.267207 6.075366 45 H 4.825010 5.459937 7.269926 6.604334 4.538159 46 H 5.807180 6.867852 8.445886 6.358165 4.011382 47 H 5.388571 6.974376 8.872166 7.525515 5.128742 48 H 6.710511 8.108406 9.923102 8.076590 5.683642 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945761 4.491571 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530793 6.493092 6.136208 4.755739 4.369449 47 H 4.902370 6.922400 6.029079 4.927152 4.844576 48 H 3.520051 5.196622 4.635343 4.446887 4.747879 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367496 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218377030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000012 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2049 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2769 372. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000010 -0.000004292 -0.000002112 2 9 -0.000001184 -0.000001849 -0.000000536 3 9 0.000001969 0.000004356 0.000001532 4 8 0.000000718 0.000001293 0.000000444 5 7 -0.000002808 0.000000896 0.000001654 6 7 -0.000003161 0.000002171 0.000001810 7 7 -0.000003825 0.000003265 0.000002870 8 7 0.000000735 -0.000001316 -0.000000963 9 7 0.000001202 0.000001559 0.000000371 10 6 -0.000003798 0.000003196 0.000002745 11 6 -0.000003590 0.000001712 0.000001985 12 6 -0.000001946 -0.000000266 0.000000435 13 6 0.000000004 0.000000012 -0.000000015 14 6 0.000000868 -0.000001589 -0.000001054 15 6 0.000002879 -0.000001179 -0.000001498 16 6 0.000000694 -0.000002230 -0.000001221 17 6 -0.000000032 -0.000003883 -0.000001907 18 6 0.000000454 -0.000002244 -0.000001310 19 6 0.000001080 0.000000924 0.000000130 20 6 0.000000587 -0.000001448 -0.000000888 21 6 -0.000000169 -0.000002244 -0.000000991 22 6 -0.000000017 -0.000001478 -0.000000733 23 6 0.000000931 0.000000097 -0.000000208 24 6 0.000001652 0.000000937 -0.000000047 25 6 0.000001521 0.000000141 -0.000000421 26 6 0.000000238 0.000000650 0.000000232 27 6 0.000000979 0.000002269 0.000000829 28 6 0.000001235 0.000002802 0.000001026 29 6 0.000000573 0.000001869 0.000000728 30 6 -0.000000244 0.000000282 0.000000203 31 6 -0.000000321 -0.000000351 0.000000008 32 1 -0.000004094 0.000004231 0.000003333 33 1 -0.000003557 0.000001354 0.000001654 34 1 0.000000704 0.000000860 0.000000188 35 1 0.000000318 -0.000002480 -0.000001320 36 1 -0.000000272 -0.000004897 -0.000002324 37 1 -0.000000897 -0.000003469 -0.000001429 38 1 -0.000000590 -0.000002091 -0.000000855 39 1 0.000002344 0.000002165 0.000000330 40 1 0.000002052 0.000000773 -0.000000249 41 1 0.000001511 0.000003048 0.000001020 42 1 0.000000740 0.000002368 0.000000916 43 1 -0.000000736 -0.000000528 -0.000000048 44 1 -0.000002621 -0.000001293 0.000000205 45 1 -0.000002193 -0.000000850 0.000000200 46 1 0.000003439 -0.000000200 -0.000001170 47 1 0.000003513 -0.000002276 -0.000002210 48 1 0.000003122 -0.000000777 -0.000001338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004897 RMS 0.000001852 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 0.000000035 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= -9.09D-12 DEPred=-6.46D-11 R= 1.41D-01 Trust test= 1.41D-01 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.89920847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 -0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 -0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 -0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 0.00000 0.00000 2.10563 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 -0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 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-0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.475508D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963356 7.933978 6.651634 2 9 0 -2.033483 10.791898 2.892940 3 9 0 2.330427 9.570806 -0.073277 4 8 0 1.107535 8.410834 4.416125 5 7 0 1.139993 11.152620 5.064393 6 7 0 2.168743 10.875910 5.890129 7 7 0 2.738550 12.508517 4.434599 8 7 0 -0.478883 7.355822 6.488333 9 7 0 3.707021 4.241702 12.056716 10 6 0 3.100292 11.713505 5.476473 11 6 0 1.500095 12.121382 4.200880 12 6 0 -0.086699 10.387084 5.130328 13 6 0 -0.047052 9.169790 4.171170 14 6 0 -1.327777 8.298341 4.357739 15 6 0 -1.293619 7.068924 3.440056 16 6 0 -1.457890 7.852548 5.790807 17 6 0 -2.195279 7.250117 8.027583 18 6 0 -0.874478 7.014116 7.766720 19 6 0 2.936089 4.714014 11.333920 20 6 0 0.108862 6.431827 8.698278 21 6 0 -0.140722 6.388269 10.075654 22 6 0 0.780874 5.823527 10.942994 23 6 0 1.975864 5.299568 10.436795 24 6 0 2.241299 5.347017 9.064426 25 6 0 1.310578 5.910820 8.204374 26 6 0 0.048633 9.668731 2.734308 27 6 0 1.163732 9.371490 1.952151 28 6 0 1.248232 9.869666 0.660840 29 6 0 0.260973 10.664942 0.101221 30 6 0 -0.856146 10.968319 0.872962 31 6 0 -0.940072 10.468428 2.161391 32 1 0 4.072587 11.757346 5.945572 33 1 0 0.833793 12.504623 3.439945 34 1 0 1.010893 8.011560 5.298143 35 1 0 -2.196971 8.913820 4.110622 36 1 0 -2.752103 7.042069 8.928914 37 1 0 -1.053406 6.815237 10.477738 38 1 0 0.587720 5.792775 12.009288 39 1 0 3.170534 4.941119 8.680817 40 1 0 1.505620 5.946047 7.138827 41 1 0 1.961094 8.762098 2.357480 42 1 0 0.371483 11.034066 -0.911215 43 1 0 -1.661409 11.585873 0.492831 44 1 0 -0.929912 11.037480 4.890370 45 1 0 -0.180561 10.044676 6.162649 46 1 0 -0.400372 6.477152 3.649373 47 1 0 -2.176685 6.447457 3.604252 48 1 0 -1.274000 7.375101 2.391694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812500 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668731 4.225583 4.795386 0.000000 5 N 5.451281 3.862159 5.505899 2.817569 0.000000 6 N 5.964335 5.162258 6.106689 3.061936 1.347863 7 N 7.638938 5.300546 5.396078 4.410392 2.188717 8 N 2.556078 5.210590 7.473493 2.814928 4.366239 9 N 9.345681 12.642518 13.320327 9.083921 10.160856 10 C 7.241109 5.820623 5.998631 4.000382 2.080186 11 C 6.592643 3.995548 5.046118 3.737459 1.346784 12 C 4.075200 2.993284 5.795370 2.416991 1.447469 13 C 4.023028 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885195 2.438608 3.838770 15 C 3.721636 3.835006 5.633527 2.918728 5.023695 16 C 1.736111 4.167580 7.189662 2.963586 4.262294 17 C 1.717803 6.239789 9.565122 5.029760 5.927400 18 C 2.540271 6.274445 8.847239 4.135902 5.337404 19 C 8.191180 11.527683 12.412873 8.053942 9.164528 20 C 3.985440 7.569797 9.577512 4.821894 6.046011 21 C 4.698978 8.635153 10.919520 6.138337 7.032212 22 C 6.073635 9.869584 11.738886 7.028576 7.942679 23 C 6.757474 10.156294 11.350366 6.832455 7.988717 24 C 6.293042 9.274036 10.067073 5.681470 7.135697 25 C 4.977016 7.951038 9.107969 4.543361 6.112696 26 C 5.237068 2.371049 3.619214 2.352039 2.970234 27 C 6.417510 3.622820 2.345904 2.645219 3.585950 28 C 7.574560 4.074608 1.341414 4.031147 4.587915 29 C 7.795022 3.615845 2.347386 4.941261 5.063949 30 C 6.858615 2.344686 3.605920 4.790697 4.646141 31 C 5.538898 1.354749 4.061480 3.675623 3.636235 32 H 8.038729 6.894545 6.636462 4.725451 3.121263 33 H 6.754559 3.384362 4.815592 4.217460 2.135533 34 H 4.199120 4.773208 5.746701 0.972994 3.152390 35 H 2.829165 2.244250 6.199514 3.356499 4.130040 36 H 2.454819 7.142173 10.642653 6.093898 6.854164 37 H 4.420245 8.619950 11.417854 6.630139 7.275176 38 H 6.774906 10.722395 12.778847 8.048638 8.790023 39 H 7.120351 9.737194 9.938509 5.872179 7.468893 40 H 4.915381 7.350856 8.113792 3.694151 5.616526 41 H 6.586027 4.512588 2.588242 2.256096 3.703536 42 H 8.827705 4.507116 2.584710 5.983616 6.025989 43 H 7.277517 2.555261 4.507296 5.756749 5.379102 44 H 4.107148 2.295192 6.117085 3.357882 2.080396 45 H 3.526769 3.831796 6.739168 2.716427 2.043910 46 H 4.207707 4.675070 5.557524 2.569205 5.122011 47 H 3.480680 4.404616 6.602544 3.911532 5.938932 48 H 4.616639 3.535897 4.887647 3.292836 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445086 6.412485 0.000000 9 N 9.187263 11.286046 7.630625 0.000000 10 C 1.319265 1.359560 5.729202 9.974746 0.000000 11 C 2.202693 1.318435 5.644409 11.343458 2.086656 12 C 2.429664 3.600910 3.344628 10.006642 3.469312 13 C 3.282593 4.356154 2.974256 10.028008 4.252068 14 C 4.606271 5.853760 2.479595 10.053843 5.702868 15 C 5.699470 6.843733 3.168296 10.355985 6.710111 16 C 4.722610 6.413069 1.300666 8.886851 5.981874 17 C 6.062984 8.056239 2.307917 7.753813 7.380588 18 C 5.262722 7.371936 1.381134 6.861522 6.567213 19 C 8.257883 10.411240 6.490062 1.157518 9.128500 20 C 5.646121 7.875302 2.466388 5.387254 6.872031 21 C 6.556764 8.807334 3.730869 4.830888 7.746920 22 C 7.279024 9.533142 4.876364 3.507831 8.363874 23 C 7.197566 9.411535 5.083731 2.596176 8.185824 24 C 6.375741 8.542226 4.250994 3.510536 7.358223 25 C 5.544754 7.731747 2.869669 4.834194 6.657002 26 C 3.988904 4.265094 4.440780 11.390511 4.584015 27 C 4.333705 4.299248 5.228579 11.614012 4.653616 28 C 5.404196 4.840024 6.577386 12.945486 5.479068 29 C 6.098816 5.321215 7.231380 14.002397 6.168838 30 C 5.859220 5.289547 6.687664 13.825564 6.115637 31 C 4.871782 4.781391 5.350087 12.581138 5.372572 32 H 2.098721 2.151035 6.354832 9.693535 1.080432 33 H 3.230820 2.148826 6.125841 12.279252 3.148068 34 H 3.145721 4.894193 2.016427 8.195074 4.254619 35 H 5.106457 6.114424 3.321549 10.946516 6.145306 36 H 6.938824 8.957019 3.349986 7.703601 8.245738 37 H 6.922243 9.127534 4.066652 5.637190 8.139956 38 H 8.110610 10.349066 5.836241 3.483979 9.167646 39 H 6.634249 8.688066 4.894490 3.489082 7.492527 40 H 5.128598 7.204094 2.519694 5.651247 6.210472 41 H 4.122006 4.353678 4.999505 10.842391 4.442600 42 H 7.036579 6.029489 8.306979 15.014302 6.979297 43 H 6.656196 5.979001 7.432210 14.713270 6.893967 44 H 3.259952 3.978604 4.038752 10.910557 4.128326 45 H 2.506879 4.192597 2.724886 9.139356 3.744305 46 H 5.565106 6.844470 2.972863 9.620360 6.558378 47 H 6.612047 7.847640 3.467791 10.532213 7.686544 48 H 6.028863 6.828321 4.173132 11.315539 6.889995 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332633 1.550278 0.000000 14 C 4.757846 2.549513 1.560284 0.000000 15 C 5.823317 3.914571 2.549920 1.534528 0.000000 16 C 5.431435 2.956395 2.519685 1.506435 2.483361 17 C 7.213091 4.762432 4.813725 3.913962 4.678807 18 C 6.666182 4.352938 4.273119 3.670949 4.347264 19 C 10.383229 8.933394 8.947517 8.927209 9.260082 20 C 7.384657 5.330344 5.292963 4.938430 5.479211 21 C 8.371011 6.360006 6.527523 6.144268 6.769315 22 C 9.253992 7.440821 7.598719 7.344161 7.883439 23 C 9.254736 7.635154 7.637334 7.540664 7.923036 24 C 8.372305 6.804335 6.617711 6.603145 6.862518 25 C 7.391547 5.607057 5.360110 5.240017 5.551736 26 C 3.205163 2.505047 1.524031 2.531403 3.009770 27 C 3.568168 3.563119 2.535887 3.625757 3.681609 28 C 4.203039 4.693196 3.806574 4.771996 4.693528 29 C 4.523698 5.048763 4.346820 5.122779 5.147419 30 C 4.237506 4.365209 3.842853 4.415301 4.688991 31 C 3.584157 3.090218 2.554047 3.111838 3.649192 32 H 3.129567 4.454425 5.178357 6.606804 7.553482 33 H 1.081597 2.861585 3.525860 4.817420 5.837183 34 H 4.281815 2.622210 1.931532 2.536924 3.106739 35 H 4.895395 2.768313 2.165949 1.093334 2.160867 36 H 8.138484 5.720381 5.872021 4.950007 5.679390 37 H 8.606653 6.502876 6.806575 6.303115 7.046348 38 H 10.092321 8.299555 8.558227 8.276062 8.865649 39 H 8.626493 7.271456 6.969321 7.084825 7.205678 40 H 6.838591 5.127607 4.648687 4.614745 4.772578 41 H 3.859460 3.810870 2.736483 3.877213 3.825176 42 H 5.346918 6.093337 5.429672 6.175237 6.117881 43 H 4.902194 5.042141 4.687620 5.084947 5.405944 44 H 2.748668 1.091605 2.187455 2.818665 4.240888 45 H 3.314491 1.091668 2.179275 2.761067 4.184079 46 H 5.981075 4.192754 2.765394 2.163005 1.091741 47 H 6.787348 4.713556 3.502545 2.171211 1.092239 48 H 5.787567 4.240500 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229740 0.000000 21 C 4.715819 3.026314 2.502251 3.721979 1.400483 22 C 5.972773 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538796 4.937617 3.764483 2.456426 2.420365 25 C 4.154519 3.757127 2.486619 3.724069 1.399826 26 C 3.861388 6.237275 5.764051 10.336341 6.786024 27 C 4.890334 7.259067 6.597024 10.623131 7.434016 28 C 6.140718 8.543343 7.946923 11.972646 8.815743 29 C 6.575366 8.973373 8.566076 12.990124 9.583934 30 C 5.852805 8.173550 7.947324 12.764365 9.096515 31 C 4.503734 6.807737 6.584549 11.501008 7.754051 32 H 6.771823 7.996001 7.091422 8.940606 7.186770 33 H 5.693871 7.604705 7.196168 11.288404 8.065633 34 H 2.522477 4.278923 3.262421 7.142184 3.856181 35 H 2.120274 4.255643 4.327229 9.806258 5.702959 36 H 3.489926 1.079692 2.208382 6.599956 2.934400 37 H 4.817358 2.737928 2.724185 4.589581 2.159709 38 H 6.862703 5.071775 4.650708 2.671082 3.405947 39 H 6.184730 5.877937 4.636272 2.673106 3.405342 40 H 3.772836 4.023324 2.683260 4.600321 2.149141 41 H 4.929956 7.191078 6.352621 9.895154 7.004760 42 H 7.641058 10.040351 9.644634 14.016547 10.657952 43 H 6.484419 8.709552 8.627264 13.634099 9.850250 44 H 3.351618 5.078128 4.946102 9.820974 6.065580 45 H 2.564228 3.917478 3.498408 8.054285 4.423332 46 H 2.756047 4.794569 4.179193 8.561127 5.074724 47 H 2.696659 4.495606 4.398066 9.428311 5.583285 48 H 3.437403 5.712060 5.401929 10.235704 6.524958 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043174 9.094190 9.062677 7.972164 6.755444 27 C 8.751714 9.673152 9.446125 8.242693 7.147593 28 C 10.133510 11.059491 10.815939 9.594831 8.519463 29 C 10.860046 11.885017 11.770819 10.608537 9.453277 30 C 10.304282 11.426034 11.472660 10.406406 9.166384 31 C 8.939922 10.082326 10.183423 9.165253 7.896509 32 H 7.977251 8.427325 8.140653 7.360243 6.849288 33 H 9.077009 10.046670 10.108068 9.211252 8.148947 34 H 5.175509 6.058443 5.889975 4.774785 3.598485 35 H 6.796187 8.068381 8.396179 7.547218 6.170876 36 H 2.926051 4.245384 5.259628 5.275000 4.279025 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344034 9.150911 8.790032 7.531562 6.537517 42 H 11.939726 12.955292 12.815453 11.634094 10.498738 43 H 11.007183 12.180940 12.313806 11.297199 10.025310 44 H 7.008934 8.169844 8.492938 7.736969 6.502697 45 H 5.355605 6.449353 6.740515 6.029404 4.845710 46 H 6.432138 7.417511 7.287132 6.130125 4.898583 47 H 6.784371 7.936849 8.077435 7.109364 5.797422 48 H 7.829521 8.930544 8.921497 7.809981 6.527742 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555785 5.486452 6.282413 7.062450 7.116625 33 H 3.026001 3.484094 3.852036 3.854819 3.435917 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739866 4.020296 4.968306 5.018288 4.062170 36 H 7.288115 8.332778 9.610361 10.006598 9.160156 37 H 8.325720 9.172554 10.535585 11.145399 10.466074 38 H 10.066723 10.690416 12.076613 12.870386 12.364819 39 H 8.213255 8.302433 9.607594 10.716211 10.653821 40 H 5.948191 6.225122 7.577951 8.564170 8.370317 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734891 3.973915 4.898675 4.949034 4.018680 45 H 3.456499 4.470860 5.687000 6.109058 5.412053 46 H 3.350392 3.701915 4.812315 5.528502 5.299695 47 H 4.010666 4.736854 5.666149 6.000048 5.444443 48 H 2.669734 3.181399 3.947196 4.292488 3.923310 31 32 33 34 35 31 C 0.000000 32 H 6.411559 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.880989 4.865375 0.000000 35 H 2.792150 7.124608 4.746494 3.537608 0.000000 36 H 7.798895 8.815360 8.533869 5.318134 5.198804 37 H 9.084067 8.440425 9.244520 5.702694 6.800878 38 H 11.008040 9.191793 10.887749 7.081069 8.937804 39 H 9.484257 7.399744 9.493876 5.053132 8.091919 40 H 7.155990 6.464083 7.559629 2.810554 5.629109 41 H 3.371464 5.128774 4.055740 3.180203 4.515089 42 H 3.388367 7.825397 4.616152 6.935454 6.025882 43 H 2.133801 7.914576 3.969335 6.558044 4.529361 44 H 2.787696 5.163009 2.714202 3.617900 2.592948 45 H 4.094690 4.590166 3.807015 2.510078 3.091207 46 H 4.293675 7.291114 6.156088 2.657916 3.062330 47 H 4.447388 8.528195 6.766035 3.933998 2.517889 48 H 3.119810 7.773038 5.643900 3.751435 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309952 0.000000 38 H 4.712097 2.466652 0.000000 39 H 6.289131 4.958116 4.298251 0.000000 40 H 4.746986 4.295629 4.958571 2.481845 0.000000 41 H 8.267798 8.877841 10.191194 7.486470 5.567664 42 H 11.068919 12.228535 13.944794 11.703237 9.590483 43 H 9.643821 11.082734 13.086151 11.599291 9.273994 44 H 5.966032 7.004375 8.971574 8.267211 6.075365 45 H 4.825009 5.459957 7.269946 6.604340 4.538159 46 H 5.807179 6.867847 8.445879 6.358160 4.011379 47 H 5.388571 6.974369 8.872157 7.525512 5.128742 48 H 6.710511 8.108404 9.923098 8.076585 5.683639 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466633 5.945757 4.491567 0.000000 45 H 4.550934 7.164021 6.059293 1.779292 0.000000 46 H 3.530791 6.493087 6.136204 4.755741 4.369451 47 H 4.902369 6.922397 6.029077 4.927155 4.844573 48 H 3.520051 5.196618 4.635338 4.446886 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219128037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000015 0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1278 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000004305 -0.000002130 2 9 -0.000001194 -0.000001839 -0.000000567 3 9 0.000001995 0.000004358 0.000001524 4 8 0.000000736 0.000001287 0.000000286 5 7 -0.000002829 0.000001199 0.000001285 6 7 -0.000002870 0.000001703 0.000001896 7 7 -0.000004256 0.000003107 0.000002891 8 7 0.000000792 -0.000001351 -0.000000792 9 7 0.000001234 0.000001562 0.000000421 10 6 -0.000003740 0.000003408 0.000002728 11 6 -0.000003505 0.000002009 0.000002004 12 6 -0.000002087 -0.000000431 0.000000435 13 6 -0.000000015 0.000000022 0.000000055 14 6 0.000000925 -0.000001565 -0.000001056 15 6 0.000002873 -0.000001154 -0.000001446 16 6 0.000000512 -0.000002209 -0.000001370 17 6 0.000000051 -0.000003921 -0.000001953 18 6 0.000000414 -0.000002286 -0.000001148 19 6 0.000001160 0.000000835 0.000000187 20 6 0.000000584 -0.000001440 -0.000000876 21 6 -0.000000176 -0.000002198 -0.000001153 22 6 -0.000000040 -0.000001416 -0.000000680 23 6 0.000000857 0.000000158 -0.000000246 24 6 0.000001647 0.000000900 -0.000000160 25 6 0.000001405 0.000000156 -0.000000376 26 6 0.000000242 0.000000669 0.000000293 27 6 0.000001093 0.000002236 0.000000733 28 6 0.000001118 0.000002843 0.000001049 29 6 0.000000592 0.000001857 0.000000747 30 6 -0.000000175 0.000000266 0.000000185 31 6 -0.000000409 -0.000000245 -0.000000067 32 1 -0.000004081 0.000004179 0.000003330 33 1 -0.000003483 0.000001301 0.000001824 34 1 0.000000687 0.000000846 0.000000225 35 1 0.000000326 -0.000002479 -0.000001317 36 1 -0.000000243 -0.000004886 -0.000002338 37 1 -0.000000868 -0.000003435 -0.000001421 38 1 -0.000000556 -0.000002066 -0.000000818 39 1 0.000002359 0.000002118 0.000000339 40 1 0.000002050 0.000000736 -0.000000266 41 1 0.000001521 0.000003024 0.000001039 42 1 0.000000734 0.000002361 0.000000959 43 1 -0.000000715 -0.000000539 -0.000000030 44 1 -0.000002595 -0.000001278 0.000000188 45 1 -0.000002195 -0.000000844 0.000000318 46 1 0.000003470 -0.000000210 -0.000001173 47 1 0.000003509 -0.000002274 -0.000002204 48 1 0.000003120 -0.000000771 -0.000001356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004886 RMS 0.000001851 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 0.000000075 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= -1.91D-11 DEPred=-5.48D-12 R= 3.49D+00 Trust test= 3.49D+00 RLast= 4.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.22584501D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -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 0.000147 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.793752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963354 7.933971 6.651627 2 9 0 -2.033477 10.791897 2.892949 3 9 0 2.330436 9.570830 -0.073272 4 8 0 1.107540 8.410818 4.416116 5 7 0 1.139992 11.152616 5.064386 6 7 0 2.168772 10.875894 5.890082 7 7 0 2.738510 12.508557 4.434587 8 7 0 -0.478883 7.355809 6.488330 9 7 0 3.707008 4.241706 12.056733 10 6 0 3.100296 11.713517 5.476424 11 6 0 1.500052 12.121413 4.200894 12 6 0 -0.086690 10.387066 5.130337 13 6 0 -0.047046 9.169778 4.171170 14 6 0 -1.327771 8.298330 4.357734 15 6 0 -1.293611 7.068914 3.440049 16 6 0 -1.457887 7.852535 5.790802 17 6 0 -2.195280 7.250112 8.027580 18 6 0 -0.874479 7.014108 7.766718 19 6 0 2.936078 4.714014 11.333933 20 6 0 0.108858 6.431821 8.698280 21 6 0 -0.140712 6.388302 10.075659 22 6 0 0.780882 5.823562 10.943003 23 6 0 1.975855 5.299566 10.436804 24 6 0 2.241277 5.346976 9.064431 25 6 0 1.310559 5.910778 8.204375 26 6 0 0.048639 9.668731 2.734311 27 6 0 1.163739 9.371497 1.952154 28 6 0 1.248240 9.869683 0.660847 29 6 0 0.260981 10.664961 0.101232 30 6 0 -0.856139 10.968332 0.872974 31 6 0 -0.940065 10.468431 2.161399 32 1 0 4.072605 11.757357 5.945494 33 1 0 0.833721 12.504668 3.439993 34 1 0 1.010902 8.011543 5.298134 35 1 0 -2.196965 8.913808 4.110617 36 1 0 -2.752104 7.042066 8.928911 37 1 0 -1.053383 6.815301 10.477742 38 1 0 0.587740 5.792841 12.009300 39 1 0 3.170500 4.941050 8.680823 40 1 0 1.505589 5.945977 7.138825 41 1 0 1.961102 8.762103 2.357478 42 1 0 0.371492 11.034093 -0.911201 43 1 0 -1.661401 11.585888 0.492846 44 1 0 -0.929912 11.037456 4.890393 45 1 0 -0.180534 10.044652 6.162657 46 1 0 -0.400364 6.477142 3.649367 47 1 0 -2.176677 6.447447 3.604243 48 1 0 -1.273989 7.375093 2.391688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812491 0.000000 3 F 8.713655 5.416014 0.000000 4 O 4.668733 4.225584 4.795383 0.000000 5 N 5.451281 3.862145 5.505882 2.817581 0.000000 6 N 5.964359 5.162243 6.106628 3.061926 1.347864 7 N 7.638937 5.300512 5.396069 4.410427 2.188717 8 N 2.556078 5.210588 7.473500 2.814934 4.366247 9 N 9.345680 12.642513 13.320343 9.083930 10.160865 10 C 7.241127 5.820597 5.998576 4.000394 2.080186 11 C 6.592629 3.995518 5.046138 3.737499 1.346784 12 C 4.075192 2.993288 5.795367 2.416992 1.447469 13 C 4.023026 2.865489 4.881449 1.403242 2.477608 14 C 2.840745 2.976827 5.885198 2.438606 3.838771 15 C 3.721639 3.835013 5.633536 2.918722 5.023696 16 C 1.736111 4.167578 7.189666 2.963589 4.262299 17 C 1.717803 6.239780 9.565126 5.029765 5.927402 18 C 2.540270 6.274439 8.847245 4.135908 5.337410 19 C 8.191179 11.527678 12.412888 8.053950 9.164537 20 C 3.985440 7.569791 9.577521 4.821901 6.046018 21 C 4.698978 8.635133 10.919517 6.138333 7.032194 22 C 6.073635 9.869567 11.738886 7.028575 7.942664 23 C 6.757473 10.156289 11.350379 6.832463 7.988726 24 C 6.293040 9.274043 10.067099 5.681489 7.135730 25 C 4.977014 7.951047 9.107995 4.543383 6.112732 26 C 5.237065 2.371049 3.619214 2.352038 2.970222 27 C 6.417509 3.622820 2.345904 2.645216 3.585937 28 C 7.574560 4.074608 1.341414 4.031145 4.587897 29 C 7.795019 3.615845 2.347386 4.941260 5.063929 30 C 6.858610 2.344686 3.605920 4.790696 4.646120 31 C 5.538893 1.354749 4.061480 3.675623 3.636218 32 H 8.038758 6.894518 6.636384 4.725456 3.121263 33 H 6.754527 3.384326 4.815661 4.217511 2.135532 34 H 4.199127 4.773210 5.746699 0.972994 3.152403 35 H 2.829164 2.244251 6.199513 3.356498 4.130038 36 H 2.454820 7.142163 10.642657 6.093903 6.854166 37 H 4.420245 8.619918 11.417839 6.630126 7.275137 38 H 6.774907 10.722369 12.778839 8.048630 8.789995 39 H 7.120349 9.737211 9.938548 5.872208 7.468944 40 H 4.915378 7.350878 8.113832 3.694189 5.616587 41 H 6.586029 4.512588 2.588241 2.256093 3.703529 42 H 8.827702 4.507116 2.584710 5.983614 6.025967 43 H 7.277510 2.555260 4.507296 5.756748 5.379081 44 H 4.107122 2.295199 6.117093 3.357882 2.080394 45 H 3.526776 3.831809 6.739160 2.716423 2.043911 46 H 4.207711 4.675076 5.557536 2.569198 5.122014 47 H 3.480685 4.404622 6.602553 3.911527 5.938934 48 H 4.616642 3.535907 4.887655 3.292828 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445107 6.412510 0.000000 9 N 9.187286 11.286095 7.630625 0.000000 10 C 1.319266 1.359559 5.729231 9.974795 0.000000 11 C 2.202693 1.318435 5.644424 11.343485 2.086656 12 C 2.429665 3.600909 3.344619 10.006626 3.469312 13 C 3.282581 4.356163 2.974256 10.028008 4.252065 14 C 4.606272 5.853765 2.479596 10.053844 5.702872 15 C 5.699461 6.843743 3.168297 10.355991 6.710110 16 C 4.722628 6.413081 1.300666 8.886852 5.981894 17 C 6.063014 8.056247 2.307917 7.753811 7.380617 18 C 5.262749 7.371957 1.381134 6.861521 6.567247 19 C 8.257908 10.411287 6.490062 1.157518 9.128550 20 C 5.646150 7.875333 2.466389 5.387253 6.872071 21 C 6.556771 8.807334 3.730866 4.830889 7.746935 22 C 7.279032 9.533150 4.876361 3.507831 8.363895 23 C 7.197592 9.411578 5.083731 2.596176 8.185872 24 C 6.375788 8.542302 4.250997 3.510536 7.358298 25 C 5.544805 7.731819 2.869674 4.834194 6.657076 26 C 3.988871 4.265086 4.440782 11.390515 4.583988 27 C 4.333657 4.299247 5.228585 11.614022 4.653579 28 C 5.404141 4.840008 6.577391 12.945497 5.479017 29 C 6.098766 5.321181 7.231384 14.002405 6.168782 30 C 5.859181 5.289507 6.687665 13.825566 6.115589 31 C 4.871752 4.781361 5.350087 12.581138 5.372536 32 H 2.098721 2.151035 6.354867 9.693602 1.080432 33 H 3.230820 2.148826 6.125850 12.279273 3.148068 34 H 3.145723 4.894229 2.016435 8.195079 4.254640 35 H 5.106460 6.114416 3.321549 10.946516 6.145304 36 H 6.938857 8.957026 3.349986 7.703598 8.245769 37 H 6.922234 9.127504 4.066645 5.637191 8.139947 38 H 8.110606 10.349055 5.836237 3.483978 9.167650 39 H 6.634310 8.688170 4.894495 3.489082 7.492624 40 H 5.128670 7.204197 2.519702 5.651248 6.210571 41 H 4.121957 4.353695 4.999512 10.842404 4.442571 42 H 7.036525 6.029450 8.306983 15.014310 6.979237 43 H 6.656160 5.978951 7.432210 14.713270 6.893918 44 H 3.259957 3.978595 4.038732 10.910531 4.128324 45 H 2.506891 4.192597 2.724876 9.139328 3.744312 46 H 5.565094 6.844491 2.972866 9.620368 6.558382 47 H 6.612044 7.847649 3.467793 10.532219 7.686547 48 H 6.028845 6.828326 4.173133 11.315545 6.889985 11 12 13 14 15 11 C 0.000000 12 C 2.527760 0.000000 13 C 3.332648 1.550278 0.000000 14 C 4.757851 2.549513 1.560284 0.000000 15 C 5.823331 3.914570 2.549920 1.534528 0.000000 16 C 5.431439 2.956390 2.519685 1.506435 2.483362 17 C 7.213083 4.762420 4.813723 3.913962 4.678811 18 C 6.666188 4.352926 4.273117 3.670949 4.347268 19 C 10.383254 8.933379 8.947516 8.927210 9.260088 20 C 7.384670 5.330330 5.292962 4.938430 5.479215 21 C 8.370993 6.359972 6.527509 6.144264 6.769322 22 C 9.253981 7.440789 7.598708 7.344158 7.883447 23 C 9.254758 7.635139 7.637333 7.540665 7.923041 24 C 8.372358 6.804339 6.617722 6.603150 6.862519 25 C 7.391600 5.607064 5.360123 5.240022 5.551737 26 C 3.205170 2.505046 1.524031 2.531404 3.009775 27 C 3.568190 3.563117 2.535887 3.625759 3.681615 28 C 4.203051 4.693193 3.806573 4.771998 4.693536 29 C 4.523692 5.048762 4.346820 5.122782 5.147428 30 C 4.237486 4.365210 3.842853 4.415303 4.689000 31 C 3.584140 3.090220 2.554047 3.111839 3.649200 32 H 3.129567 4.454427 5.178351 6.606808 7.553478 33 H 1.081597 2.861583 3.525884 4.817424 5.837205 34 H 4.281849 2.622208 1.931531 2.536925 3.106736 35 H 4.895386 2.768316 2.165949 1.093334 2.160867 36 H 8.138472 5.720369 5.872018 4.950008 5.679395 37 H 8.606606 6.502825 6.806550 6.303107 7.046356 38 H 10.092291 8.299512 8.558210 8.276057 8.865658 39 H 8.626573 7.271474 6.969341 7.084833 7.205678 40 H 6.838675 5.127636 4.648715 4.614755 4.772573 41 H 3.859496 3.810866 2.736482 3.877214 3.825180 42 H 5.346909 6.093337 5.429672 6.175239 6.117891 43 H 4.902163 5.042143 4.687621 5.084949 5.405953 44 H 2.748654 1.091606 2.187453 2.818657 4.240884 45 H 3.314486 1.091668 2.179276 2.761075 4.184082 46 H 5.981099 4.192751 2.765393 2.163005 1.091741 47 H 6.787357 4.713556 3.502545 2.171211 1.092239 48 H 5.787580 4.240502 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026317 2.502250 3.721980 1.400482 22 C 5.972771 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538799 4.937613 3.764482 2.456426 2.420365 25 C 4.154522 3.757123 2.486619 3.724069 1.399826 26 C 3.861389 6.237273 5.764051 10.336345 6.786025 27 C 4.890336 7.259069 6.597028 10.623141 7.434022 28 C 6.140721 8.543345 7.946927 11.972656 8.815748 29 C 6.575368 8.973372 8.566077 12.990131 9.583938 30 C 5.852805 8.173545 7.947322 12.764367 9.096514 31 C 4.503734 6.807732 6.584546 11.501008 7.754049 32 H 6.771847 7.996044 7.091467 8.940674 7.186825 33 H 5.693866 7.604680 7.196162 11.288422 8.065635 34 H 2.522484 4.278931 3.262429 7.142189 3.856189 35 H 2.120273 4.255642 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599952 2.934398 37 H 4.817352 2.737934 2.724184 4.589582 2.159709 38 H 6.862700 5.071778 4.650708 2.671082 3.405947 39 H 6.184734 5.877932 4.636272 2.673106 3.405342 40 H 3.772841 4.023318 2.683260 4.600322 2.149140 41 H 4.929960 7.191083 6.352628 9.895168 7.004769 42 H 7.641059 10.040350 9.644636 14.016555 10.657955 43 H 6.484418 8.709546 8.627261 13.634098 9.850247 44 H 3.351599 5.078097 4.946074 9.820947 6.065552 45 H 2.564231 3.917472 3.498395 8.054258 4.423311 46 H 2.756049 4.794575 4.179198 8.561134 5.074730 47 H 2.696659 4.495612 4.398070 9.428318 5.583290 48 H 3.437404 5.712064 5.401932 10.235710 6.524962 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043162 9.094181 9.062680 7.972179 6.755461 27 C 8.751707 9.673148 9.446134 8.242714 7.147615 28 C 10.133503 11.059487 10.815948 9.594854 8.519486 29 C 10.860035 11.885010 11.770825 10.608557 9.453296 30 C 10.304267 11.426022 11.472661 10.406421 9.166399 31 C 8.939906 10.082313 10.183422 9.165265 7.896523 32 H 7.977283 8.427364 8.140718 7.360333 6.849374 33 H 9.076977 10.046648 10.108082 9.211301 8.148993 34 H 5.175506 6.058442 5.889982 4.774801 3.598506 35 H 6.796181 8.068376 8.396179 7.547222 6.170881 36 H 2.926056 4.245387 5.259624 5.274993 4.279018 37 H 1.084880 2.136479 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344031 9.150911 8.790045 7.531587 6.537542 42 H 11.939716 12.955284 12.815460 11.634115 10.498759 43 H 11.007165 12.180925 12.313804 11.297211 10.025323 44 H 7.008883 8.169797 8.492911 7.736962 6.502692 45 H 5.355564 6.449312 6.740489 6.029396 4.845708 46 H 6.432149 7.417522 7.287140 6.130127 4.898584 47 H 6.784385 7.936863 8.077441 7.109361 5.797417 48 H 7.829526 8.930551 8.921502 7.809984 6.527744 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720080 2.392786 1.384552 32 H 5.555750 5.486401 6.282344 7.062380 7.116568 33 H 3.026034 3.484156 3.852094 3.854852 3.435919 34 H 3.200845 3.615027 5.001345 5.883095 5.640079 35 H 2.739865 4.020295 4.968304 5.018287 4.062168 36 H 7.288113 8.332780 9.610362 10.006596 9.160151 37 H 8.325697 9.172536 10.535565 11.145375 10.466047 38 H 10.066706 10.690404 12.076601 12.870370 12.364799 39 H 8.213281 8.302466 9.607628 10.716242 10.653847 40 H 5.948222 6.225159 7.577988 8.564204 8.370347 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734896 3.973921 4.898684 4.949045 4.018691 45 H 3.456500 4.470855 5.686996 6.109058 5.412058 46 H 3.350398 3.701923 4.812326 5.528514 5.299705 47 H 4.010671 4.736860 5.666157 6.000057 5.444452 48 H 2.669739 3.181405 3.947205 4.292500 3.923322 31 32 33 34 35 31 C 0.000000 32 H 6.411518 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.881006 4.865414 0.000000 35 H 2.792149 7.124608 4.746479 3.537611 0.000000 36 H 7.798889 8.815407 8.533837 5.318142 5.198804 37 H 9.084038 8.440434 9.244456 5.702683 6.800867 38 H 11.008019 9.191816 10.887706 7.081063 8.937797 39 H 9.484280 7.399855 9.493953 5.053155 8.091926 40 H 7.156018 6.464190 7.559709 2.810591 5.629119 41 H 3.371464 5.128728 4.055813 3.180201 4.515088 42 H 3.388367 7.825319 4.616182 6.935452 6.025880 43 H 2.133800 7.914518 3.969316 6.558044 4.529360 44 H 2.787705 5.163010 2.714180 3.617894 2.592943 45 H 4.094696 4.590176 3.807005 2.510070 3.091224 46 H 4.293683 7.291112 6.156124 2.657911 3.062330 47 H 4.447395 8.528196 6.766048 3.933996 2.517889 48 H 3.119820 7.773020 5.643928 3.751430 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309968 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289122 4.958116 4.298251 0.000000 40 H 4.746975 4.295629 4.958571 2.481846 0.000000 41 H 8.267803 8.877828 10.191187 7.486506 5.567704 42 H 11.068918 12.228511 13.944778 11.703270 9.590517 43 H 9.643813 11.082704 13.086128 11.599315 9.274021 44 H 5.965999 7.004306 8.971515 8.267218 6.075382 45 H 4.825003 5.459902 7.269895 6.604343 4.538177 46 H 5.807186 6.867859 8.445892 6.358160 4.011373 47 H 5.388579 6.974388 8.872175 7.525503 5.128726 48 H 6.710515 8.108409 9.923105 8.076588 5.683638 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957130 2.531498 0.000000 44 H 4.466637 5.945768 4.491578 0.000000 45 H 4.550925 7.164021 6.059301 1.779292 0.000000 46 H 3.530799 6.493100 6.136214 4.755736 4.369447 47 H 4.902373 6.922407 6.029085 4.927148 4.844579 48 H 3.520054 5.196630 4.635351 4.446888 4.747883 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216891649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000033 0.000002 -0.000006 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1282 695. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000105 -0.000004286 -0.000002070 2 9 -0.000001156 -0.000001877 -0.000000442 3 9 0.000001860 0.000004367 0.000001609 4 8 0.000000765 0.000001327 0.000000655 5 7 -0.000002909 0.000000944 0.000001643 6 7 -0.000003169 0.000002294 0.000002055 7 7 -0.000004086 0.000003396 0.000002915 8 7 0.000000860 -0.000001356 -0.000001033 9 7 0.000001194 0.000001517 0.000000373 10 6 -0.000003736 0.000002985 0.000002589 11 6 -0.000003213 0.000001736 0.000001785 12 6 -0.000001925 -0.000000227 0.000000385 13 6 0.000000099 -0.000000135 -0.000000048 14 6 0.000000761 -0.000001551 -0.000001050 15 6 0.000002896 -0.000001219 -0.000001555 16 6 0.000000741 -0.000002182 -0.000001163 17 6 0.000000024 -0.000003865 -0.000001928 18 6 0.000000441 -0.000002220 -0.000001342 19 6 0.000001124 0.000000978 0.000000147 20 6 0.000000563 -0.000001438 -0.000000947 21 6 -0.000000139 -0.000002239 -0.000000938 22 6 -0.000000161 -0.000001433 -0.000000713 23 6 0.000000940 0.000000063 -0.000000259 24 6 0.000001676 0.000000954 -0.000000133 25 6 0.000001535 0.000000127 -0.000000396 26 6 0.000000137 0.000000657 0.000000224 27 6 0.000000950 0.000002289 0.000000838 28 6 0.000001416 0.000002798 0.000000841 29 6 0.000000512 0.000001868 0.000000812 30 6 -0.000000262 0.000000293 0.000000175 31 6 -0.000000334 -0.000000362 -0.000000033 32 1 -0.000004096 0.000004224 0.000003356 33 1 -0.000003550 0.000001338 0.000001701 34 1 0.000000713 0.000000845 0.000000210 35 1 0.000000295 -0.000002481 -0.000001322 36 1 -0.000000305 -0.000004889 -0.000002323 37 1 -0.000000903 -0.000003486 -0.000001413 38 1 -0.000000599 -0.000002103 -0.000000841 39 1 0.000002362 0.000002162 0.000000322 40 1 0.000002078 0.000000768 -0.000000245 41 1 0.000001513 0.000003046 0.000001017 42 1 0.000000745 0.000002365 0.000000904 43 1 -0.000000725 -0.000000537 -0.000000044 44 1 -0.000002679 -0.000001282 0.000000200 45 1 -0.000002206 -0.000000959 0.000000174 46 1 0.000003415 -0.000000204 -0.000001147 47 1 0.000003519 -0.000002254 -0.000002212 48 1 0.000003123 -0.000000754 -0.000001335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004889 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000073 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= 6.91D-11 DEPred=-3.79D-11 R=-1.82D+00 Trust test=-1.82D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-8.85894079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616926D-03 Quartic linear search produced a step of -0.85807. Iteration 1 RMS(Cart)= 0.00002803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 0.00000 -0.00000 2.53491 R5 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 0.00000 2.54505 R9 2.73532 0.00000 -0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 0.00000 2.92960 R19 2.06284 0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71867 0.00000 -0.00000 0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 -0.00000 0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 -0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 0.00000 0.00000 -0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 0.00000 0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 -0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 -0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 -0.00000 0.00000 1.90657 A17 1.85650 -0.00000 -0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91876 0.00000 -0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00387 D101 -3.10764 -0.00000 -0.00000 0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 -0.00000 0.00000 -0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 -0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 -0.00000 0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D115 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 -0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00162 -0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.106672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963352 7.933986 6.651632 2 9 0 -2.033486 10.791897 2.892941 3 9 0 2.330424 9.570818 -0.073280 4 8 0 1.107535 8.410832 4.416118 5 7 0 1.139990 11.152612 5.064400 6 7 0 2.168737 10.875898 5.890138 7 7 0 2.738550 12.508508 4.434614 8 7 0 -0.478884 7.355812 6.488326 9 7 0 3.707021 4.241713 12.056721 10 6 0 3.100289 11.713493 5.476487 11 6 0 1.500095 12.121376 4.200890 12 6 0 -0.086703 10.387076 5.130329 13 6 0 -0.047054 9.169786 4.171166 14 6 0 -1.327776 8.298333 4.357732 15 6 0 -1.293613 7.068916 3.440049 16 6 0 -1.457890 7.852541 5.790801 17 6 0 -2.195275 7.250129 8.027584 18 6 0 -0.874477 7.014116 7.766716 19 6 0 2.936090 4.714022 11.333923 20 6 0 0.108863 6.431829 8.698276 21 6 0 -0.140716 6.388284 10.075653 22 6 0 0.780880 5.823544 10.942994 23 6 0 1.975865 5.299574 10.436796 24 6 0 2.241295 5.347009 9.064425 25 6 0 1.310574 5.910810 8.204372 26 6 0 0.048630 9.668732 2.734305 27 6 0 1.163729 9.371494 1.952147 28 6 0 1.248229 9.869675 0.660838 29 6 0 0.260970 10.664952 0.101222 30 6 0 -0.856149 10.968327 0.872964 31 6 0 -0.940075 10.468430 2.161391 32 1 0 4.072583 11.757331 5.945588 33 1 0 0.833795 12.504620 3.439956 34 1 0 1.010893 8.011552 5.298134 35 1 0 -2.196971 8.913809 4.110615 36 1 0 -2.752096 7.042090 8.928918 37 1 0 -1.053396 6.815262 10.477736 38 1 0 0.587731 5.792804 12.009290 39 1 0 3.170526 4.941101 8.680817 40 1 0 1.505612 5.946027 7.138823 41 1 0 1.961092 8.762101 2.357474 42 1 0 0.371480 11.034081 -0.911212 43 1 0 -1.661412 11.585881 0.492835 44 1 0 -0.929914 11.037474 4.890372 45 1 0 -0.180567 10.044664 6.162648 46 1 0 -0.400365 6.477146 3.649369 47 1 0 -2.176678 6.447448 3.604242 48 1 0 -1.273990 7.375094 2.391687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812491 0.000000 3 F 8.713652 5.416015 0.000000 4 O 4.668729 4.225584 4.795385 0.000000 5 N 5.451263 3.862163 5.505903 2.817566 0.000000 6 N 5.964315 5.162260 6.106696 3.061933 1.347864 7 N 7.638921 5.300551 5.396082 4.410385 2.188717 8 N 2.556078 5.210592 7.473496 2.814932 4.366235 9 N 9.345680 12.642516 13.320335 9.083925 10.160843 10 C 7.241090 5.820627 5.998638 4.000377 2.080187 11 C 6.592626 3.995553 5.046120 3.737454 1.346784 12 C 4.075184 2.993284 5.795371 2.416991 1.447469 13 C 4.023022 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976828 5.885195 2.438607 3.838770 15 C 3.721645 3.835013 5.633529 2.918726 5.023695 16 C 1.736111 4.167580 7.189663 2.963587 4.262289 17 C 1.717803 6.239781 9.565122 5.029759 5.927379 18 C 2.540270 6.274442 8.847240 4.135904 5.337390 19 C 8.191180 11.527681 12.412879 8.053945 9.164514 20 C 3.985440 7.569794 9.577515 4.821896 6.045996 21 C 4.698977 8.635145 10.919519 6.138336 7.032189 22 C 6.073634 9.869577 11.738886 7.028576 7.942656 23 C 6.757474 10.156292 11.350372 6.832458 7.988703 24 C 6.293042 9.274038 10.067083 5.681477 7.135692 25 C 4.977016 7.951041 9.107979 4.543369 6.112692 26 C 5.237063 2.371049 3.619214 2.352039 2.970237 27 C 6.417506 3.622820 2.345904 2.645218 3.585953 28 C 7.574557 4.074608 1.341414 4.031146 4.587919 29 C 7.795018 3.615845 2.347386 4.941261 5.063954 30 C 6.858610 2.344686 3.605920 4.790696 4.646145 31 C 5.538892 1.354749 4.061481 3.675623 3.636239 32 H 8.038709 6.894549 6.636470 4.725446 3.121263 33 H 6.754545 3.384368 4.815591 4.217455 2.135532 34 H 4.199119 4.773209 5.746700 0.972994 3.152389 35 H 2.829163 2.244253 6.199512 3.356499 4.130042 36 H 2.454819 7.142162 10.642653 6.093897 6.854139 37 H 4.420243 8.619938 11.417849 6.630135 7.275146 38 H 6.774905 10.722385 12.778845 8.048635 8.789996 39 H 7.120352 9.737200 9.938524 5.872190 7.468896 40 H 4.915381 7.350864 8.113807 3.694165 5.616533 41 H 6.586025 4.512588 2.588241 2.256095 3.703539 42 H 8.827701 4.507116 2.584710 5.983616 6.025994 43 H 7.277511 2.555261 4.507296 5.756749 5.379106 44 H 4.107134 2.295193 6.117085 3.357882 2.080395 45 H 3.526749 3.831795 6.739169 2.716428 2.043910 46 H 4.207715 4.675077 5.557530 2.569204 5.122010 47 H 3.480694 4.404621 6.602544 3.911531 5.938932 48 H 4.616647 3.535906 4.887645 3.292831 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445080 6.412480 0.000000 9 N 9.187244 11.286024 7.630625 0.000000 10 C 1.319266 1.359559 5.729196 9.974723 0.000000 11 C 2.202693 1.318435 5.644406 11.343442 2.086656 12 C 2.429664 3.600909 3.344626 10.006635 3.469312 13 C 3.282593 4.356152 2.974258 10.028009 4.252067 14 C 4.606269 5.853759 2.479595 10.053844 5.702866 15 C 5.699466 6.843731 3.168293 10.355986 6.710107 16 C 4.722603 6.413063 1.300666 8.886852 5.981867 17 C 6.062959 8.056216 2.307917 7.753813 7.380563 18 C 5.262704 7.371920 1.381134 6.861522 6.567195 19 C 8.257864 10.411219 6.490062 1.157518 9.128478 20 C 5.646102 7.875284 2.466389 5.387254 6.872011 21 C 6.556735 8.807305 3.730869 4.830888 7.746889 22 C 7.278995 9.533112 4.876364 3.507831 8.363842 23 C 7.197547 9.411514 5.083731 2.596176 8.185802 24 C 6.375733 8.542218 4.250994 3.510536 7.358213 25 C 5.544747 7.731740 2.869670 4.834195 6.656994 26 C 3.988908 4.265096 4.440782 11.390513 4.584019 27 C 4.333710 4.299251 5.228582 11.614017 4.653621 28 C 5.404202 4.840029 6.577388 12.945492 5.479074 29 C 6.098822 5.321221 7.231382 14.002401 6.168844 30 C 5.859225 5.289553 6.687666 13.825566 6.115643 31 C 4.871786 4.781395 5.350089 12.581139 5.372576 32 H 2.098721 2.151035 6.354824 9.693508 1.080432 33 H 3.230820 2.148826 6.125839 12.279238 3.148068 34 H 3.145719 4.894188 2.016430 8.195077 4.254615 35 H 5.106457 6.114426 3.321549 10.946516 6.145307 36 H 6.938794 8.956991 3.349986 7.703601 8.245708 37 H 6.922207 9.127498 4.066652 5.637190 8.139917 38 H 8.110576 10.349030 5.836241 3.483978 9.167607 39 H 6.634250 8.688065 4.894490 3.489083 7.492526 40 H 5.128604 7.204099 2.519695 5.651248 6.210477 41 H 4.122011 4.353679 4.999507 10.842397 4.442603 42 H 7.036585 6.029495 8.306982 15.014306 6.979305 43 H 6.656200 5.979008 7.432212 14.713271 6.893973 44 H 3.259951 3.978604 4.038753 10.910550 4.128325 45 H 2.506879 4.192598 2.724882 9.139348 3.744305 46 H 5.565101 6.844467 2.972859 9.620361 6.558374 47 H 6.612044 7.847639 3.467790 10.532217 7.686541 48 H 6.028860 6.828321 4.173130 11.315539 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332632 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823318 3.914571 2.549920 1.534528 0.000000 16 C 5.431431 2.956391 2.519685 1.506435 2.483362 17 C 7.213071 4.762415 4.813720 3.913962 4.678814 18 C 6.666168 4.352928 4.273116 3.670949 4.347267 19 C 10.383213 8.933386 8.947517 8.927209 9.260084 20 C 7.384643 5.330336 5.292962 4.938430 5.479213 21 C 8.370987 6.359991 6.527518 6.144266 6.769318 22 C 9.253967 7.440807 7.598715 7.344160 7.883442 23 C 9.254720 7.635146 7.637333 7.540664 7.923037 24 C 8.372299 6.804335 6.617715 6.603146 6.862517 25 C 7.391543 5.607056 5.360115 5.240018 5.551736 26 C 3.205165 2.505048 1.524031 2.531403 3.009773 27 C 3.568170 3.563120 2.535887 3.625757 3.681609 28 C 4.203042 4.693197 3.806573 4.771996 4.693530 29 C 4.523702 5.048763 4.346820 5.122781 5.147424 30 C 4.237511 4.365209 3.842853 4.415304 4.688998 31 C 3.584161 3.090219 2.554047 3.111840 3.649198 32 H 3.129568 4.454426 5.178356 6.606802 7.553477 33 H 1.081597 2.861585 3.525859 4.817421 5.837186 34 H 4.281812 2.622211 1.931532 2.536922 3.106733 35 H 4.895399 2.768314 2.165949 1.093334 2.160867 36 H 8.138459 5.720361 5.872014 4.950007 5.679399 37 H 8.606622 6.502854 6.806566 6.303113 7.046353 38 H 10.092290 8.299536 8.558221 8.276060 8.865653 39 H 8.626495 7.271461 6.969329 7.084828 7.205677 40 H 6.838597 5.127615 4.648697 4.614748 4.772575 41 H 3.859460 3.810871 2.736482 3.877211 3.825173 42 H 5.346922 6.093338 5.429672 6.175238 6.117887 43 H 4.902199 5.042142 4.687621 5.084950 5.405952 44 H 2.748667 1.091605 2.187455 2.818668 4.240892 45 H 3.314491 1.091668 2.179274 2.761064 4.184075 46 H 5.981074 4.192753 2.765395 2.163005 1.091741 47 H 6.787349 4.713555 3.502545 2.171211 1.092239 48 H 5.787569 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026313 2.502250 3.721979 1.400483 22 C 5.972773 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937617 3.764483 2.456426 2.420365 25 C 4.154520 3.757127 2.486619 3.724069 1.399826 26 C 3.861388 6.237271 5.764050 10.336343 6.786024 27 C 4.890334 7.259065 6.597024 10.623136 7.434018 28 C 6.140719 8.543341 7.946924 11.972650 8.815745 29 C 6.575367 8.973370 8.566076 12.990127 9.583935 30 C 5.852805 8.173545 7.947322 12.764366 9.096514 31 C 4.503735 6.807731 6.584547 11.501008 7.754050 32 H 6.771815 7.995976 7.091403 8.940580 7.186748 33 H 5.693868 7.604687 7.196157 11.288390 8.065621 34 H 2.522478 4.278922 3.262422 7.142187 3.856184 35 H 2.120273 4.255641 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817357 2.737927 2.724185 4.589581 2.159709 38 H 6.862702 5.071775 4.650708 2.671082 3.405947 39 H 6.184731 5.877937 4.636272 2.673106 3.405342 40 H 3.772837 4.023324 2.683260 4.600322 2.149140 41 H 4.929957 7.191077 6.352622 9.895160 7.004763 42 H 7.641058 10.040349 9.644634 14.016550 10.657953 43 H 6.484420 8.709547 8.627262 13.634099 9.850249 44 H 3.351617 5.078112 4.946094 9.820966 6.065572 45 H 2.564220 3.917456 3.498394 8.054276 4.423320 46 H 2.756047 4.794577 4.179195 8.561127 5.074725 47 H 2.696661 4.495619 4.398072 9.428315 5.583290 48 H 3.437404 5.712067 5.401931 10.235705 6.524960 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043169 9.094187 9.062678 7.972170 6.755450 27 C 8.751711 9.673151 9.446129 8.242701 7.147601 28 C 10.133508 11.059490 10.815943 9.594840 8.519472 29 C 10.860042 11.885015 11.770822 10.608545 9.453284 30 C 10.304276 11.426030 11.472660 10.406412 9.166390 31 C 8.939916 10.082321 10.183423 9.165258 7.896514 32 H 7.977217 8.427289 8.140627 7.360230 6.849278 33 H 9.076987 10.046649 10.108055 9.211249 8.148945 34 H 5.175508 6.058443 5.889978 4.774791 3.598492 35 H 6.796185 8.068379 8.396179 7.547219 6.170877 36 H 2.926050 4.245384 5.259627 5.275000 4.279025 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344033 9.150912 8.790038 7.531571 6.537527 42 H 11.939722 12.955289 12.815456 11.634102 10.498746 43 H 11.007176 12.180934 12.313805 11.297204 10.025315 44 H 7.008919 8.169830 8.492931 7.736969 6.502697 45 H 5.355586 6.449337 6.740506 6.029402 4.845708 46 H 6.432141 7.417514 7.287133 6.130123 4.898581 47 H 6.784379 7.936857 8.077439 7.109364 5.797422 48 H 7.829523 8.930546 8.921497 7.809980 6.527741 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555788 5.486457 6.282420 7.062457 7.116631 33 H 3.026002 3.484094 3.852036 3.854822 3.435921 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020294 4.968304 5.018288 4.062170 36 H 7.288110 8.332775 9.610358 10.006594 9.160150 37 H 8.325712 9.172548 10.535578 11.145390 10.466064 38 H 10.066717 10.690412 12.076609 12.870380 12.364812 39 H 8.213265 8.302446 9.607607 10.716223 10.653831 40 H 5.948202 6.225136 7.577965 8.564183 8.370329 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734891 3.973915 4.898675 4.949034 4.018679 45 H 3.456499 4.470862 5.687001 6.109059 5.412053 46 H 3.350397 3.701919 4.812321 5.528511 5.299704 47 H 4.010668 4.736854 5.666150 6.000052 5.444448 48 H 2.669735 3.181397 3.947197 4.292494 3.923319 31 32 33 34 35 31 C 0.000000 32 H 6.411564 0.000000 33 H 2.987877 4.162497 0.000000 34 H 4.436404 4.880984 4.865372 0.000000 35 H 2.792151 7.124609 4.746498 3.537607 0.000000 36 H 7.798888 8.815328 8.533847 5.318133 5.198802 37 H 9.084056 8.440383 9.244492 5.702691 6.800875 38 H 11.008032 9.191749 10.887722 7.081068 8.937802 39 H 9.484266 7.399741 9.493879 5.053140 8.091921 40 H 7.156001 6.464086 7.559636 2.810566 5.629112 41 H 3.371465 5.128778 4.055738 3.180202 4.515087 42 H 3.388367 7.825405 4.616155 6.935453 6.025881 43 H 2.133801 7.914582 3.969340 6.558044 4.529362 44 H 2.787696 5.163009 2.714202 3.617901 2.592953 45 H 4.094690 4.590167 3.807015 2.510081 3.091206 46 H 4.293683 7.291107 6.156090 2.657908 3.062331 47 H 4.447393 8.528190 6.766038 3.933993 2.517888 48 H 3.119818 7.773034 5.643905 3.751427 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309951 0.000000 38 H 4.712096 2.466652 0.000000 39 H 6.289131 4.958116 4.298251 0.000000 40 H 4.746986 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877837 10.191192 7.486484 5.567678 42 H 11.068915 12.228526 13.944788 11.703251 9.590496 43 H 9.643813 11.082723 13.086142 11.599300 9.274004 44 H 5.966012 7.004353 8.971555 8.267215 6.075373 45 H 4.824983 5.459932 7.269925 6.604343 4.538165 46 H 5.807189 6.867851 8.445882 6.358157 4.011375 47 H 5.388588 6.974380 8.872166 7.525509 5.128737 48 H 6.710520 8.108407 9.923100 8.076583 5.683636 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466633 5.945756 4.491566 0.000000 45 H 4.550936 7.164021 6.059293 1.779292 0.000000 46 H 3.530792 6.493096 6.136214 4.755744 4.369446 47 H 4.902366 6.922401 6.029083 4.927158 4.844570 48 H 3.520045 5.196624 4.635349 4.446891 4.747875 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722980 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1223750954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000020 0.000008 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000029 0.000000 0.000004 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1431 181. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000086 -0.000004238 -0.000002115 2 9 -0.000001181 -0.000001842 -0.000000495 3 9 0.000001916 0.000004358 0.000001570 4 8 0.000000660 0.000001234 0.000000342 5 7 -0.000002802 0.000001109 0.000001273 6 7 -0.000002947 0.000001756 0.000001884 7 7 -0.000004334 0.000003265 0.000002841 8 7 0.000000818 -0.000001190 -0.000000688 9 7 0.000001244 0.000001540 0.000000407 10 6 -0.000003761 0.000003256 0.000002657 11 6 -0.000003334 0.000002031 0.000002050 12 6 -0.000002049 -0.000000294 0.000000536 13 6 0.000000120 -0.000000135 0.000000078 14 6 0.000000827 -0.000001537 -0.000001159 15 6 0.000002871 -0.000001194 -0.000001479 16 6 0.000000609 -0.000002249 -0.000001305 17 6 0.000000062 -0.000004062 -0.000002015 18 6 0.000000496 -0.000002230 -0.000001245 19 6 0.000001168 0.000000860 0.000000222 20 6 0.000000578 -0.000001450 -0.000000953 21 6 -0.000000127 -0.000002171 -0.000001113 22 6 -0.000000147 -0.000001436 -0.000000668 23 6 0.000000883 0.000000136 -0.000000296 24 6 0.000001665 0.000000966 -0.000000212 25 6 0.000001369 0.000000119 -0.000000357 26 6 0.000000286 0.000000675 0.000000320 27 6 0.000001038 0.000002287 0.000000773 28 6 0.000001264 0.000002812 0.000000971 29 6 0.000000563 0.000001847 0.000000769 30 6 -0.000000217 0.000000298 0.000000151 31 6 -0.000000377 -0.000000323 -0.000000044 32 1 -0.000004075 0.000004197 0.000003352 33 1 -0.000003488 0.000001274 0.000001819 34 1 0.000000712 0.000000891 0.000000269 35 1 0.000000296 -0.000002463 -0.000001357 36 1 -0.000000287 -0.000004936 -0.000002355 37 1 -0.000000882 -0.000003479 -0.000001407 38 1 -0.000000573 -0.000002108 -0.000000819 39 1 0.000002381 0.000002151 0.000000346 40 1 0.000002077 0.000000765 -0.000000228 41 1 0.000001508 0.000003035 0.000001033 42 1 0.000000735 0.000002363 0.000000936 43 1 -0.000000723 -0.000000531 -0.000000031 44 1 -0.000002681 -0.000001351 0.000000159 45 1 -0.000002154 -0.000000762 0.000000294 46 1 0.000003452 -0.000000205 -0.000001170 47 1 0.000003512 -0.000002274 -0.000002204 48 1 0.000003115 -0.000000766 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004936 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000062 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= -3.73D-11 DEPred=-2.11D-11 R= 1.77D+00 Trust test= 1.77D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-9.45851633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616925D-03 Quartic linear search produced a step of -0.19721. Iteration 1 RMS(Cart)= 0.00001501 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 -0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 -0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 -0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 -0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 -0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 -0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 -0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 -0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 -0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 -0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10638 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 -0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 -0.00000 0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 -0.00000 0.00000 0.00000 1.93007 A19 1.91875 -0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 -0.00000 0.00000 1.91530 A22 1.93096 0.00000 -0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 -0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 -0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 -0.00000 0.00000 0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 -0.00000 -0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 -0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 -0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 -0.00000 0.00000 1.90103 A37 1.89784 0.00000 -0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 -0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 0.00000 -0.00000 0.00000 0.00000 1.98745 A40 2.13259 -0.00000 -0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 0.00000 -0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 -0.00000 -0.00000 0.00000 -0.00000 2.24517 A45 1.99403 0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 -0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 -0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 -0.00000 0.00000 0.00000 2.09050 A50 2.08108 0.00000 0.00000 -0.00000 0.00000 2.08108 A51 2.10563 0.00000 -0.00000 0.00000 0.00000 2.10563 A52 2.09693 0.00000 -0.00000 0.00000 0.00000 2.09693 A53 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 -0.00000 -0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 0.00000 -0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 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2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 -0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 0.00000 0.00000 0.00000 0.00000 2.12511 A80 2.07961 0.00000 -0.00000 0.00000 0.00000 2.07961 A81 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 0.00000 -0.00000 0.00000 0.00000 2.05467 A83 2.14873 -0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14339 0.00000 -0.00000 0.00000 0.00000 3.14339 D1 -0.00089 -0.00000 -0.00000 -0.00000 -0.00000 -0.00089 D2 3.12151 -0.00000 -0.00000 -0.00001 -0.00001 3.12150 D3 0.00742 0.00000 0.00000 0.00000 0.00000 0.00743 D4 -3.11003 0.00000 0.00000 0.00000 0.00000 -3.11002 D5 1.18027 0.00000 -0.00000 -0.00000 -0.00001 1.18027 D6 -0.94345 -0.00000 -0.00000 -0.00001 -0.00001 -0.94345 D7 -3.03978 0.00000 -0.00000 -0.00000 -0.00001 -3.03979 D8 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D9 3.08009 0.00000 0.00000 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-0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 -0.00000 -0.00000 0.00037 D121 3.13042 0.00000 -0.00000 0.00000 0.00000 3.13042 D122 0.00162 0.00000 -0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 -0.00000 0.00000 -0.00000 -3.13904 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 0.000015 0.000004 NO Predicted change in Energy=-2.474441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963358 7.933964 6.651624 2 9 0 -2.033479 10.791907 2.892952 3 9 0 2.330414 9.570811 -0.073288 4 8 0 1.107537 8.410825 4.416114 5 7 0 1.140001 11.152610 5.064394 6 7 0 2.168759 10.875890 5.890117 7 7 0 2.738550 12.508516 4.434601 8 7 0 -0.478882 7.355819 6.488330 9 7 0 3.707017 4.241725 12.056734 10 6 0 3.100304 11.713491 5.476461 11 6 0 1.500093 12.121382 4.200889 12 6 0 -0.086691 10.387073 5.130333 13 6 0 -0.047049 9.169784 4.171167 14 6 0 -1.327775 8.298337 4.357735 15 6 0 -1.293619 7.068922 3.440048 16 6 0 -1.457889 7.852540 5.790802 17 6 0 -2.195282 7.250105 8.027576 18 6 0 -0.874479 7.014110 7.766716 19 6 0 2.936086 4.714032 11.333933 20 6 0 0.108860 6.431827 8.698279 21 6 0 -0.140728 6.388271 10.075653 22 6 0 0.780868 5.823535 10.942998 23 6 0 1.975862 5.299580 10.436804 24 6 0 2.241301 5.347027 9.064435 25 6 0 1.310580 5.910824 8.204379 26 6 0 0.048632 9.668733 2.734308 27 6 0 1.163727 9.371491 1.952145 28 6 0 1.248224 9.869673 0.660836 29 6 0 0.260965 10.664954 0.101224 30 6 0 -0.856149 10.968333 0.872971 31 6 0 -0.940071 10.468436 2.161398 32 1 0 4.072604 11.757327 5.945550 33 1 0 0.833782 12.504632 3.439967 34 1 0 1.010898 8.011550 5.298133 35 1 0 -2.196968 8.913817 4.110620 36 1 0 -2.752108 7.042053 8.928904 37 1 0 -1.053415 6.815236 10.477733 38 1 0 0.587711 5.792784 12.009291 39 1 0 3.170539 4.941132 8.680830 40 1 0 1.505625 5.946050 7.138832 41 1 0 1.961088 8.762094 2.357467 42 1 0 0.371473 11.034082 -0.911211 43 1 0 -1.661411 11.585891 0.492846 44 1 0 -0.929905 11.037471 4.890384 45 1 0 -0.180546 10.044659 6.162652 46 1 0 -0.400374 6.477146 3.649366 47 1 0 -2.176688 6.447458 3.604241 48 1 0 -1.273996 7.375102 2.391687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812497 0.000000 3 F 8.713652 5.416015 0.000000 4 O 4.668735 4.225583 4.795386 0.000000 5 N 5.451287 3.862154 5.505901 2.817571 0.000000 6 N 5.964348 5.162252 6.106681 3.061931 1.347864 7 N 7.638944 5.300536 5.396086 4.410398 2.188717 8 N 2.556079 5.210587 7.473497 2.814932 4.366234 9 N 9.345681 12.642510 13.320346 9.083929 10.160843 10 C 7.241120 5.820614 5.998626 4.000382 2.080186 11 C 6.592645 3.995539 5.046130 3.737467 1.346784 12 C 4.075204 2.993283 5.795373 2.416991 1.447469 13 C 4.023030 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976827 5.885193 2.438607 3.838770 15 C 3.721632 3.835013 5.633524 2.918726 5.023695 16 C 1.736111 4.167579 7.189662 2.963589 4.262295 17 C 1.717803 6.239784 9.565124 5.029766 5.927403 18 C 2.540271 6.274440 8.847244 4.135908 5.337401 19 C 8.191180 11.527675 12.412890 8.053949 9.164515 20 C 3.985440 7.569790 9.577520 4.821900 6.046004 21 C 4.698976 8.635143 10.919528 6.138344 7.032205 22 C 6.073634 9.869574 11.738898 7.028584 7.942670 23 C 6.757474 10.156287 11.350381 6.832462 7.988705 24 C 6.293042 9.274031 10.067088 5.681476 7.135684 25 C 4.977016 7.951035 9.107982 4.543367 6.112685 26 C 5.237068 2.371049 3.619214 2.352039 2.970232 27 C 6.417509 3.622820 2.345904 2.645219 3.585951 28 C 7.574558 4.074608 1.341414 4.031147 4.587915 29 C 7.795018 3.615845 2.347386 4.941261 5.063948 30 C 6.858612 2.344687 3.605920 4.790697 4.646138 31 C 5.538896 1.354749 4.061480 3.675623 3.636231 32 H 8.038744 6.894536 6.636451 4.725449 3.121263 33 H 6.754555 3.384352 4.815617 4.217471 2.135532 34 H 4.199127 4.773208 5.746701 0.972994 3.152390 35 H 2.829164 2.244252 6.199509 3.356499 4.130041 36 H 2.454819 7.142167 10.642655 6.093905 6.854169 37 H 4.420242 8.619938 11.417860 6.630146 7.275172 38 H 6.774905 10.722383 12.778858 8.048645 8.790014 39 H 7.120352 9.737192 9.938527 5.872185 7.468880 40 H 4.915382 7.350856 8.113806 3.694156 5.616515 41 H 6.586027 4.512588 2.588241 2.256096 3.703540 42 H 8.827701 4.507116 2.584710 5.983616 6.025988 43 H 7.277513 2.555261 4.507296 5.756749 5.379098 44 H 4.107147 2.295193 6.117091 3.357882 2.080395 45 H 3.526778 3.831797 6.739168 2.716425 2.043910 46 H 4.207702 4.675077 5.557528 2.569205 5.122013 47 H 3.480675 4.404620 6.602539 3.911532 5.938933 48 H 4.616637 3.535907 4.887639 3.292830 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445083 6.412485 0.000000 9 N 9.187250 11.286039 7.630626 0.000000 10 C 1.319266 1.359560 5.729202 9.974738 0.000000 11 C 2.202693 1.318435 5.644407 11.343448 2.086656 12 C 2.429664 3.600910 3.344619 10.006626 3.469312 13 C 3.282589 4.356155 2.974255 10.028008 4.252066 14 C 4.606270 5.853761 2.479596 10.053846 5.702868 15 C 5.699466 6.843735 3.168301 10.355997 6.710109 16 C 4.722614 6.413072 1.300666 8.886852 5.981878 17 C 6.062995 8.056244 2.307917 7.753812 7.380599 18 C 5.262725 7.371938 1.381134 6.861522 6.567218 19 C 8.257871 10.411234 6.490063 1.157518 9.128493 20 C 5.646119 7.875301 2.466389 5.387254 6.872032 21 C 6.556765 8.807333 3.730869 4.830889 7.746924 22 C 7.279021 9.533138 4.876364 3.507831 8.363875 23 C 7.197556 9.411530 5.083732 2.596176 8.185819 24 C 6.375726 8.542221 4.250995 3.510537 7.358214 25 C 5.544742 7.731744 2.869670 4.834195 6.656996 26 C 3.988897 4.265093 4.440780 11.390515 4.584009 27 C 4.333697 4.299253 5.228583 11.614023 4.653611 28 C 5.404187 4.840028 6.577389 12.945499 5.479061 29 C 6.098807 5.321212 7.231382 14.002406 6.168828 30 C 5.859212 5.289539 6.687664 13.825567 6.115627 31 C 4.871775 4.781384 5.350086 12.581138 5.372563 32 H 2.098720 2.151035 6.354833 9.693529 1.080432 33 H 3.230820 2.148826 6.125837 12.279242 3.148068 34 H 3.145717 4.894198 2.016432 8.195079 4.254619 35 H 5.106458 6.114423 3.321548 10.946516 6.145306 36 H 6.938838 8.957026 3.349986 7.703600 8.245752 37 H 6.922250 9.127534 4.066651 5.637191 8.139963 38 H 8.110609 10.349063 5.836241 3.483979 9.167648 39 H 6.634230 8.688060 4.894491 3.489083 7.492514 40 H 5.128583 7.204091 2.519696 5.651248 6.210464 41 H 4.121999 4.353689 4.999509 10.842406 4.442598 42 H 7.036570 6.029486 8.306981 15.014312 6.979288 43 H 6.656188 5.978990 7.432209 14.713270 6.893956 44 H 3.259953 3.978602 4.038740 10.910536 4.128325 45 H 2.506882 4.192598 2.724873 9.139332 3.744307 46 H 5.565102 6.844476 2.972868 9.620375 6.558378 47 H 6.612046 7.847642 3.467799 10.532230 7.686543 48 H 6.028855 6.828321 4.173136 11.315550 6.889989 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332636 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823321 3.914571 2.549921 1.534528 0.000000 16 C 5.431436 2.956393 2.519686 1.506435 2.483362 17 C 7.213091 4.762431 4.813726 3.913961 4.678806 18 C 6.666179 4.352931 4.273119 3.670949 4.347268 19 C 10.383220 8.933378 8.947516 8.927211 9.260094 20 C 7.384652 5.330333 5.292963 4.938431 5.479217 21 C 8.371004 6.359995 6.527522 6.144267 6.769320 22 C 9.253983 7.440808 7.598718 7.344161 7.883447 23 C 9.254728 7.635139 7.637333 7.540666 7.923046 24 C 8.372297 6.804320 6.617710 6.603148 6.862529 25 C 7.391541 5.607043 5.360110 5.240020 5.551747 26 C 3.205166 2.505047 1.524031 2.531402 3.009772 27 C 3.568178 3.563121 2.535887 3.625755 3.681607 28 C 4.203048 4.693198 3.806574 4.771994 4.693527 29 C 4.523701 5.048764 4.346820 5.122778 5.147420 30 C 4.237503 4.365210 3.842853 4.415302 4.688995 31 C 3.584153 3.090219 2.554047 3.111838 3.649197 32 H 3.129567 4.454426 5.178354 6.606804 7.553478 33 H 1.081597 2.861584 3.525866 4.817421 5.837190 34 H 4.281820 2.622208 1.931531 2.536925 3.106739 35 H 4.895394 2.768315 2.165949 1.093334 2.160867 36 H 8.138485 5.720381 5.872022 4.950007 5.679388 37 H 8.606647 6.502866 6.806573 6.303114 7.046351 38 H 10.092311 8.299541 8.558226 8.276062 8.865656 39 H 8.626487 7.271442 6.969321 7.084830 7.205692 40 H 6.838587 5.127595 4.648688 4.614749 4.772590 41 H 3.859474 3.810872 2.736482 3.877210 3.825171 42 H 5.346921 6.093339 5.429672 6.175235 6.117883 43 H 4.902187 5.042142 4.687621 5.084948 5.405950 44 H 2.748664 1.091605 2.187456 2.818665 4.240890 45 H 3.314490 1.091668 2.179274 2.761068 4.184078 46 H 5.981083 4.192754 2.765396 2.163005 1.091741 47 H 6.787350 4.713556 3.502545 2.171211 1.092239 48 H 5.787570 4.240501 2.809419 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738447 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229741 0.000000 21 C 4.715819 3.026313 2.502250 3.721980 1.400483 22 C 5.972773 4.403664 3.774442 2.455360 2.420822 23 C 6.316137 5.196861 4.265375 1.438659 2.791084 24 C 5.538798 4.937616 3.764483 2.456427 2.420365 25 C 4.154520 3.757127 2.486619 3.724069 1.399826 26 C 3.861388 6.237275 5.764052 10.336345 6.786025 27 C 4.890334 7.259069 6.597027 10.623142 7.434022 28 C 6.140718 8.543344 7.946926 11.972658 8.815748 29 C 6.575365 8.973372 8.566076 12.990131 9.583937 30 C 5.852804 8.173547 7.947322 12.764367 9.096514 31 C 4.503734 6.807734 6.584547 11.501007 7.754049 32 H 6.771828 7.996016 7.091430 8.940601 7.186774 33 H 5.693868 7.604699 7.196162 11.288394 8.065625 34 H 2.522482 4.278931 3.262428 7.142189 3.856188 35 H 2.120273 4.255641 4.327228 9.806258 5.702958 36 H 3.489925 1.079692 2.208382 6.599954 2.934399 37 H 4.817356 2.737927 2.724185 4.589582 2.159709 38 H 6.862702 5.071774 4.650708 2.671083 3.405948 39 H 6.184732 5.877936 4.636272 2.673106 3.405342 40 H 3.772838 4.023324 2.683261 4.600322 2.149141 41 H 4.929957 7.191082 6.352627 9.895169 7.004769 42 H 7.641057 10.040350 9.644635 14.016556 10.657955 43 H 6.484418 8.709548 8.627261 13.634098 9.850247 44 H 3.351612 5.078120 4.946089 9.820952 6.065563 45 H 2.564227 3.917478 3.498398 8.054262 4.423315 46 H 2.756047 4.794568 4.179196 8.561140 5.074731 47 H 2.696660 4.495606 4.398072 9.428328 5.583296 48 H 3.437404 5.712060 5.401932 10.235715 6.524964 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043174 9.094191 9.062680 7.972168 6.755448 27 C 8.751719 9.673159 9.446135 8.242703 7.147602 28 C 10.133515 11.059499 10.815949 9.594843 8.519473 29 C 10.860047 11.885020 11.770825 10.608545 9.453284 30 C 10.304278 11.426032 11.472661 10.406410 9.166387 31 C 8.939918 10.082323 10.183422 9.165254 7.896510 32 H 7.977260 8.427330 8.140650 7.360235 6.849283 33 H 9.076997 10.046658 10.108059 9.211247 8.148942 34 H 5.175517 6.058451 5.889981 4.774788 3.598489 35 H 6.796185 8.068379 8.396179 7.547219 6.170877 36 H 2.926050 4.245383 5.259626 5.274999 4.279024 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344043 9.150923 8.790046 7.531575 6.537529 42 H 11.939727 12.955295 12.815460 11.634103 10.498746 43 H 11.007176 12.180934 12.313804 11.297200 10.025311 44 H 7.008914 8.169823 8.492918 7.736951 6.502680 45 H 5.355589 6.449334 6.740493 6.029381 4.845688 46 H 6.432144 7.417520 7.287144 6.130138 4.898595 47 H 6.784380 7.936861 8.077450 7.109380 5.797437 48 H 7.829525 8.930551 8.921506 7.809992 6.527751 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555776 5.486443 6.282401 7.062437 7.116612 33 H 3.026010 3.484114 3.852057 3.854833 3.435920 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739864 4.020293 4.968301 5.018284 4.062167 36 H 7.288115 8.332780 9.610361 10.006596 9.160153 37 H 8.325719 9.172558 10.535587 11.145397 10.466068 38 H 10.066723 10.690422 12.076620 12.870387 12.364815 39 H 8.213261 8.302445 9.607608 10.716222 10.653828 40 H 5.948196 6.225132 7.577962 8.564180 8.370324 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973919 4.898681 4.949040 4.018684 45 H 3.456499 4.470860 5.687001 6.109059 5.412054 46 H 3.350397 3.701919 4.812320 5.528509 5.299703 47 H 4.010667 4.736851 5.666146 6.000046 5.444444 48 H 2.669734 3.181393 3.947192 4.292489 3.923316 31 32 33 34 35 31 C 0.000000 32 H 6.411549 0.000000 33 H 2.987874 4.162497 0.000000 34 H 4.436404 4.880987 4.865382 0.000000 35 H 2.792149 7.124609 4.746491 3.537609 0.000000 36 H 7.798892 8.815379 8.533863 5.318143 5.198802 37 H 9.084060 8.440439 9.244506 5.702702 6.800874 38 H 11.008035 9.191801 10.887735 7.081077 8.937801 39 H 9.484261 7.399730 9.493873 5.053134 8.091921 40 H 7.155995 6.464073 7.559628 2.810555 5.629113 41 H 3.371464 5.128768 4.055763 3.180203 4.515086 42 H 3.388367 7.825383 4.616166 6.935453 6.025877 43 H 2.133801 7.914563 3.969332 6.558044 4.529359 44 H 2.787699 5.163009 2.714196 3.617897 2.592950 45 H 4.094691 4.590169 3.807012 2.510073 3.091212 46 H 4.293683 7.291111 6.156100 2.657916 3.062331 47 H 4.447390 8.528193 6.766038 3.934000 2.517888 48 H 3.119816 7.773028 5.643908 3.751431 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309951 0.000000 38 H 4.712095 2.466652 0.000000 39 H 6.289130 4.958116 4.298251 0.000000 40 H 4.746985 4.295629 4.958571 2.481846 0.000000 41 H 8.267802 8.877849 10.191206 7.486484 5.567675 42 H 11.068917 12.228533 13.944796 11.703250 9.590494 43 H 9.643816 11.082725 13.086144 11.599296 9.274000 44 H 5.966024 7.004355 8.971552 8.267193 6.075352 45 H 4.825010 5.459945 7.269928 6.604316 4.538138 46 H 5.807176 6.867850 8.445887 6.358176 4.011393 47 H 5.388570 6.974374 8.872168 7.525531 5.128759 48 H 6.710510 8.108406 9.923104 8.076598 5.683650 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945763 4.491571 0.000000 45 H 4.550934 7.164022 6.059295 1.779292 0.000000 46 H 3.530792 6.493094 6.136213 4.755743 4.369448 47 H 4.902364 6.922395 6.029079 4.927155 4.844574 48 H 3.520041 5.196618 4.635346 4.446890 4.747877 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218684836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000005 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3380 665. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3116 1498. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000120 -0.000004385 -0.000002144 2 9 -0.000001157 -0.000001826 -0.000000575 3 9 0.000002023 0.000004370 0.000001501 4 8 0.000000669 0.000001122 0.000000487 5 7 -0.000002845 0.000000863 0.000001396 6 7 -0.000003044 0.000002191 0.000001756 7 7 -0.000003760 0.000003088 0.000002771 8 7 0.000000676 -0.000001316 -0.000001109 9 7 0.000001161 0.000001592 0.000000330 10 6 -0.000003744 0.000003257 0.000002932 11 6 -0.000003862 0.000001857 0.000002218 12 6 -0.000001905 -0.000000442 0.000000469 13 6 -0.000000151 0.000000210 0.000000049 14 6 0.000000934 -0.000001500 -0.000001033 15 6 0.000002878 -0.000001158 -0.000001405 16 6 0.000000624 -0.000002234 -0.000001255 17 6 -0.000000091 -0.000003838 -0.000001862 18 6 0.000000426 -0.000002276 -0.000001242 19 6 0.000000998 0.000000956 0.000000051 20 6 0.000000602 -0.000001473 -0.000000856 21 6 -0.000000099 -0.000002231 -0.000001005 22 6 0.000000173 -0.000001546 -0.000000821 23 6 0.000000923 0.000000107 -0.000000205 24 6 0.000001600 0.000000901 0.000000164 25 6 0.000001507 0.000000071 -0.000000382 26 6 0.000000266 0.000000639 0.000000214 27 6 0.000001050 0.000002242 0.000000828 28 6 0.000001121 0.000002814 0.000001086 29 6 0.000000615 0.000001897 0.000000680 30 6 -0.000000236 0.000000231 0.000000269 31 6 -0.000000402 -0.000000333 -0.000000017 32 1 -0.000004066 0.000004247 0.000003336 33 1 -0.000003518 0.000001352 0.000001611 34 1 0.000000736 0.000000902 0.000000177 35 1 0.000000353 -0.000002476 -0.000001353 36 1 -0.000000255 -0.000004861 -0.000002301 37 1 -0.000000901 -0.000003425 -0.000001429 38 1 -0.000000569 -0.000002073 -0.000000890 39 1 0.000002299 0.000002172 0.000000345 40 1 0.000002044 0.000000780 -0.000000299 41 1 0.000001524 0.000003061 0.000001025 42 1 0.000000735 0.000002366 0.000000934 43 1 -0.000000731 -0.000000541 -0.000000044 44 1 -0.000002652 -0.000001322 0.000000101 45 1 -0.000002159 -0.000000768 0.000000251 46 1 0.000003453 -0.000000193 -0.000001194 47 1 0.000003508 -0.000002290 -0.000002202 48 1 0.000003128 -0.000000782 -0.000001356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004861 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000067 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -1.23D-11 DEPred=-2.47D-11 R= 4.96D-01 Trust test= 4.96D-01 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-7.07035470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.334629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963348 7.933999 6.651640 2 9 0 -2.033485 10.791890 2.892934 3 9 0 2.330437 9.570815 -0.073270 4 8 0 1.107538 8.410837 4.416127 5 7 0 1.139984 11.152626 5.064392 6 7 0 2.168739 10.875919 5.890123 7 7 0 2.738531 12.508535 4.434598 8 7 0 -0.478883 7.355814 6.488330 9 7 0 3.707014 4.241681 12.056711 10 6 0 3.100282 11.713521 5.476467 11 6 0 1.500076 12.121395 4.200882 12 6 0 -0.086704 10.387083 5.130328 13 6 0 -0.047052 9.169789 4.171170 14 6 0 -1.327773 8.298336 4.357738 15 6 0 -1.293608 7.068917 3.440058 16 6 0 -1.457888 7.852547 5.790807 17 6 0 -2.195273 7.250137 8.027590 18 6 0 -0.874476 7.014119 7.766721 19 6 0 2.936084 4.713996 11.333916 20 6 0 0.108862 6.431825 8.698279 21 6 0 -0.140711 6.388286 10.075656 22 6 0 0.780883 5.823538 10.942995 23 6 0 1.975861 5.299555 10.436792 24 6 0 2.241285 5.346985 9.064420 25 6 0 1.310566 5.910794 8.204370 26 6 0 0.048635 9.668730 2.734308 27 6 0 1.163737 9.371493 1.952155 28 6 0 1.248239 9.869670 0.660844 29 6 0 0.260978 10.664941 0.101222 30 6 0 -0.856144 10.968315 0.872960 31 6 0 -0.940071 10.468423 2.161388 32 1 0 4.072578 11.757366 5.945562 33 1 0 0.833769 12.504635 3.439952 34 1 0 1.010895 8.011560 5.298144 35 1 0 -2.196969 8.913811 4.110617 36 1 0 -2.752095 7.042100 8.928925 37 1 0 -1.053385 6.815273 10.477743 38 1 0 0.587738 5.792801 12.009291 39 1 0 3.170511 4.941069 8.680809 40 1 0 1.505600 5.946007 7.138821 41 1 0 1.961101 8.762106 2.357486 42 1 0 0.371490 11.034066 -0.911214 43 1 0 -1.661408 11.585865 0.492826 44 1 0 -0.929920 11.037475 4.890370 45 1 0 -0.180563 10.044676 6.162649 46 1 0 -0.400359 6.477149 3.649380 47 1 0 -2.176672 6.447447 3.604253 48 1 0 -1.273986 7.375091 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812490 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668726 4.225583 4.795385 0.000000 5 N 5.451262 3.862158 5.505895 2.817572 0.000000 6 N 5.964321 5.162256 6.106677 3.061934 1.347864 7 N 7.638919 5.300541 5.396074 4.410398 2.188717 8 N 2.556078 5.210593 7.473494 2.814930 4.366248 9 N 9.345681 12.642523 13.320326 9.083924 10.160873 10 C 7.241093 5.820619 5.998619 4.000384 2.080187 11 C 6.592622 3.995543 5.046120 3.737467 1.346784 12 C 4.075181 2.993285 5.795369 2.416991 1.447469 13 C 4.023021 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438607 3.838770 15 C 3.721647 3.835009 5.633531 2.918726 5.023695 16 C 1.736111 4.167579 7.189663 2.963586 4.262293 17 C 1.717803 6.239782 9.565121 5.029756 5.927386 18 C 2.540270 6.274445 8.847239 4.135902 5.337403 19 C 8.191180 11.527688 12.412872 8.053944 9.164544 20 C 3.985440 7.569798 9.577512 4.821894 6.046016 21 C 4.698978 8.635150 10.919514 6.138331 7.032204 22 C 6.073635 9.869583 11.738880 7.028572 7.942676 23 C 6.757474 10.156298 11.350366 6.832457 7.988731 24 C 6.293041 9.274044 10.067079 5.681479 7.135724 25 C 4.977015 7.951046 9.107976 4.543371 6.112722 26 C 5.237062 2.371049 3.619214 2.352039 2.970232 27 C 6.417506 3.622820 2.345904 2.645218 3.585947 28 C 7.574558 4.074608 1.341414 4.031146 4.587911 29 C 7.795018 3.615845 2.347386 4.941261 5.063946 30 C 6.858609 2.344686 3.605920 4.790696 4.646138 31 C 5.538891 1.354749 4.061480 3.675623 3.636233 32 H 8.038716 6.894541 6.636445 4.725452 3.121263 33 H 6.754536 3.384357 4.815604 4.217470 2.135533 34 H 4.199116 4.773209 5.746700 0.972994 3.152397 35 H 2.829164 2.244250 6.199514 3.356499 4.130041 36 H 2.454820 7.142164 10.642652 6.093894 6.854146 37 H 4.420246 8.619942 11.417843 6.630128 7.275154 38 H 6.774907 10.722391 12.778837 8.048630 8.790013 39 H 7.120350 9.737206 9.938520 5.872194 7.468933 40 H 4.915379 7.350868 8.113806 3.694171 5.616566 41 H 6.586025 4.512588 2.588242 2.256095 3.703534 42 H 8.827702 4.507116 2.584710 5.983616 6.025985 43 H 7.277511 2.555261 4.507296 5.756748 5.379099 44 H 4.107124 2.295194 6.117086 3.357882 2.080395 45 H 3.526750 3.831799 6.739166 2.716426 2.043910 46 H 4.207718 4.675072 5.557530 2.569202 5.122012 47 H 3.480698 4.404618 6.602548 3.911530 5.938933 48 H 4.616649 3.535901 4.887650 3.292833 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445098 6.412496 0.000000 9 N 9.187285 11.286074 7.630624 0.000000 10 C 1.319266 1.359559 5.729215 9.974775 0.000000 11 C 2.202693 1.318435 5.644419 11.343479 2.086656 12 C 2.429665 3.600910 3.344633 10.006650 3.469312 13 C 3.282591 4.356155 2.974259 10.028012 4.252068 14 C 4.606271 5.853760 2.479594 10.053842 5.702869 15 C 5.699467 6.843734 3.168288 10.355974 6.710110 16 C 4.722612 6.413069 1.300666 8.886851 5.981876 17 C 6.062974 8.056225 2.307917 7.753813 7.380578 18 C 5.262725 7.371938 1.381134 6.861522 6.567217 19 C 8.257905 10.411266 6.490062 1.157518 9.128528 20 C 5.646132 7.875312 2.466388 5.387254 6.872044 21 C 6.556760 8.807328 3.730868 4.830888 7.746916 22 C 7.279025 9.533142 4.876363 3.507831 8.363877 23 C 7.197585 9.411557 5.083731 2.596176 8.185848 24 C 6.375777 8.542266 4.250994 3.510536 7.358265 25 C 5.544787 7.731782 2.869670 4.834194 6.657040 26 C 3.988899 4.265093 4.440781 11.390514 4.584011 27 C 4.333696 4.299247 5.228581 11.614013 4.653609 28 C 5.404185 4.840020 6.577387 12.945487 5.479058 29 C 6.098807 5.321208 7.231382 14.002399 6.168827 30 C 5.859213 5.289540 6.687666 13.825567 6.115629 31 C 4.871777 4.781386 5.350089 12.581142 5.372566 32 H 2.098721 2.151035 6.354846 9.693571 1.080432 33 H 3.230820 2.148826 6.125849 12.279271 3.148068 34 H 3.145727 4.894204 2.016429 8.195076 4.254628 35 H 5.106458 6.114423 3.321550 10.946517 6.145306 36 H 6.938810 8.957000 3.349986 7.703602 8.245723 37 H 6.922224 9.127511 4.066651 5.637191 8.139935 38 H 8.110602 10.349056 5.836240 3.483979 9.167638 39 H 6.634299 8.688122 4.894490 3.489082 7.492587 40 H 5.128648 7.204146 2.519695 5.651248 6.210528 41 H 4.121995 4.353679 4.999506 10.842390 4.442593 42 H 7.036568 6.029481 8.306981 15.014303 6.979285 43 H 6.656190 5.978992 7.432211 14.713274 6.893958 44 H 3.259953 3.978602 4.038755 10.910565 4.128326 45 H 2.506881 4.192597 2.724893 9.139364 3.744307 46 H 5.565103 6.844473 2.972854 9.620346 6.558378 47 H 6.612046 7.847641 3.467783 10.532199 7.686544 48 H 6.028859 6.828322 4.173126 11.315527 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332636 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823320 3.914570 2.549920 1.534528 0.000000 16 C 5.431434 2.956392 2.519684 1.506435 2.483361 17 C 7.213075 4.762418 4.813719 3.913962 4.678813 18 C 6.666181 4.352935 4.273117 3.670948 4.347262 19 C 10.383248 8.933402 8.947520 8.927207 9.260072 20 C 7.384664 5.330346 5.292964 4.938429 5.479205 21 C 8.371003 6.359998 6.527518 6.144266 6.769312 22 C 9.253990 7.440816 7.598716 7.344159 7.883435 23 C 9.254752 7.635161 7.637336 7.540662 7.923027 24 C 8.372336 6.804352 6.617720 6.603144 6.862504 25 C 7.391576 5.607073 5.360119 5.240017 5.551724 26 C 3.205165 2.505047 1.524031 2.531403 3.009772 27 C 3.568172 3.563119 2.535887 3.625758 3.681611 28 C 4.203041 4.693195 3.806573 4.771996 4.693531 29 C 4.523697 5.048762 4.346820 5.122780 5.147423 30 C 4.237503 4.365209 3.842853 4.415302 4.688995 31 C 3.584155 3.090219 2.554047 3.111838 3.649195 32 H 3.129568 4.454426 5.178356 6.606805 7.553480 33 H 1.081597 2.861585 3.525865 4.817421 5.837188 34 H 4.281825 2.622213 1.931532 2.536922 3.106733 35 H 4.895394 2.768314 2.165949 1.093334 2.160867 36 H 8.138463 5.720363 5.872014 4.950008 5.679398 37 H 8.606630 6.502857 6.806564 6.303113 7.046350 38 H 10.092309 8.299544 8.558221 8.276059 8.865646 39 H 8.626539 7.271481 6.969335 7.084825 7.205662 40 H 6.838635 5.127634 4.648704 4.614746 4.772560 41 H 3.859466 3.810868 2.736482 3.877213 3.825178 42 H 5.346916 6.093337 5.429671 6.175238 6.117886 43 H 4.902189 5.042142 4.687620 5.084948 5.405948 44 H 2.748664 1.091606 2.187454 2.818664 4.240888 45 H 3.314489 1.091668 2.179275 2.761068 4.184078 46 H 5.981080 4.192753 2.765394 2.163005 1.091741 47 H 6.787350 4.713555 3.502545 2.171211 1.092239 48 H 5.787571 4.240501 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610191 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229740 0.000000 21 C 4.715819 3.026315 2.502251 3.721979 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538796 4.937616 3.764482 2.456426 2.420365 25 C 4.154519 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237271 5.764050 10.336344 6.786024 27 C 4.890334 7.259065 6.597023 10.623132 7.434016 28 C 6.140719 8.543341 7.946923 11.972646 8.815742 29 C 6.575366 8.973371 8.566075 12.990126 9.583935 30 C 5.852805 8.173545 7.947323 12.764368 9.096515 31 C 4.503734 6.807732 6.584548 11.501011 7.754051 32 H 6.771825 7.995994 7.091429 8.940640 7.186786 33 H 5.693868 7.604687 7.196165 11.288421 8.065638 34 H 2.522477 4.278920 3.262420 7.142186 3.856182 35 H 2.120274 4.255643 4.327229 9.806259 5.702960 36 H 3.489926 1.079692 2.208382 6.599956 2.934400 37 H 4.817357 2.737930 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184730 5.877936 4.636272 2.673106 3.405342 40 H 3.772836 4.023322 2.683260 4.600322 2.149140 41 H 4.929957 7.191077 6.352620 9.895154 7.004759 42 H 7.641058 10.040349 9.644634 14.016548 10.657952 43 H 6.484418 8.709547 8.627263 13.634102 9.850250 44 H 3.351612 5.078110 4.946096 9.820980 6.065579 45 H 2.564226 3.917462 3.498405 8.054293 4.423333 46 H 2.756047 4.794576 4.179190 8.561113 5.074716 47 H 2.696659 4.495617 4.398065 9.428298 5.583279 48 H 3.437404 5.712066 5.401927 10.235693 6.524953 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094186 9.062679 7.972171 6.755452 27 C 8.751708 9.673147 9.446126 8.242700 7.147601 28 C 10.133504 11.059486 10.815940 9.594838 8.519470 29 C 10.860041 11.885013 11.770820 10.608544 9.453284 30 C 10.304277 11.426031 11.472662 10.406413 9.166391 31 C 8.939918 10.082323 10.183426 9.165260 7.896517 32 H 7.977250 8.427331 8.140682 7.360292 6.849331 33 H 9.076999 10.046666 10.108082 9.211281 8.148973 34 H 5.175504 6.058439 5.889977 4.774794 3.598495 35 H 6.796188 8.068381 8.396180 7.547219 6.170877 36 H 2.926053 4.245386 5.259628 5.274999 4.279024 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083824 41 H 8.344027 9.150905 8.790032 7.531568 6.537525 42 H 11.939721 12.955287 12.815454 11.634101 10.498745 43 H 11.007178 12.180937 12.313808 11.297206 10.025316 44 H 7.008923 8.169838 8.492943 7.736984 6.502710 45 H 5.355595 6.449348 6.740522 6.029421 4.845727 46 H 6.432133 7.417504 7.287120 6.130108 4.898567 47 H 6.784371 7.936846 8.077424 7.109345 5.797405 48 H 7.829518 8.930539 8.921487 7.809968 6.527730 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555779 5.486442 6.282399 7.062436 7.116615 33 H 3.026008 3.484106 3.852047 3.854826 3.435918 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020296 4.968305 5.018288 4.062169 36 H 7.288110 8.332775 9.610358 10.006595 9.160151 37 H 8.325710 9.172543 10.535574 11.145389 10.466065 38 H 10.066716 10.690407 12.076604 12.870378 12.364813 39 H 8.213268 8.302445 9.607605 10.716222 10.653833 40 H 5.948205 6.225137 7.577965 8.564183 8.370330 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734892 3.973915 4.898677 4.949036 4.018682 45 H 3.456499 4.470859 5.686999 6.109058 5.412054 46 H 3.350394 3.701918 4.812320 5.528508 5.299699 47 H 4.010668 4.736857 5.666152 6.000052 5.444447 48 H 2.669736 3.181401 3.947200 4.292493 3.923315 31 32 33 34 35 31 C 0.000000 32 H 6.411552 0.000000 33 H 2.987875 4.162497 0.000000 34 H 4.436404 4.880996 4.865386 0.000000 35 H 2.792150 7.124609 4.746491 3.537608 0.000000 36 H 7.798889 8.815347 8.533846 5.318130 5.198804 37 H 9.084057 8.440406 9.244495 5.702683 6.800878 38 H 11.008034 9.191787 10.887737 7.081062 8.937804 39 H 9.484270 7.399812 9.493918 5.053145 8.091920 40 H 7.156003 6.464143 7.559668 2.810575 5.629111 41 H 3.371465 5.128764 4.055754 3.180202 4.515089 42 H 3.388367 7.825381 4.616158 6.935453 6.025881 43 H 2.133800 7.914566 3.969332 6.558044 4.529361 44 H 2.787699 5.163009 2.714198 3.617901 2.592948 45 H 4.094692 4.590169 3.807013 2.510080 3.091211 46 H 4.293678 7.291112 6.156096 2.657908 3.062331 47 H 4.447391 8.528194 6.766038 3.933992 2.517889 48 H 3.119814 7.773034 5.643908 3.751428 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309957 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289130 4.958116 4.298250 0.000000 40 H 4.746983 4.295629 4.958571 2.481846 0.000000 41 H 8.267796 8.877830 10.191185 7.486482 5.567680 42 H 11.068916 12.228525 13.944786 11.703249 9.590495 43 H 9.643815 11.082725 13.086146 11.599303 9.274005 44 H 5.966010 7.004354 8.971562 8.267233 6.075388 45 H 4.824989 5.459935 7.269934 6.604364 4.538187 46 H 5.807188 6.867846 8.445874 6.358139 4.011357 47 H 5.388586 6.974377 8.872158 7.525487 5.128716 48 H 6.710519 8.108405 9.923095 8.076569 5.683624 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466633 5.945759 4.491570 0.000000 45 H 4.550932 7.164020 6.059295 1.779292 0.000000 46 H 3.530795 6.493093 6.136208 4.755740 4.369448 47 H 4.902371 6.922402 6.029080 4.927154 4.844574 48 H 3.520052 5.196624 4.635344 4.446888 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722978 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219493608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000011 0.000010 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1699. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1699. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3023 2457. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000218 -0.000004235 -0.000002063 2 9 -0.000001184 -0.000001875 -0.000000517 3 9 0.000001889 0.000004345 0.000001582 4 8 0.000000779 0.000001366 0.000000312 5 7 -0.000002782 0.000001211 0.000001290 6 7 -0.000002938 0.000001752 0.000002112 7 7 -0.000004442 0.000003233 0.000002871 8 7 0.000000962 -0.000001311 -0.000000547 9 7 0.000001321 0.000001508 0.000000518 10 6 -0.000003848 0.000003236 0.000002602 11 6 -0.000003137 0.000002026 0.000001788 12 6 -0.000002088 -0.000000278 0.000000531 13 6 0.000000208 -0.000000236 0.000000069 14 6 0.000000797 -0.000001561 -0.000001142 15 6 0.000002885 -0.000001213 -0.000001540 16 6 0.000000576 -0.000002231 -0.000001276 17 6 0.000000137 -0.000004064 -0.000002035 18 6 0.000000439 -0.000002192 -0.000001317 19 6 0.000000857 0.000001040 -0.000000117 20 6 0.000000527 -0.000001408 -0.000000905 21 6 -0.000000215 -0.000002218 -0.000001063 22 6 -0.000000066 -0.000001472 -0.000000665 23 6 0.000001053 0.000000051 -0.000000146 24 6 0.000001723 0.000000943 -0.000000096 25 6 0.000001486 0.000000160 -0.000000404 26 6 0.000000243 0.000000720 0.000000300 27 6 0.000001076 0.000002265 0.000000709 28 6 0.000001312 0.000002825 0.000000926 29 6 0.000000508 0.000001831 0.000000829 30 6 -0.000000179 0.000000313 0.000000126 31 6 -0.000000432 -0.000000176 -0.000000078 32 1 -0.000004109 0.000004167 0.000003337 33 1 -0.000003498 0.000001255 0.000001833 34 1 0.000000656 0.000000838 0.000000255 35 1 0.000000301 -0.000002474 -0.000001304 36 1 -0.000000271 -0.000004908 -0.000002353 37 1 -0.000000892 -0.000003510 -0.000001436 38 1 -0.000000618 -0.000002111 -0.000000842 39 1 0.000002354 0.000002192 0.000000316 40 1 0.000002074 0.000000770 -0.000000223 41 1 0.000001501 0.000002998 0.000001036 42 1 0.000000739 0.000002359 0.000000935 43 1 -0.000000700 -0.000000534 -0.000000027 44 1 -0.000002636 -0.000001285 0.000000200 45 1 -0.000002226 -0.000000911 0.000000318 46 1 0.000003456 -0.000000208 -0.000001142 47 1 0.000003516 -0.000002246 -0.000002202 48 1 0.000003103 -0.000000747 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004908 RMS 0.000001856 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 0.000000089 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= -8.19D-12 DEPred=-1.33D-11 R= 6.13D-01 Trust test= 6.13D-01 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.52922536D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00829 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 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-0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.143809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963370 7.933931 6.651615 2 9 0 -2.033470 10.791919 2.892964 3 9 0 2.330407 9.570803 -0.073291 4 8 0 1.107534 8.410812 4.416111 5 7 0 1.140014 11.152602 5.064389 6 7 0 2.168780 10.875877 5.890100 7 7 0 2.738557 12.508512 4.434589 8 7 0 -0.478883 7.355826 6.488334 9 7 0 3.707023 4.241755 12.056745 10 6 0 3.100320 11.713481 5.476441 11 6 0 1.500098 12.121380 4.200886 12 6 0 -0.086679 10.387068 5.130337 13 6 0 -0.047048 9.169780 4.171169 14 6 0 -1.327779 8.298342 4.357737 15 6 0 -1.293637 7.068931 3.440044 16 6 0 -1.457893 7.852538 5.790803 17 6 0 -2.195293 7.250070 8.027565 18 6 0 -0.874485 7.014101 7.766714 19 6 0 2.936090 4.714056 11.333942 20 6 0 0.108857 6.431826 8.698280 21 6 0 -0.140741 6.388255 10.075652 22 6 0 0.780857 5.823526 10.942999 23 6 0 1.975864 5.299595 10.436810 24 6 0 2.241313 5.347057 9.064444 25 6 0 1.310589 5.910846 8.204385 26 6 0 0.048634 9.668732 2.734310 27 6 0 1.163725 9.371485 1.952144 28 6 0 1.248221 9.869670 0.660836 29 6 0 0.260966 10.664959 0.101229 30 6 0 -0.856144 10.968343 0.872980 31 6 0 -0.940066 10.468443 2.161406 32 1 0 4.072625 11.757313 5.945521 33 1 0 0.833780 12.504634 3.439973 34 1 0 1.010898 8.011543 5.298133 35 1 0 -2.196969 8.913830 4.110629 36 1 0 -2.752122 7.042002 8.928888 37 1 0 -1.053438 6.815202 10.477728 38 1 0 0.587692 5.792764 12.009291 39 1 0 3.170560 4.941180 8.680843 40 1 0 1.505642 5.946083 7.138840 41 1 0 1.961083 8.762082 2.357463 42 1 0 0.371474 11.034089 -0.911205 43 1 0 -1.661403 11.585907 0.492858 44 1 0 -0.929893 11.037468 4.890395 45 1 0 -0.180527 10.044652 6.162656 46 1 0 -0.400394 6.477150 3.649352 47 1 0 -2.176708 6.447471 3.604240 48 1 0 -1.274021 7.375117 2.391684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812512 0.000000 3 F 8.713655 5.416015 0.000000 4 O 4.668742 4.225583 4.795386 0.000000 5 N 5.451320 3.862147 5.505895 2.817575 0.000000 6 N 5.964387 5.162245 6.106666 3.061932 1.347863 7 N 7.638977 5.300523 5.396082 4.410411 2.188717 8 N 2.556079 5.210582 7.473497 2.814929 4.366229 9 N 9.345680 12.642499 13.320345 9.083924 10.160826 10 C 7.241158 5.820604 5.998613 4.000389 2.080186 11 C 6.592674 3.995526 5.046132 3.737478 1.346785 12 C 4.075232 2.993282 5.795372 2.416992 1.447469 13 C 4.023042 2.865487 4.881450 1.403242 2.477608 14 C 2.840744 2.976825 5.885193 2.438608 3.838771 15 C 3.721615 3.835008 5.633523 2.918729 5.023696 16 C 1.736112 4.167579 7.189662 2.963589 4.262302 17 C 1.717803 6.239792 9.565126 5.029771 5.927431 18 C 2.540271 6.274440 8.847245 4.135909 5.337411 19 C 8.191179 11.527665 12.412889 8.053944 9.164501 20 C 3.985440 7.569786 9.577521 4.821899 6.046005 21 C 4.698976 8.635142 10.919534 6.138349 7.032218 22 C 6.073633 9.869571 11.738902 7.028587 7.942676 23 C 6.757474 10.156278 11.350381 6.832458 7.988695 24 C 6.293043 9.274020 10.067083 5.681465 7.135661 25 C 4.977017 7.951025 9.107977 4.543356 6.112666 26 C 5.237077 2.371049 3.619214 2.352039 2.970226 27 C 6.417515 3.622820 2.345904 2.645219 3.585945 28 C 7.574564 4.074608 1.341414 4.031147 4.587908 29 C 7.795025 3.615845 2.347386 4.941261 5.063939 30 C 6.858621 2.344687 3.605920 4.790697 4.646128 31 C 5.538907 1.354749 4.061480 3.675624 3.636223 32 H 8.038784 6.894526 6.636433 4.725455 3.121262 33 H 6.754577 3.384336 4.815629 4.217483 2.135532 34 H 4.199136 4.773207 5.746703 0.972994 3.152389 35 H 2.829166 2.244250 6.199511 3.356499 4.130037 36 H 2.454819 7.142179 10.642658 6.093911 6.854204 37 H 4.420242 8.619941 11.417870 6.630156 7.275198 38 H 6.774904 10.722381 12.778866 8.048651 8.790028 39 H 7.120353 9.737177 9.938517 5.872168 7.468843 40 H 4.915384 7.350844 8.113795 3.694135 5.616482 41 H 6.586031 4.512588 2.588242 2.256096 3.703537 42 H 8.827707 4.507116 2.584710 5.983616 6.025979 43 H 7.277523 2.555261 4.507296 5.756749 5.379088 44 H 4.107172 2.295192 6.117094 3.357882 2.080395 45 H 3.526817 3.831800 6.739166 2.716423 2.043911 46 H 4.207688 4.675071 5.557521 2.569206 5.122015 47 H 3.480645 4.404617 6.602539 3.911533 5.938934 48 H 4.616620 3.535899 4.887642 3.292837 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445082 6.412485 0.000000 9 N 9.187234 11.286029 7.630626 0.000000 10 C 1.319266 1.359560 5.729204 9.974727 0.000000 11 C 2.202693 1.318434 5.644403 11.343435 2.086656 12 C 2.429664 3.600910 3.344608 10.006606 3.469311 13 C 3.282588 4.356159 2.974250 10.028000 4.252067 14 C 4.606273 5.853762 2.479597 10.053848 5.702871 15 C 5.699469 6.843739 3.168313 10.356016 6.710113 16 C 4.722625 6.413080 1.300666 8.886852 5.981890 17 C 6.063033 8.056275 2.307917 7.753811 7.380636 18 C 5.262742 7.371953 1.381134 6.861521 6.567237 19 C 8.257858 10.411227 6.490063 1.157518 9.128486 20 C 5.646126 7.875309 2.466389 5.387253 6.872043 21 C 6.556789 8.807355 3.730869 4.830888 7.746951 22 C 7.279036 9.533154 4.876364 3.507831 8.363894 23 C 7.197549 9.411527 5.083732 2.596176 8.185817 24 C 6.375701 8.542204 4.250995 3.510536 7.358193 25 C 5.544722 7.731730 2.869671 4.834194 6.656980 26 C 3.988888 4.265089 4.440777 11.390508 4.584001 27 C 4.333685 4.299252 5.228581 11.614020 4.653602 28 C 5.404173 4.840021 6.577388 12.945496 5.479047 29 C 6.098792 5.321199 7.231379 14.002401 6.168811 30 C 5.859199 5.289524 6.687661 13.825559 6.115610 31 C 4.871764 4.781372 5.350082 12.581130 5.372550 32 H 2.098720 2.151035 6.354837 9.693520 1.080432 33 H 3.230820 2.148826 6.125831 12.279229 3.148068 34 H 3.145715 4.894205 2.016430 8.195074 4.254623 35 H 5.106457 6.114418 3.321547 10.946514 6.145303 36 H 6.938884 8.957065 3.349986 7.703598 8.245798 37 H 6.922290 9.127570 4.066651 5.637190 8.140007 38 H 8.110633 10.349087 5.836241 3.483978 9.167678 39 H 6.634187 8.688027 4.894492 3.489083 7.492475 40 H 5.128545 7.204064 2.519698 5.651247 6.210431 41 H 4.121989 4.353695 4.999509 10.842405 4.442594 42 H 7.036554 6.029471 8.306979 15.014307 6.979269 43 H 6.656175 5.978971 7.432205 14.713261 6.893938 44 H 3.259953 3.978600 4.038725 10.910512 4.128324 45 H 2.506884 4.192598 2.724861 9.139308 3.744308 46 H 5.565106 6.844483 2.972886 9.620401 6.558385 47 H 6.612049 7.847645 3.467812 10.532252 7.686548 48 H 6.028856 6.828323 4.173147 11.315571 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332640 1.550279 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823322 3.914572 2.549921 1.534528 0.000000 16 C 5.431441 2.956397 2.519687 1.506435 2.483362 17 C 7.213117 4.762451 4.813734 3.913961 4.678797 18 C 6.666189 4.352934 4.273119 3.670950 4.347272 19 C 10.383209 8.933360 8.947509 8.927213 9.260111 20 C 7.384655 5.330327 5.292960 4.938432 5.479227 21 C 8.371018 6.359997 6.527524 6.144269 6.769326 22 C 9.253991 7.440804 7.598718 7.344163 7.883457 23 C 9.254721 7.635124 7.637327 7.540667 7.923063 24 C 8.372278 6.804297 6.617699 6.603150 6.862550 25 C 7.391526 5.607022 5.360099 5.240022 5.551766 26 C 3.205164 2.505047 1.524031 2.531402 3.009770 27 C 3.568180 3.563120 2.535888 3.625756 3.681607 28 C 4.203046 4.693197 3.806574 4.771994 4.693525 29 C 4.523693 5.048763 4.346820 5.122778 5.147416 30 C 4.237491 4.365209 3.842853 4.415301 4.688991 31 C 3.584144 3.090218 2.554047 3.111837 3.649193 32 H 3.129567 4.454425 5.178354 6.606807 7.553483 33 H 1.081597 2.861584 3.525870 4.817419 5.837189 34 H 4.281825 2.622203 1.931530 2.536929 3.106750 35 H 4.895388 2.768313 2.165949 1.093334 2.160867 36 H 8.138517 5.720406 5.872032 4.950006 5.679376 37 H 8.606673 6.502879 6.806581 6.303115 7.046352 38 H 10.092326 8.299543 8.558229 8.276063 8.865664 39 H 8.626455 7.271410 6.969305 7.084832 7.205717 40 H 6.838560 5.127565 4.648671 4.614752 4.772614 41 H 3.859482 3.810871 2.736482 3.877211 3.825173 42 H 5.346912 6.093338 5.429672 6.175235 6.117879 43 H 4.902172 5.042141 4.687621 5.084947 5.405944 44 H 2.748663 1.091605 2.187455 2.818661 4.240886 45 H 3.314490 1.091668 2.179275 2.761072 4.184082 46 H 5.981087 4.192755 2.765394 2.163005 1.091741 47 H 6.787351 4.713556 3.502546 2.171211 1.092239 48 H 5.787570 4.240501 2.809421 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474387 4.229740 0.000000 21 C 4.715819 3.026313 2.502250 3.721979 1.400483 22 C 5.972773 4.403664 3.774441 2.455360 2.420822 23 C 6.316137 5.196861 4.265375 1.438658 2.791084 24 C 5.538798 4.937616 3.764483 2.456426 2.420365 25 C 4.154521 3.757127 2.486619 3.724069 1.399826 26 C 3.861389 6.237281 5.764053 10.336339 6.786024 27 C 4.890335 7.259073 6.597028 10.623138 7.434022 28 C 6.140719 8.543348 7.946928 11.972655 8.815748 29 C 6.575366 8.973376 8.566077 12.990127 9.583936 30 C 5.852805 8.173553 7.947323 12.764360 9.096512 31 C 4.503735 6.807742 6.584547 11.501000 7.754046 32 H 6.771841 7.996058 7.091452 8.940597 7.186790 33 H 5.693870 7.604717 7.196167 11.288382 8.065625 34 H 2.522485 4.278937 3.262431 7.142184 3.856187 35 H 2.120273 4.255642 4.327227 9.806256 5.702957 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817356 2.737927 2.724185 4.589581 2.159709 38 H 6.862702 5.071774 4.650707 2.671082 3.405947 39 H 6.184733 5.877936 4.636272 2.673106 3.405342 40 H 3.772839 4.023325 2.683261 4.600321 2.149141 41 H 4.929958 7.191085 6.352628 9.895168 7.004769 42 H 7.641057 10.040354 9.644636 14.016551 10.657954 43 H 6.484418 8.709554 8.627262 13.634090 9.850245 44 H 3.351611 5.078135 4.946086 9.820930 6.065552 45 H 2.564235 3.917506 3.498403 8.054239 4.423307 46 H 2.756049 4.794561 4.179204 8.561166 5.074747 47 H 2.696658 4.495589 4.398073 9.428347 5.583305 48 H 3.437404 5.712052 5.401936 10.235734 6.524974 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043176 9.094192 9.062675 7.972158 6.755439 27 C 8.751724 9.673162 9.446132 8.242695 7.147595 28 C 10.133520 11.059502 10.815947 9.594836 8.519467 29 C 10.860050 11.885021 11.770822 10.608538 9.453277 30 C 10.304280 11.426032 11.472655 10.406401 9.166380 31 C 8.939919 10.082322 10.183416 9.165244 7.896502 32 H 7.977294 8.427357 8.140651 7.360215 6.849269 33 H 9.077005 10.046661 10.108050 9.211228 8.148927 34 H 5.175522 6.058453 5.889977 4.774778 3.598478 35 H 6.796183 8.068377 8.396177 7.547218 6.170877 36 H 2.926049 4.245382 5.259625 5.274999 4.279024 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146623 1.083823 41 H 8.344049 9.150927 8.790045 7.531568 6.537522 42 H 11.939730 12.955296 12.815457 11.634096 10.498740 43 H 11.007177 12.180933 12.313798 11.297191 10.025304 44 H 7.008911 8.169814 8.492898 7.736925 6.502657 45 H 5.355591 6.449329 6.740473 6.029352 4.845662 46 H 6.432157 7.417537 7.287168 6.130167 4.898621 47 H 6.784382 7.936869 8.077468 7.109406 5.797460 48 H 7.829532 8.930562 8.921524 7.810014 6.527771 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555767 5.486432 6.282384 7.062417 7.116594 33 H 3.026013 3.484124 3.852064 3.854832 3.435911 34 H 3.200846 3.615030 5.001348 5.883096 5.640079 35 H 2.739865 4.020294 4.968303 5.018285 4.062168 36 H 7.288123 8.332785 9.610366 10.006602 9.160161 37 H 8.325726 9.172566 10.535596 11.145404 10.466073 38 H 10.066726 10.690428 12.076625 12.870391 12.364817 39 H 8.213247 8.302432 9.607597 10.716210 10.653815 40 H 5.948183 6.225119 7.577951 8.564169 8.370313 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734895 3.973921 4.898684 4.949042 4.018686 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350392 3.701913 4.812313 5.528501 5.299695 47 H 4.010666 4.736852 5.666146 6.000045 5.444442 48 H 2.669734 3.181397 3.947193 4.292485 3.923310 31 32 33 34 35 31 C 0.000000 32 H 6.411536 0.000000 33 H 2.987865 4.162497 0.000000 34 H 4.436403 4.880991 4.865387 0.000000 35 H 2.792149 7.124607 4.746482 3.537612 0.000000 36 H 7.798901 8.815430 8.533887 5.318150 5.198803 37 H 9.084065 8.440490 9.244524 5.702712 6.800871 38 H 11.008036 9.191839 10.887744 7.081082 8.937799 39 H 9.484248 7.399687 9.493845 5.053118 8.091920 40 H 7.155983 6.464040 7.559604 2.810534 5.629113 41 H 3.371464 5.128760 4.055778 3.180204 4.515087 42 H 3.388367 7.825360 4.616165 6.935454 6.025878 43 H 2.133801 7.914543 3.969318 6.558044 4.529359 44 H 2.787701 5.163008 2.714193 3.617892 2.592943 45 H 4.094692 4.590170 3.807011 2.510065 3.091215 46 H 4.293676 7.291119 6.156102 2.657929 3.062330 47 H 4.447389 8.528199 6.766036 3.934009 2.517889 48 H 3.119811 7.773031 5.643906 3.751444 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309951 0.000000 38 H 4.712095 2.466652 0.000000 39 H 6.289129 4.958116 4.298252 0.000000 40 H 4.746985 4.295629 4.958571 2.481845 0.000000 41 H 8.267806 8.877859 10.191213 7.486472 5.567661 42 H 11.068922 12.228539 13.944800 11.703239 9.590484 43 H 9.643825 11.082729 13.086144 11.599283 9.273989 44 H 5.966045 7.004362 8.971547 8.267160 6.075322 45 H 4.825044 5.459960 7.269928 6.604277 4.538102 46 H 5.807167 6.867857 8.445903 6.358209 4.011426 47 H 5.388548 6.974368 8.872172 7.525563 5.128791 48 H 6.710498 8.108407 9.923113 8.076625 5.683674 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466639 5.945765 4.491573 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530788 6.493085 6.136204 4.755739 4.369452 47 H 4.902366 6.922394 6.029076 4.927150 4.844578 48 H 3.520048 5.196615 4.635339 4.446886 4.747881 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722981 0.0649761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216903010 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000028 -0.000020 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2280 2083. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 116. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2365 54. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000298 -0.000004489 -0.000002221 2 9 -0.000001200 -0.000001774 -0.000000586 3 9 0.000002094 0.000004372 0.000001450 4 8 0.000000662 0.000001106 0.000000512 5 7 -0.000003172 0.000001073 0.000001333 6 7 -0.000002893 0.000002231 0.000001768 7 7 -0.000003710 0.000002945 0.000002793 8 7 0.000000549 -0.000001358 -0.000001263 9 7 0.000001074 0.000001631 0.000000234 10 6 -0.000003548 0.000003381 0.000002978 11 6 -0.000004006 0.000001675 0.000002359 12 6 -0.000001881 -0.000000708 0.000000304 13 6 -0.000000399 0.000000480 0.000000009 14 6 0.000001192 -0.000001492 -0.000000905 15 6 0.000002886 -0.000001113 -0.000001323 16 6 0.000000571 -0.000002187 -0.000001283 17 6 -0.000000127 -0.000003708 -0.000001744 18 6 0.000000436 -0.000002359 -0.000001235 19 6 0.000001203 0.000000846 0.000000261 20 6 0.000000652 -0.000001493 -0.000000877 21 6 -0.000000088 -0.000002290 -0.000001065 22 6 0.000000286 -0.000001577 -0.000000870 23 6 0.000000781 0.000000160 -0.000000201 24 6 0.000001488 0.000000932 0.000000164 25 6 0.000001495 0.000000134 -0.000000361 26 6 0.000000262 0.000000544 0.000000159 27 6 0.000001044 0.000002203 0.000000852 28 6 0.000000889 0.000002859 0.000001193 29 6 0.000000775 0.000001882 0.000000584 30 6 -0.000000217 0.000000208 0.000000288 31 6 -0.000000344 -0.000000413 0.000000021 32 1 -0.000004030 0.000004257 0.000003344 33 1 -0.000003480 0.000001399 0.000001639 34 1 0.000000723 0.000000889 0.000000116 35 1 0.000000344 -0.000002486 -0.000001360 36 1 -0.000000259 -0.000004850 -0.000002276 37 1 -0.000000937 -0.000003378 -0.000001414 38 1 -0.000000554 -0.000002058 -0.000000892 39 1 0.000002312 0.000002148 0.000000351 40 1 0.000002026 0.000000778 -0.000000317 41 1 0.000001510 0.000003102 0.000001015 42 1 0.000000721 0.000002358 0.000000966 43 1 -0.000000765 -0.000000533 -0.000000052 44 1 -0.000002603 -0.000001246 0.000000099 45 1 -0.000002148 -0.000000769 0.000000238 46 1 0.000003447 -0.000000186 -0.000001210 47 1 0.000003484 -0.000002325 -0.000002216 48 1 0.000003155 -0.000000800 -0.000001358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004850 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000102 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 1.14D-11 DEPred=-4.14D-11 R=-2.74D-01 Trust test=-2.74D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.57567344D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616931D-03 Quartic linear search produced a step of -0.60987. 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 3.28078 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 0.00000 3.24618 R3 2.56010 0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 0.00000 2.10639 A5 2.26040 0.00000 -0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00829 -0.00000 -0.00000 0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 -0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94488 0.00000 0.00000 -0.00000 0.00000 1.94489 A16 1.90657 -0.00000 -0.00000 0.00000 -0.00000 1.90657 A17 1.85650 -0.00000 -0.00000 -0.00000 -0.00000 1.85650 A18 1.93007 -0.00000 -0.00000 0.00000 -0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 0.00000 1.91875 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 -0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 -0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 -0.00000 0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 -0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 0.00000 0.00000 -0.00000 0.00000 1.92529 A27 1.93659 0.00000 -0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 -0.00000 0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 -0.00000 0.00000 -0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 -0.00000 0.00000 1.92814 A36 1.90103 -0.00000 -0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 -0.00000 -0.00000 0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 -0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16298 -0.00000 -0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 -0.00000 0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 -0.00000 -0.00000 0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 -0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 -0.00000 0.00000 2.11160 A49 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A50 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10563 -0.00000 -0.00000 0.00000 -0.00000 2.10563 A52 2.09693 -0.00000 -0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 -0.00000 -0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 -0.00000 -0.00000 0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 -0.00000 -0.00000 0.00000 -0.00000 2.09327 A59 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 -0.00000 -0.00000 0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 -0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 -0.00000 0.00000 -0.00000 2.10432 A64 2.08205 -0.00000 -0.00000 0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 -0.00000 0.00000 2.09679 A66 2.10525 -0.00000 -0.00000 0.00000 -0.00000 2.10525 A67 2.12996 0.00000 -0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 0.00000 2.04744 A69 2.08818 -0.00000 -0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 0.00000 2.10149 A72 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 -0.00000 0.00000 -0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 0.00000 0.00000 -0.00000 0.00000 2.12474 A78 2.07846 0.00000 0.00000 -0.00000 0.00000 2.07846 A79 2.12511 -0.00000 -0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 -0.00000 -0.00000 0.00000 -0.00000 2.07961 A81 2.07971 0.00000 0.00000 -0.00000 0.00000 2.07971 A82 2.05467 -0.00000 -0.00000 0.00000 -0.00000 2.05467 A83 2.14873 -0.00000 -0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 A85 3.14339 0.00000 -0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 0.00000 0.00000 -0.00000 0.00000 -0.00089 D2 3.12149 0.00000 0.00001 -0.00000 0.00001 3.12150 D3 0.00743 -0.00000 -0.00000 0.00000 -0.00000 0.00742 D4 -3.11002 -0.00000 -0.00000 -0.00000 -0.00000 -3.11002 D5 1.18026 -0.00000 0.00001 0.00000 0.00001 1.18027 D6 -0.94346 0.00000 0.00001 0.00000 0.00001 -0.94345 D7 -3.03980 0.00000 0.00001 0.00000 0.00001 -3.03978 D8 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D9 3.08010 0.00000 -0.00000 -0.00000 -0.00000 3.08009 D10 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D11 3.13775 -0.00000 -0.00000 0.00000 -0.00000 3.13775 D12 -3.07409 0.00000 0.00000 0.00000 0.00001 -3.07408 D13 0.07335 -0.00000 0.00000 0.00000 0.00000 0.07335 D14 -1.58555 -0.00000 -0.00000 0.00000 -0.00000 -1.58555 D15 2.55989 -0.00000 -0.00000 0.00000 -0.00000 2.55988 D16 0.50550 0.00000 -0.00000 0.00000 -0.00000 0.50550 D17 1.47149 -0.00000 -0.00001 -0.00000 -0.00001 1.47148 D18 -0.66626 -0.00000 -0.00001 -0.00000 -0.00001 -0.66626 D19 -2.72065 0.00000 -0.00001 -0.00000 -0.00001 -2.72065 D20 -0.00359 -0.00000 -0.00000 0.00000 -0.00000 -0.00359 D21 3.13136 0.00000 -0.00000 0.00000 -0.00000 3.13136 D22 -0.00196 0.00000 0.00000 -0.00000 0.00000 -0.00196 D23 -3.13679 0.00000 0.00000 -0.00000 0.00000 -3.13679 D24 0.00687 -0.00000 -0.00000 -0.00000 -0.00000 0.00687 D25 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D26 -0.00592 -0.00000 -0.00000 0.00000 -0.00000 -0.00592 D27 -3.12791 -0.00000 -0.00001 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D100 0.00387 0.00000 -0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 0.00000 -0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 0.00000 -0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 -0.00000 0.00000 0.00000 -0.02332 D106 3.10530 -0.00000 -0.00000 0.00000 -0.00000 3.10530 D107 -3.12983 0.00000 0.00000 -0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 -0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 -0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D115 -0.00164 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 -0.00000 -0.00000 0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 -0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D121 3.13042 -0.00000 -0.00000 0.00000 -0.00000 3.13042 D122 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.096791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963354 7.933979 6.651632 2 9 0 -2.033479 10.791903 2.892947 3 9 0 2.330421 9.570808 -0.073282 4 8 0 1.107538 8.410830 4.416121 5 7 0 1.139995 11.152618 5.064391 6 7 0 2.168754 10.875903 5.890115 7 7 0 2.738542 12.508526 4.434594 8 7 0 -0.478883 7.355818 6.488332 9 7 0 3.707014 4.241705 12.056725 10 6 0 3.100297 11.713506 5.476457 11 6 0 1.500085 12.121390 4.200884 12 6 0 -0.086695 10.387079 5.130331 13 6 0 -0.047049 9.169787 4.171169 14 6 0 -1.327773 8.298338 4.357737 15 6 0 -1.293614 7.068920 3.440055 16 6 0 -1.457888 7.852545 5.790805 17 6 0 -2.195279 7.250117 8.027582 18 6 0 -0.874479 7.014114 7.766719 19 6 0 2.936084 4.714016 11.333927 20 6 0 0.108860 6.431825 8.698279 21 6 0 -0.140725 6.388270 10.075654 22 6 0 0.780870 5.823528 10.942996 23 6 0 1.975860 5.299568 10.436800 24 6 0 2.241297 5.347015 9.064430 25 6 0 1.310576 5.910817 8.204377 26 6 0 0.048634 9.668732 2.734308 27 6 0 1.163731 9.371490 1.952149 28 6 0 1.248229 9.869669 0.660839 29 6 0 0.260970 10.664948 0.101223 30 6 0 -0.856146 10.968326 0.872967 31 6 0 -0.940070 10.468431 2.161395 32 1 0 4.072597 11.757345 5.945546 33 1 0 0.833774 12.504636 3.439960 34 1 0 1.010896 8.011553 5.298138 35 1 0 -2.196968 8.913815 4.110619 36 1 0 -2.752103 7.042071 8.928913 37 1 0 -1.053409 6.815239 10.477737 38 1 0 0.587715 5.792778 12.009290 39 1 0 3.170532 4.941116 8.680824 40 1 0 1.505619 5.946042 7.138830 41 1 0 1.961093 8.762096 2.357474 42 1 0 0.371479 11.034074 -0.911212 43 1 0 -1.661409 11.585882 0.492838 44 1 0 -0.929910 11.037473 4.890379 45 1 0 -0.180550 10.044667 6.162651 46 1 0 -0.400367 6.477148 3.649375 47 1 0 -2.176680 6.447454 3.604249 48 1 0 -1.273991 7.375097 2.391693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812495 0.000000 3 F 8.713652 5.416015 0.000000 4 O 4.668732 4.225583 4.795386 0.000000 5 N 5.451279 3.862153 5.505899 2.817572 0.000000 6 N 5.964341 5.162251 6.106677 3.061932 1.347864 7 N 7.638937 5.300534 5.396081 4.410400 2.188717 8 N 2.556078 5.210590 7.473496 2.814932 4.366242 9 N 9.345680 12.642515 13.320338 9.083926 10.160858 10 C 7.241113 5.820613 5.998621 4.000383 2.080186 11 C 6.592637 3.995537 5.046128 3.737469 1.346784 12 C 4.075196 2.993283 5.795372 2.416991 1.447469 13 C 4.023027 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976827 5.885193 2.438607 3.838770 15 C 3.721638 3.835014 5.633525 2.918725 5.023695 16 C 1.736111 4.167579 7.189662 2.963588 4.262295 17 C 1.717803 6.239784 9.565122 5.029762 5.927400 18 C 2.540271 6.274443 8.847242 4.135906 5.337406 19 C 8.191179 11.527680 12.412883 8.053947 9.164530 20 C 3.985440 7.569794 9.577517 4.821898 6.046013 21 C 4.698977 8.635149 10.919525 6.138341 7.032213 22 C 6.073634 9.869580 11.738893 7.028581 7.942680 23 C 6.757474 10.156292 11.350375 6.832460 7.988719 24 C 6.293042 9.274035 10.067083 5.681475 7.135700 25 C 4.977016 7.951038 9.107978 4.543366 6.112699 26 C 5.237066 2.371049 3.619214 2.352039 2.970231 27 C 6.417508 3.622820 2.345904 2.645219 3.585949 28 C 7.574558 4.074608 1.341414 4.031147 4.587913 29 C 7.795018 3.615845 2.347386 4.941261 5.063946 30 C 6.858611 2.344686 3.605920 4.790697 4.646136 31 C 5.538894 1.354749 4.061480 3.675624 3.636230 32 H 8.038737 6.894535 6.636445 4.725450 3.121263 33 H 6.754548 3.384349 4.815616 4.217473 2.135532 34 H 4.199123 4.773208 5.746701 0.972994 3.152395 35 H 2.829164 2.244252 6.199510 3.356499 4.130041 36 H 2.454819 7.142167 10.642654 6.093901 6.854164 37 H 4.420243 8.619944 11.417857 6.630143 7.275176 38 H 6.774905 10.722389 12.778853 8.048642 8.790024 39 H 7.120352 9.737195 9.938521 5.872185 7.468897 40 H 4.915382 7.350858 8.113802 3.694157 5.616530 41 H 6.586026 4.512588 2.588242 2.256096 3.703538 42 H 8.827701 4.507116 2.584710 5.983616 6.025986 43 H 7.277512 2.555261 4.507296 5.756749 5.379096 44 H 4.107138 2.295192 6.117090 3.357882 2.080395 45 H 3.526770 3.831798 6.739168 2.716425 2.043910 46 H 4.207708 4.675077 5.557527 2.569202 5.122012 47 H 3.480683 4.404622 6.602540 3.911530 5.938933 48 H 4.616641 3.535907 4.887641 3.292830 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445092 6.412492 0.000000 9 N 9.187269 11.286060 7.630625 0.000000 10 C 1.319266 1.359559 5.729211 9.974760 0.000000 11 C 2.202693 1.318435 5.644414 11.343465 2.086656 12 C 2.429665 3.600910 3.344625 10.006636 3.469312 13 C 3.282589 4.356155 2.974257 10.028009 4.252066 14 C 4.606271 5.853760 2.479595 10.053844 5.702868 15 C 5.699465 6.843734 3.168294 10.355985 6.710108 16 C 4.722615 6.413072 1.300666 8.886851 5.981879 17 C 6.062993 8.056241 2.307917 7.753812 7.380596 18 C 5.262730 7.371943 1.381134 6.861521 6.567223 19 C 8.257890 10.411254 6.490062 1.157518 9.128514 20 C 5.646130 7.875311 2.466388 5.387253 6.872043 21 C 6.556775 8.807342 3.730869 4.830888 7.746933 22 C 7.279034 9.533151 4.876364 3.507831 8.363888 23 C 7.197573 9.411547 5.083731 2.596176 8.185838 24 C 6.375747 8.542241 4.250994 3.510536 7.358236 25 C 5.544760 7.731760 2.869669 4.834194 6.657015 26 C 3.988896 4.265092 4.440781 11.390514 4.584007 27 C 4.333694 4.299251 5.228582 11.614019 4.653608 28 C 5.404184 4.840023 6.577388 12.945495 5.479057 29 C 6.098804 5.321207 7.231382 14.002403 6.168824 30 C 5.859209 5.289535 6.687665 13.825567 6.115623 31 C 4.871773 4.781381 5.350088 12.581139 5.372561 32 H 2.098720 2.151035 6.354842 9.693554 1.080432 33 H 3.230820 2.148826 6.125844 12.279258 3.148068 34 H 3.145723 4.894204 2.016430 8.195078 4.254626 35 H 5.106459 6.114422 3.321549 10.946516 6.145306 36 H 6.938833 8.957021 3.349986 7.703600 8.245747 37 H 6.922254 9.127540 4.066652 5.637190 8.139968 38 H 8.110620 10.349075 5.836241 3.483978 9.167660 39 H 6.634253 8.688082 4.894490 3.489083 7.492540 40 H 5.128603 7.204109 2.519695 5.651248 6.210484 41 H 4.121996 4.353687 4.999508 10.842400 4.442596 42 H 7.036566 6.029481 8.306981 15.014308 6.979283 43 H 6.656186 5.978986 7.432210 14.713272 6.893952 44 H 3.259953 3.978602 4.038746 10.910547 4.128326 45 H 2.506882 4.192598 2.724882 9.139345 3.744307 46 H 5.565101 6.844474 2.972861 9.620360 6.558377 47 H 6.612045 7.847641 3.467791 10.532214 7.686543 48 H 6.028855 6.828320 4.173131 11.315539 6.889989 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823321 3.914571 2.549920 1.534528 0.000000 16 C 5.431436 2.956393 2.519685 1.506435 2.483361 17 C 7.213088 4.762428 4.813724 3.913961 4.678808 18 C 6.666184 4.352934 4.273119 3.670949 4.347264 19 C 10.383236 8.933388 8.947518 8.927209 9.260082 20 C 7.384661 5.330340 5.292964 4.938430 5.479210 21 C 8.371013 6.360001 6.527523 6.144267 6.769314 22 C 9.253995 7.440815 7.598719 7.344161 7.883439 23 C 9.254742 7.635149 7.637334 7.540664 7.923036 24 C 8.372314 6.804331 6.617713 6.603146 6.862518 25 C 7.391555 5.607053 5.360112 5.240018 5.551736 26 C 3.205165 2.505047 1.524031 2.531402 3.009772 27 C 3.568177 3.563121 2.535887 3.625756 3.681608 28 C 4.203046 4.693197 3.806574 4.771994 4.693528 29 C 4.523698 5.048764 4.346820 5.122779 5.147421 30 C 4.237500 4.365209 3.842853 4.415302 4.688996 31 C 3.584152 3.090218 2.554047 3.111838 3.649197 32 H 3.129567 4.454426 5.178354 6.606804 7.553478 33 H 1.081597 2.861584 3.525866 4.817421 5.837189 34 H 4.281825 2.622210 1.931531 2.536923 3.106734 35 H 4.895394 2.768315 2.165950 1.093334 2.160867 36 H 8.138480 5.720376 5.872020 4.950007 5.679391 37 H 8.606652 6.502870 6.806574 6.303115 7.046348 38 H 10.092322 8.299548 8.558227 8.276061 8.865649 39 H 8.626505 7.271453 6.969323 7.084827 7.205679 40 H 6.838602 5.127605 4.648690 4.614746 4.772577 41 H 3.859474 3.810871 2.736482 3.877211 3.825172 42 H 5.346918 6.093338 5.429672 6.175236 6.117884 43 H 4.902184 5.042142 4.687621 5.084948 5.405950 44 H 2.748664 1.091605 2.187455 2.818664 4.240889 45 H 3.314490 1.091668 2.179275 2.761069 4.184079 46 H 5.981082 4.192753 2.765394 2.163005 1.091741 47 H 6.787350 4.713556 3.502545 2.171211 1.092239 48 H 5.787570 4.240501 2.809419 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026313 2.502250 3.721979 1.400483 22 C 5.972773 4.403664 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538797 4.937617 3.764483 2.456426 2.420365 25 C 4.154519 3.757127 2.486619 3.724069 1.399826 26 C 3.861388 6.237274 5.764052 10.336344 6.786025 27 C 4.890334 7.259067 6.597026 10.623138 7.434021 28 C 6.140718 8.543343 7.946925 11.972653 8.815746 29 C 6.575366 8.973371 8.566076 12.990129 9.583937 30 C 5.852804 8.173547 7.947323 12.764367 9.096515 31 C 4.503734 6.807734 6.584548 11.501009 7.754051 32 H 6.771829 7.996014 7.091436 8.940626 7.186787 33 H 5.693868 7.604696 7.196166 11.288409 8.065634 34 H 2.522479 4.278926 3.262425 7.142187 3.856186 35 H 2.120274 4.255642 4.327229 9.806258 5.702959 36 H 3.489925 1.079692 2.208382 6.599955 2.934400 37 H 4.817357 2.737927 2.724185 4.589581 2.159709 38 H 6.862702 5.071774 4.650708 2.671082 3.405947 39 H 6.184731 5.877937 4.636272 2.673106 3.405342 40 H 3.772837 4.023324 2.683260 4.600321 2.149140 41 H 4.929957 7.191080 6.352624 9.895163 7.004765 42 H 7.641057 10.040349 9.644635 14.016553 10.657954 43 H 6.484418 8.709548 8.627263 13.634099 9.850249 44 H 3.351611 5.078117 4.946092 9.820964 6.065570 45 H 2.564228 3.917475 3.498403 8.054275 4.423324 46 H 2.756047 4.794569 4.179191 8.561126 5.074722 47 H 2.696659 4.495608 4.398067 9.428313 5.583286 48 H 3.437404 5.712061 5.401928 10.235704 6.524958 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043174 9.094192 9.062680 7.972168 6.755448 27 C 8.751717 9.673156 9.446132 8.242700 7.147600 28 C 10.133513 11.059496 10.815946 9.594839 8.519470 29 C 10.860047 11.885019 11.770824 10.608543 9.453282 30 C 10.304280 11.426034 11.472662 10.406410 9.166387 31 C 8.939920 10.082325 10.183424 9.165255 7.896511 32 H 7.977270 8.427345 8.140672 7.360260 6.849304 33 H 9.077005 10.046669 10.108072 9.211261 8.148954 34 H 5.175514 6.058448 5.889980 4.774789 3.598489 35 H 6.796187 8.068381 8.396180 7.547218 6.170877 36 H 2.926050 4.245383 5.259627 5.275000 4.279025 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344039 9.150918 8.790041 7.531571 6.537525 42 H 11.939727 12.955294 12.815458 11.634101 10.498744 43 H 11.007180 12.180937 12.313806 11.297201 10.025312 44 H 7.008922 8.169833 8.492929 7.736962 6.502689 45 H 5.355597 6.449344 6.740505 6.029395 4.845701 46 H 6.432137 7.417510 7.287132 6.130124 4.898582 47 H 6.784372 7.936851 8.077437 7.109365 5.797423 48 H 7.829520 8.930544 8.921496 7.809981 6.527741 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555775 5.486440 6.282397 7.062432 7.116609 33 H 3.026010 3.484114 3.852056 3.854831 3.435917 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739864 4.020293 4.968302 5.018285 4.062168 36 H 7.288114 8.332778 9.610360 10.006596 9.160152 37 H 8.325719 9.172556 10.535586 11.145398 10.466071 38 H 10.066723 10.690419 12.076617 12.870387 12.364818 39 H 8.213260 8.302441 9.607604 10.716219 10.653827 40 H 5.948196 6.225130 7.577959 8.564177 8.370323 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973919 4.898680 4.949039 4.018684 45 H 3.456499 4.470860 5.687001 6.109059 5.412054 46 H 3.350396 3.701917 4.812319 5.528509 5.299703 47 H 4.010667 4.736852 5.666147 6.000048 5.444446 48 H 2.669734 3.181395 3.947194 4.292490 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411546 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.880994 4.865386 0.000000 35 H 2.792149 7.124609 4.746490 3.537608 0.000000 36 H 7.798892 8.815374 8.533858 5.318138 5.198803 37 H 9.084063 8.440444 9.244512 5.702698 6.800877 38 H 11.008038 9.191814 10.887745 7.081074 8.937804 39 H 9.484261 7.399759 9.493888 5.053135 8.091920 40 H 7.155994 6.464096 7.559640 2.810557 5.629111 41 H 3.371465 5.128765 4.055764 3.180203 4.515086 42 H 3.388367 7.825377 4.616164 6.935453 6.025878 43 H 2.133801 7.914559 3.969329 6.558044 4.529360 44 H 2.787699 5.163009 2.714196 3.617898 2.592949 45 H 4.094691 4.590169 3.807012 2.510076 3.091214 46 H 4.293682 7.291110 6.156099 2.657910 3.062331 47 H 4.447391 8.528193 6.766038 3.933994 2.517888 48 H 3.119817 7.773028 5.643908 3.751428 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309950 0.000000 38 H 4.712096 2.466652 0.000000 39 H 6.289131 4.958116 4.298251 0.000000 40 H 4.746986 4.295629 4.958571 2.481845 0.000000 41 H 8.267800 8.877845 10.191200 7.486480 5.567672 42 H 11.068917 12.228533 13.944795 11.703247 9.590491 43 H 9.643816 11.082729 13.086148 11.599296 9.273999 44 H 5.966019 7.004361 8.971561 8.267204 6.075360 45 H 4.825006 5.459950 7.269937 6.604330 4.538151 46 H 5.807179 6.867845 8.445878 6.358160 4.011378 47 H 5.388574 6.974370 8.872159 7.525513 5.128743 48 H 6.710512 8.108404 9.923098 8.076585 5.683638 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945762 4.491570 0.000000 45 H 4.550933 7.164022 6.059295 1.779292 0.000000 46 H 3.530791 6.493094 6.136212 4.755741 4.369447 47 H 4.902364 6.922397 6.029081 4.927154 4.844575 48 H 3.520043 5.196620 4.635347 4.446889 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218442546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000027 0.000006 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000028 0.000013 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2247. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3115 1652. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3090 1477. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000004401 -0.000002163 2 9 -0.000001169 -0.000001850 -0.000000559 3 9 0.000001989 0.000004353 0.000001513 4 8 0.000000693 0.000001201 0.000000399 5 7 -0.000002813 0.000001085 0.000001443 6 7 -0.000003032 0.000001951 0.000001738 7 7 -0.000004036 0.000003273 0.000002825 8 7 0.000000752 -0.000001149 -0.000000919 9 7 0.000001189 0.000001597 0.000000363 10 6 -0.000003755 0.000003200 0.000002839 11 6 -0.000003620 0.000001788 0.000002081 12 6 -0.000001990 -0.000000342 0.000000473 13 6 -0.000000020 0.000000060 0.000000010 14 6 0.000000907 -0.000001550 -0.000001033 15 6 0.000002837 -0.000001181 -0.000001466 16 6 0.000000595 -0.000002263 -0.000001297 17 6 -0.000000034 -0.000003953 -0.000001929 18 6 0.000000454 -0.000002276 -0.000001204 19 6 0.000001324 0.000000749 0.000000358 20 6 0.000000587 -0.000001447 -0.000000882 21 6 -0.000000185 -0.000002249 -0.000001093 22 6 -0.000000164 -0.000001386 -0.000000681 23 6 0.000000836 0.000000167 -0.000000309 24 6 0.000001657 0.000000948 -0.000000227 25 6 0.000001446 0.000000184 -0.000000405 26 6 0.000000263 0.000000676 0.000000248 27 6 0.000001003 0.000002236 0.000000813 28 6 0.000001190 0.000002806 0.000001052 29 6 0.000000581 0.000001878 0.000000712 30 6 -0.000000223 0.000000273 0.000000235 31 6 -0.000000357 -0.000000316 -0.000000003 32 1 -0.000004052 0.000004218 0.000003328 33 1 -0.000003511 0.000001345 0.000001733 34 1 0.000000740 0.000000902 0.000000191 35 1 0.000000353 -0.000002454 -0.000001308 36 1 -0.000000267 -0.000004907 -0.000002331 37 1 -0.000000883 -0.000003473 -0.000001418 38 1 -0.000000568 -0.000002101 -0.000000805 39 1 0.000002391 0.000002145 0.000000342 40 1 0.000002060 0.000000759 -0.000000256 41 1 0.000001511 0.000003034 0.000001024 42 1 0.000000741 0.000002370 0.000000931 43 1 -0.000000723 -0.000000522 -0.000000038 44 1 -0.000002611 -0.000001296 0.000000180 45 1 -0.000002187 -0.000000829 0.000000240 46 1 0.000003444 -0.000000198 -0.000001183 47 1 0.000003513 -0.000002277 -0.000002210 48 1 0.000003121 -0.000000776 -0.000001354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004907 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000052 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 2.09D-11 DEPred=-3.10D-11 R=-6.75D-01 Trust test=-6.75D-01 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-6.45123653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003488 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 0.00000 0.00000 2.00829 A10 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90657 0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85650 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.922839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963377 7.933910 6.651605 2 9 0 -2.033468 10.791923 2.892969 3 9 0 2.330407 9.570810 -0.073290 4 8 0 1.107531 8.410802 4.416106 5 7 0 1.140018 11.152591 5.064393 6 7 0 2.168791 10.875853 5.890092 7 7 0 2.738559 12.508507 4.434598 8 7 0 -0.478886 7.355825 6.488331 9 7 0 3.707031 4.241785 12.056753 10 6 0 3.100329 11.713461 5.476436 11 6 0 1.500097 12.121382 4.200901 12 6 0 -0.086676 10.387060 5.130340 13 6 0 -0.047049 9.169775 4.171168 14 6 0 -1.327782 8.298339 4.357734 15 6 0 -1.293644 7.068931 3.440037 16 6 0 -1.457896 7.852531 5.790798 17 6 0 -2.195299 7.250054 8.027558 18 6 0 -0.874488 7.014094 7.766710 19 6 0 2.936096 4.714078 11.333948 20 6 0 0.108855 6.431826 8.698277 21 6 0 -0.140741 6.388264 10.075650 22 6 0 0.780860 5.823543 10.943000 23 6 0 1.975866 5.299610 10.436813 24 6 0 2.241313 5.347063 9.064445 25 6 0 1.310588 5.910845 8.204385 26 6 0 0.048633 9.668732 2.734311 27 6 0 1.163723 9.371486 1.952144 28 6 0 1.248221 9.869675 0.660838 29 6 0 0.260967 10.664968 0.101233 30 6 0 -0.856142 10.968352 0.872986 31 6 0 -0.940065 10.468447 2.161409 32 1 0 4.072638 11.757285 5.945509 33 1 0 0.833773 12.504647 3.439999 34 1 0 1.010897 8.011536 5.298129 35 1 0 -2.196971 8.913830 4.110628 36 1 0 -2.752129 7.041979 8.928879 37 1 0 -1.053437 6.815214 10.477725 38 1 0 0.587697 5.792788 12.009292 39 1 0 3.170561 4.941184 8.680846 40 1 0 1.505639 5.946075 7.138839 41 1 0 1.961081 8.762080 2.357460 42 1 0 0.371476 11.034102 -0.911199 43 1 0 -1.661400 11.585919 0.492866 44 1 0 -0.929888 11.037463 4.890401 45 1 0 -0.180524 10.044641 6.162658 46 1 0 -0.400401 6.477148 3.649342 47 1 0 -2.176715 6.447473 3.604231 48 1 0 -1.274027 7.375121 2.391678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812517 0.000000 3 F 8.713657 5.416015 0.000000 4 O 4.668744 4.225583 4.795385 0.000000 5 N 5.451331 3.862147 5.505892 2.817577 0.000000 6 N 5.964401 5.162244 6.106651 3.061925 1.347863 7 N 7.638988 5.300521 5.396083 4.410417 2.188717 8 N 2.556079 5.210578 7.473497 2.814927 4.366221 9 N 9.345680 12.642490 13.320343 9.083919 10.160802 10 C 7.241171 5.820602 5.998600 4.000388 2.080186 11 C 6.592683 3.995526 5.046142 3.737488 1.346784 12 C 4.075243 2.993283 5.795371 2.416993 1.447469 13 C 4.023046 2.865487 4.881450 1.403242 2.477608 14 C 2.840744 2.976825 5.885194 2.438607 3.838771 15 C 3.721608 3.835008 5.633525 2.918727 5.023696 16 C 1.736112 4.167580 7.189663 2.963589 4.262303 17 C 1.717803 6.239794 9.565127 5.029772 5.927436 18 C 2.540271 6.274438 8.847245 4.135909 5.337407 19 C 8.191180 11.527657 12.412888 8.053941 9.164479 20 C 3.985440 7.569782 9.577521 4.821897 6.045994 21 C 4.698977 8.635134 10.919531 6.138346 7.032202 22 C 6.073634 9.869561 11.738899 7.028583 7.942655 23 C 6.757474 10.156271 11.350379 6.832455 7.988675 24 C 6.293042 9.274016 10.067084 5.681463 7.135645 25 C 4.977016 7.951023 9.107979 4.543355 6.112655 26 C 5.237080 2.371049 3.619214 2.352038 2.970225 27 C 6.417517 3.622820 2.345904 2.645218 3.585943 28 C 7.574565 4.074608 1.341414 4.031146 4.587905 29 C 7.795027 3.615845 2.347386 4.941261 5.063937 30 C 6.858624 2.344687 3.605920 4.790696 4.646127 31 C 5.538910 1.354749 4.061480 3.675623 3.636222 32 H 8.038798 6.894523 6.636414 4.725451 3.121262 33 H 6.754584 3.384337 4.815653 4.217498 2.135532 34 H 4.199141 4.773207 5.746702 0.972994 3.152386 35 H 2.829167 2.244251 6.199512 3.356499 4.130039 36 H 2.454820 7.142182 10.642659 6.093913 6.854210 37 H 4.420242 8.619930 11.417865 6.630152 7.275181 38 H 6.774905 10.722369 12.778861 8.048646 8.790005 39 H 7.120352 9.737175 9.938521 5.872168 7.468830 40 H 4.915382 7.350846 8.113800 3.694137 5.616478 41 H 6.586033 4.512588 2.588242 2.256095 3.703535 42 H 8.827709 4.507116 2.584710 5.983615 6.025976 43 H 7.277526 2.555261 4.507296 5.756748 5.379087 44 H 4.107184 2.295193 6.117093 3.357883 2.080394 45 H 3.526830 3.831801 6.739165 2.716424 2.043911 46 H 4.207681 4.675071 5.557522 2.569203 5.122014 47 H 3.480635 4.404618 6.602541 3.911531 5.938934 48 H 4.616614 3.535899 4.887644 3.292835 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445074 6.412481 0.000000 9 N 9.187206 11.286003 7.630626 0.000000 10 C 1.319266 1.359560 5.729197 9.974697 0.000000 11 C 2.202693 1.318434 5.644399 11.343412 2.086656 12 C 2.429665 3.600910 3.344601 10.006588 3.469312 13 C 3.282582 4.356162 2.974247 10.027993 4.252065 14 C 4.606270 5.853764 2.479598 10.053848 5.702870 15 C 5.699462 6.843742 3.168318 10.356027 6.710110 16 C 4.722626 6.413083 1.300666 8.886853 5.981891 17 C 6.063041 8.056280 2.307917 7.753812 7.380644 18 C 5.262739 7.371951 1.381135 6.861522 6.567235 19 C 8.257832 10.411204 6.490063 1.157518 9.128459 20 C 5.646115 7.875300 2.466389 5.387254 6.872033 21 C 6.556774 8.807338 3.730868 4.830889 7.746936 22 C 7.279016 9.533133 4.876363 3.507831 8.363874 23 C 7.197526 9.411508 5.083732 2.596176 8.185795 24 C 6.375681 8.542191 4.250997 3.510537 7.358175 25 C 5.544707 7.731723 2.869673 4.834195 6.656969 26 C 3.988879 4.265091 4.440775 11.390502 4.583996 27 C 4.333672 4.299254 5.228580 11.614016 4.653593 28 C 5.404159 4.840022 6.577387 12.945492 5.479037 29 C 6.098782 5.321198 7.231378 14.002395 6.168802 30 C 5.859192 5.289522 6.687659 13.825552 6.115604 31 C 4.871759 4.781372 5.350080 12.581122 5.372546 32 H 2.098720 2.151035 6.354831 9.693488 1.080432 33 H 3.230820 2.148826 6.125829 12.279208 3.148068 34 H 3.145704 4.894206 2.016431 8.195069 4.254617 35 H 5.106457 6.114419 3.321546 10.946513 6.145304 36 H 6.938895 8.957072 3.349986 7.703599 8.245809 37 H 6.922277 9.127552 4.066649 5.637191 8.139993 38 H 8.110612 10.349062 5.836240 3.483979 9.167655 39 H 6.634165 8.688016 4.894494 3.489083 7.492457 40 H 5.128533 7.204064 2.519701 5.651248 6.210424 41 H 4.121973 4.353699 4.999508 10.842402 4.442583 42 H 7.036543 6.029470 8.306978 15.014302 6.979259 43 H 6.656170 5.978969 7.432203 14.713253 6.893933 44 H 3.259955 3.978597 4.038718 10.910493 4.128324 45 H 2.506888 4.192598 2.724852 9.139287 3.744310 46 H 5.565098 6.844487 2.972893 9.620415 6.558381 47 H 6.612044 7.847648 3.467818 10.532267 7.686546 48 H 6.028849 6.828326 4.173151 11.315582 6.889987 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332646 1.550279 0.000000 14 C 4.757852 2.549514 1.560284 0.000000 15 C 5.823328 3.914572 2.549921 1.534528 0.000000 16 C 5.431444 2.956397 2.519687 1.506435 2.483362 17 C 7.213119 4.762454 4.813736 3.913961 4.678796 18 C 6.666186 4.352929 4.273118 3.670950 4.347275 19 C 10.383188 8.933343 8.947502 8.927214 9.260122 20 C 7.384645 5.330317 5.292957 4.938433 5.479234 21 C 8.371001 6.359983 6.527518 6.144267 6.769332 22 C 9.253970 7.440787 7.598711 7.344162 7.883464 23 C 9.254703 7.635108 7.637321 7.540668 7.923072 24 C 8.372267 6.804284 6.617696 6.603152 6.862560 25 C 7.391520 5.607013 5.360097 5.240024 5.551774 26 C 3.205171 2.505046 1.524031 2.531402 3.009771 27 C 3.568190 3.563119 2.535887 3.625756 3.681608 28 C 4.203055 4.693196 3.806574 4.771994 4.693526 29 C 4.523700 5.048763 4.346820 5.122778 5.147417 30 C 4.237495 4.365209 3.842853 4.415301 4.688991 31 C 3.584147 3.090218 2.554047 3.111838 3.649193 32 H 3.129567 4.454426 5.178351 6.606805 7.553478 33 H 1.081597 2.861583 3.525880 4.817425 5.837200 34 H 4.281829 2.622200 1.931530 2.536932 3.106754 35 H 4.895391 2.768314 2.165950 1.093334 2.160866 36 H 8.138521 5.720411 5.872034 4.950007 5.679374 37 H 8.606653 6.502864 6.806573 6.303112 7.046356 38 H 10.092301 8.299523 8.558220 8.276061 8.865671 39 H 8.626447 7.271399 6.969303 7.084835 7.205728 40 H 6.838562 5.127561 4.648672 4.614756 4.772623 41 H 3.859493 3.810870 2.736482 3.877212 3.825174 42 H 5.346918 6.093338 5.429672 6.175235 6.117880 43 H 4.902174 5.042141 4.687621 5.084947 5.405945 44 H 2.748657 1.091605 2.187455 2.818661 4.240886 45 H 3.314488 1.091668 2.179275 2.761073 4.184083 46 H 5.981094 4.192754 2.765393 2.163005 1.091741 47 H 6.787356 4.713557 3.502545 2.171212 1.092239 48 H 5.787577 4.240501 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738447 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026314 2.502250 3.721980 1.400483 22 C 5.972772 4.403665 3.774442 2.455360 2.420822 23 C 6.316137 5.196861 4.265375 1.438659 2.791084 24 C 5.538799 4.937615 3.764483 2.456427 2.420365 25 C 4.154522 3.757126 2.486619 3.724069 1.399826 26 C 3.861389 6.237283 5.764052 10.336333 6.786021 27 C 4.890335 7.259074 6.597028 10.623135 7.434021 28 C 6.140719 8.543349 7.946927 11.972651 8.815747 29 C 6.575366 8.973377 8.566077 12.990122 9.583934 30 C 5.852805 8.173554 7.947322 12.764354 9.096509 31 C 4.503735 6.807743 6.584546 11.500993 7.754043 32 H 6.771842 7.996068 7.091452 8.940568 7.186781 33 H 5.693873 7.604718 7.196163 11.288364 8.065616 34 H 2.522488 4.278941 3.262432 7.142179 3.856186 35 H 2.120273 4.255642 4.327227 9.806255 5.702956 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737929 2.724184 4.589582 2.159709 38 H 6.862701 5.071775 4.650708 2.671082 3.405948 39 H 6.184734 5.877935 4.636272 2.673107 3.405342 40 H 3.772841 4.023323 2.683261 4.600322 2.149141 41 H 4.929958 7.191086 6.352628 9.895165 7.004769 42 H 7.641057 10.040355 9.644635 14.016547 10.657952 43 H 6.484418 8.709555 8.627260 13.634083 9.850241 44 H 3.351611 5.078138 4.946081 9.820912 6.065542 45 H 2.564236 3.917511 3.498397 8.054220 4.423295 46 H 2.756049 4.794561 4.179209 8.561179 5.074755 47 H 2.696658 4.495587 4.398077 9.428362 5.583313 48 H 3.437404 5.712051 5.401938 10.235745 6.524980 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789412 2.426711 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043171 9.094185 9.062670 7.972156 6.755439 27 C 8.751719 9.673158 9.446129 8.242695 7.147596 28 C 10.133515 11.059497 10.815944 9.594836 8.519468 29 C 10.860044 11.885015 11.770818 10.608537 9.453278 30 C 10.304273 11.426024 11.472650 10.406399 9.166379 31 C 8.939911 10.082314 10.183410 9.165241 7.896501 32 H 7.977281 8.427337 8.140628 7.360194 6.849256 33 H 9.076987 10.046640 10.108034 9.211221 8.148924 34 H 5.175519 6.058449 5.889973 4.774776 3.598478 35 H 6.796179 8.068374 8.396176 7.547218 6.170878 36 H 2.926052 4.245384 5.259625 5.274997 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406647 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344046 9.150924 8.790043 7.531568 6.537523 42 H 11.939725 12.955291 12.815453 11.634096 10.498741 43 H 11.007169 12.180924 12.313792 11.297189 10.025303 44 H 7.008895 8.169796 8.492882 7.736913 6.502648 45 H 5.355575 6.449310 6.740455 6.029337 4.845651 46 H 6.432166 7.417548 7.287180 6.130179 4.898632 47 H 6.784391 7.936880 8.077481 7.109418 5.797471 48 H 7.829537 8.930569 8.921532 7.810023 6.527779 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555759 5.486418 6.282369 7.062404 7.116585 33 H 3.026029 3.484146 3.852087 3.854851 3.435924 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288125 8.332787 9.610368 10.006604 9.160163 37 H 8.325718 9.172560 10.535589 11.145396 10.466064 38 H 10.066718 10.690422 12.076619 12.870383 12.364807 39 H 8.213247 8.302434 9.607599 10.716212 10.653815 40 H 5.948186 6.225123 7.577955 8.564173 8.370316 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734895 3.973920 4.898682 4.949042 4.018686 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350392 3.701913 4.812313 5.528501 5.299695 47 H 4.010667 4.736853 5.666147 6.000046 5.444443 48 H 2.669734 3.181398 3.947195 4.292487 3.923310 31 32 33 34 35 31 C 0.000000 32 H 6.411529 0.000000 33 H 2.987876 4.162497 0.000000 34 H 4.436403 4.880983 4.865395 0.000000 35 H 2.792150 7.124607 4.746485 3.537614 0.000000 36 H 7.798903 8.815443 8.533888 5.318153 5.198804 37 H 9.084056 8.440479 9.244501 5.702708 6.800866 38 H 11.008026 9.191817 10.887718 7.081077 8.937795 39 H 9.484247 7.399665 9.493842 5.053116 8.091922 40 H 7.155985 6.464030 7.559609 2.810536 5.629116 41 H 3.371464 5.128745 4.055801 3.180204 4.515088 42 H 3.388367 7.825346 4.616183 6.935454 6.025879 43 H 2.133801 7.914536 3.969325 6.558044 4.529360 44 H 2.787701 5.163009 2.714185 3.617889 2.592944 45 H 4.094692 4.590173 3.807007 2.510063 3.091216 46 H 4.293675 7.291112 6.156116 2.657933 3.062330 47 H 4.447389 8.528195 6.766046 3.934013 2.517889 48 H 3.119811 7.773024 5.643921 3.751448 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309957 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289127 4.958116 4.298252 0.000000 40 H 4.746982 4.295629 4.958571 2.481845 0.000000 41 H 8.267807 8.877855 10.191209 7.486474 5.567665 42 H 11.068924 12.228532 13.944792 11.703241 9.590488 43 H 9.643827 11.082719 13.086133 11.599283 9.273992 44 H 5.966050 7.004344 8.971527 8.267150 6.075319 45 H 4.825050 5.459943 7.269907 6.604265 4.538097 46 H 5.807165 6.867864 8.445913 6.358222 4.011436 47 H 5.388544 6.974375 8.872184 7.525576 5.128800 48 H 6.710496 8.108410 9.923119 8.076636 5.683683 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466638 5.945765 4.491573 0.000000 45 H 4.550930 7.164021 6.059297 1.779292 0.000000 46 H 3.530789 6.493086 6.136204 4.755739 4.369452 47 H 4.902367 6.922395 6.029077 4.927151 4.844579 48 H 3.520050 5.196616 4.635339 4.446886 4.747881 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367493 0.0722982 0.0649761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219517306 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000053 -0.000017 0.000014 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3587 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000186 -0.000004327 -0.000002160 2 9 -0.000001202 -0.000001813 -0.000000565 3 9 0.000002018 0.000004372 0.000001494 4 8 0.000000759 0.000001213 0.000000470 5 7 -0.000003186 0.000001205 0.000001354 6 7 -0.000002866 0.000002217 0.000001961 7 7 -0.000003983 0.000003037 0.000002939 8 7 0.000000690 -0.000001441 -0.000001049 9 7 0.000001092 0.000001595 0.000000273 10 6 -0.000003525 0.000003285 0.000002808 11 6 -0.000003712 0.000001604 0.000002053 12 6 -0.000001902 -0.000000655 0.000000317 13 6 -0.000000259 0.000000256 0.000000032 14 6 0.000001143 -0.000001557 -0.000000952 15 6 0.000002874 -0.000001124 -0.000001386 16 6 0.000000488 -0.000002208 -0.000001236 17 6 -0.000000037 -0.000003801 -0.000001844 18 6 0.000000456 -0.000002304 -0.000001255 19 6 0.000001102 0.000000940 0.000000131 20 6 0.000000637 -0.000001459 -0.000000869 21 6 -0.000000075 -0.000002264 -0.000001089 22 6 0.000000237 -0.000001582 -0.000000890 23 6 0.000000850 0.000000119 -0.000000199 24 6 0.000001523 0.000000943 0.000000185 25 6 0.000001487 0.000000117 -0.000000338 26 6 0.000000263 0.000000563 0.000000168 27 6 0.000001088 0.000002205 0.000000803 28 6 0.000001004 0.000002860 0.000001130 29 6 0.000000730 0.000001869 0.000000623 30 6 -0.000000226 0.000000225 0.000000270 31 6 -0.000000411 -0.000000289 -0.000000020 32 1 -0.000004060 0.000004249 0.000003354 33 1 -0.000003479 0.000001367 0.000001678 34 1 0.000000639 0.000000891 0.000000169 35 1 0.000000323 -0.000002440 -0.000001360 36 1 -0.000000267 -0.000004858 -0.000002302 37 1 -0.000000937 -0.000003411 -0.000001419 38 1 -0.000000566 -0.000002077 -0.000000884 39 1 0.000002306 0.000002159 0.000000351 40 1 0.000002045 0.000000779 -0.000000300 41 1 0.000001509 0.000003094 0.000001016 42 1 0.000000721 0.000002352 0.000000961 43 1 -0.000000750 -0.000000545 -0.000000049 44 1 -0.000002658 -0.000001235 0.000000106 45 1 -0.000002162 -0.000000838 0.000000287 46 1 0.000003448 -0.000000187 -0.000001191 47 1 0.000003490 -0.000002306 -0.000002212 48 1 0.000003151 -0.000000795 -0.000001363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004858 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000083 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= 1.82D-12 DEPred=-2.92D-11 R=-6.22D-02 Trust test=-6.22D-02 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.16808758D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616931D-03 Quartic linear search produced a step of -0.51541. Iteration 1 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 -0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 0.00000 2.73532 R10 2.49305 0.00000 -0.00000 0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06283 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 -0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 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A21 1.91530 0.00000 -0.00000 0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 -0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 0.00000 -0.00000 0.00000 1.86501 A24 1.92153 -0.00000 -0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 -0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 0.00000 -0.00000 0.00000 0.00000 1.92529 A27 1.93659 0.00000 -0.00000 0.00000 0.00000 1.93659 A28 1.92829 -0.00000 -0.00000 0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 -0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 -0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 -0.00000 -0.00000 0.00000 -0.00000 1.90103 A37 1.89784 -0.00000 -0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 -0.00000 0.00000 1.89472 A39 1.98745 -0.00000 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2.09061 A58 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 -0.00000 -0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 -0.00000 0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 -0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 -0.00000 -0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 0.00000 0.00000 -0.00000 0.00000 2.10525 A67 2.12996 -0.00000 -0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 -0.00000 -0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 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0.00000 0.00000 -3.13019 D82 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D83 0.00927 0.00000 -0.00000 0.00000 0.00000 0.00927 D84 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13925 D85 0.00699 -0.00000 0.00000 -0.00000 0.00000 0.00699 D86 3.13873 0.00000 0.00000 -0.00000 0.00000 3.13873 D87 -3.11452 -0.00000 -0.00000 0.00000 -0.00000 -3.11452 D88 0.01723 -0.00000 -0.00000 0.00000 -0.00000 0.01723 D89 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D90 0.00214 0.00000 -0.00000 0.00000 0.00000 0.00214 D91 0.00833 0.00000 -0.00000 0.00000 0.00000 0.00833 D92 -3.12969 0.00000 -0.00000 0.00000 0.00000 -3.12969 D93 3.13972 -0.00000 -0.00000 0.00000 -0.00000 3.13972 D94 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D95 -0.00546 -0.00000 -0.00000 -0.00000 -0.00000 -0.00546 D96 3.13890 0.00000 -0.00000 -0.00000 -0.00000 3.13890 D97 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D98 -3.13493 0.00000 -0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 -0.00000 0.00000 -0.00000 0.00000 3.13849 D100 0.00387 0.00000 -0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 0.00000 0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 0.00000 -0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 -0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 -0.00000 0.00000 -0.00000 -0.02332 D106 3.10530 0.00000 -0.00000 -0.00000 -0.00000 3.10530 D107 -3.12983 0.00000 -0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 -0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 -0.00000 0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 -0.00000 0.00000 0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.633233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963366 7.933945 6.651619 2 9 0 -2.033475 10.791911 2.892955 3 9 0 2.330418 9.570809 -0.073283 4 8 0 1.107533 8.410817 4.416115 5 7 0 1.140005 11.152606 5.064392 6 7 0 2.168770 10.875880 5.890104 7 7 0 2.738549 12.508518 4.434597 8 7 0 -0.478885 7.355822 6.488332 9 7 0 3.707024 4.241742 12.056735 10 6 0 3.100311 11.713485 5.476448 11 6 0 1.500090 12.121387 4.200893 12 6 0 -0.086687 10.387071 5.130335 13 6 0 -0.047050 9.169782 4.171169 14 6 0 -1.327779 8.298339 4.357736 15 6 0 -1.293630 7.068926 3.440046 16 6 0 -1.457893 7.852539 5.790802 17 6 0 -2.195289 7.250087 8.027571 18 6 0 -0.874483 7.014105 7.766715 19 6 0 2.936091 4.714045 11.333935 20 6 0 0.108858 6.431826 8.698278 21 6 0 -0.140730 6.388269 10.075652 22 6 0 0.780868 5.823537 10.942997 23 6 0 1.975864 5.299588 10.436804 24 6 0 2.241304 5.347035 9.064436 25 6 0 1.310581 5.910828 8.204379 26 6 0 0.048634 9.668732 2.734310 27 6 0 1.163729 9.371488 1.952148 28 6 0 1.248227 9.869672 0.660840 29 6 0 0.260971 10.664956 0.101228 30 6 0 -0.856143 10.968336 0.872974 31 6 0 -0.940068 10.468437 2.161401 32 1 0 4.072615 11.757317 5.945530 33 1 0 0.833773 12.504643 3.439979 34 1 0 1.010896 8.011547 5.298136 35 1 0 -2.196970 8.913824 4.110624 36 1 0 -2.752116 7.042027 8.928897 37 1 0 -1.053419 6.815231 10.477732 38 1 0 0.587710 5.792786 12.009291 39 1 0 3.170544 4.941145 8.680832 40 1 0 1.505626 5.946055 7.138833 41 1 0 1.961088 8.762090 2.357471 42 1 0 0.371481 11.034085 -0.911206 43 1 0 -1.661403 11.585896 0.492849 44 1 0 -0.929901 11.037469 4.890387 45 1 0 -0.180540 10.044657 6.162654 46 1 0 -0.400385 6.477149 3.649359 47 1 0 -2.176698 6.447464 3.604241 48 1 0 -1.274011 7.375109 2.391686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812507 0.000000 3 F 8.713655 5.416014 0.000000 4 O 4.668737 4.225583 4.795385 0.000000 5 N 5.451305 3.862151 5.505894 2.817575 0.000000 6 N 5.964370 5.162249 6.106663 3.061928 1.347863 7 N 7.638962 5.300530 5.396081 4.410409 2.188717 8 N 2.556078 5.210585 7.473495 2.814928 4.366232 9 N 9.345680 12.642504 13.320336 9.083921 10.160832 10 C 7.241141 5.820609 5.998609 4.000385 2.080186 11 C 6.592660 3.995533 5.046134 3.737479 1.346784 12 C 4.075219 2.993284 5.795370 2.416992 1.447469 13 C 4.023037 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885194 2.438607 3.838770 15 C 3.721623 3.835009 5.633527 2.918726 5.023696 16 C 1.736111 4.167580 7.189663 2.963588 4.262299 17 C 1.717803 6.239791 9.565125 5.029766 5.927417 18 C 2.540270 6.274442 8.847242 4.135906 5.337406 19 C 8.191180 11.527670 12.412881 8.053942 9.164506 20 C 3.985440 7.569789 9.577517 4.821896 6.046004 21 C 4.698977 8.635143 10.919525 6.138341 7.032206 22 C 6.073634 9.869572 11.738892 7.028579 7.942667 23 C 6.757474 10.156283 11.350373 6.832455 7.988698 24 C 6.293042 9.274027 10.067080 5.681468 7.135675 25 C 4.977016 7.951032 9.107976 4.543360 6.112680 26 C 5.237074 2.371049 3.619214 2.352039 2.970229 27 C 6.417513 3.622820 2.345904 2.645218 3.585946 28 C 7.574563 4.074608 1.341414 4.031147 4.587909 29 C 7.795024 3.615845 2.347386 4.941261 5.063942 30 C 6.858619 2.344686 3.605920 4.790696 4.646132 31 C 5.538904 1.354749 4.061480 3.675623 3.636227 32 H 8.038766 6.894531 6.636428 4.725450 3.121263 33 H 6.754567 3.384346 4.815634 4.217487 2.135532 34 H 4.199130 4.773208 5.746701 0.972994 3.152390 35 H 2.829166 2.244251 6.199512 3.356499 4.130039 36 H 2.454820 7.142176 10.642656 6.093905 6.854186 37 H 4.420244 8.619938 11.417858 6.630144 7.275176 38 H 6.774906 10.722381 12.778853 8.048641 8.790013 39 H 7.120352 9.737186 9.938517 5.872176 7.468868 40 H 4.915381 7.350853 8.113799 3.694147 5.616508 41 H 6.586030 4.512588 2.588242 2.256095 3.703535 42 H 8.827707 4.507116 2.584710 5.983616 6.025981 43 H 7.277521 2.555261 4.507296 5.756749 5.379092 44 H 4.107162 2.295193 6.117090 3.357882 2.080395 45 H 3.526799 3.831800 6.739166 2.716425 2.043911 46 H 4.207695 4.675072 5.557524 2.569203 5.122013 47 H 3.480659 4.404618 6.602543 3.911531 5.938933 48 H 4.616628 3.535900 4.887645 3.292834 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445083 6.412486 0.000000 9 N 9.187238 11.286032 7.630625 0.000000 10 C 1.319266 1.359560 5.729204 9.974729 0.000000 11 C 2.202693 1.318435 5.644407 11.343440 2.086656 12 C 2.429665 3.600910 3.344614 10.006614 3.469312 13 C 3.282586 4.356159 2.974252 10.028001 4.252065 14 C 4.606270 5.853762 2.479596 10.053846 5.702869 15 C 5.699464 6.843738 3.168306 10.356005 6.710109 16 C 4.722620 6.413077 1.300666 8.886852 5.981885 17 C 6.063015 8.056259 2.307917 7.753812 7.380618 18 C 5.262734 7.371946 1.381135 6.861522 6.567228 19 C 8.257862 10.411229 6.490063 1.157518 9.128487 20 C 5.646122 7.875305 2.466389 5.387254 6.872037 21 C 6.556772 8.807338 3.730868 4.830888 7.746932 22 C 7.279023 9.533140 4.876363 3.507831 8.363878 23 C 7.197550 9.411527 5.083732 2.596176 8.185816 24 C 6.375717 8.542218 4.250995 3.510536 7.358208 25 C 5.544736 7.731743 2.869671 4.834195 6.656994 26 C 3.988888 4.265092 4.440778 11.390507 4.584002 27 C 4.333682 4.299252 5.228580 11.614014 4.653600 28 C 5.404171 4.840022 6.577387 12.945490 5.479046 29 C 6.098793 5.321204 7.231379 14.002397 6.168814 30 C 5.859201 5.289530 6.687662 13.825559 6.115615 31 C 4.871767 4.781378 5.350084 12.581130 5.372555 32 H 2.098721 2.151035 6.354836 9.693521 1.080432 33 H 3.230820 2.148826 6.125837 12.279234 3.148068 34 H 3.145712 4.894204 2.016429 8.195072 4.254621 35 H 5.106457 6.114420 3.321548 10.946514 6.145304 36 H 6.938862 8.957045 3.349986 7.703600 8.245776 37 H 6.922261 9.127541 4.066650 5.637191 8.139975 38 H 8.110613 10.349065 5.836240 3.483979 9.167653 39 H 6.634214 8.688053 4.894492 3.489083 7.492503 40 H 5.128573 7.204090 2.519698 5.651248 6.210458 41 H 4.121983 4.353691 4.999507 10.842397 4.442587 42 H 7.036555 6.029476 8.306979 15.014302 6.979271 43 H 6.656179 5.978979 7.432207 14.713262 6.893944 44 H 3.259955 3.978599 4.038734 10.910524 4.128325 45 H 2.506885 4.192598 2.724869 9.139320 3.744309 46 H 5.565099 6.844480 2.972877 9.620387 6.558379 47 H 6.612045 7.847645 3.467804 10.532239 7.686544 48 H 6.028853 6.828324 4.173141 11.315559 6.889989 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332642 1.550278 0.000000 14 C 4.757850 2.549513 1.560284 0.000000 15 C 5.823325 3.914571 2.549920 1.534528 0.000000 16 C 5.431440 2.956396 2.519686 1.506435 2.483361 17 C 7.213103 4.762441 4.813730 3.913962 4.678802 18 C 6.666185 4.352932 4.273118 3.670950 4.347269 19 C 10.383213 8.933368 8.947510 8.927211 9.260101 20 C 7.384653 5.330330 5.292960 4.938431 5.479222 21 C 8.371005 6.359992 6.527519 6.144267 6.769323 22 C 9.253981 7.440802 7.598714 7.344161 7.883451 23 C 9.254723 7.635130 7.637327 7.540666 7.923053 24 C 8.372293 6.804311 6.617704 6.603148 6.862537 25 C 7.391540 5.607036 5.360105 5.240020 5.551754 26 C 3.205169 2.505047 1.524031 2.531402 3.009771 27 C 3.568184 3.563119 2.535887 3.625757 3.681609 28 C 4.203051 4.693196 3.806574 4.771995 4.693528 29 C 4.523700 5.048763 4.346820 5.122779 5.147419 30 C 4.237500 4.365209 3.842853 4.415301 4.688992 31 C 3.584151 3.090219 2.554047 3.111838 3.649194 32 H 3.129567 4.454426 5.178353 6.606805 7.553478 33 H 1.081597 2.861584 3.525874 4.817424 5.837196 34 H 4.281827 2.622205 1.931531 2.536927 3.106745 35 H 4.895392 2.768314 2.165949 1.093334 2.160867 36 H 8.138500 5.720394 5.872027 4.950007 5.679383 37 H 8.606649 6.502866 6.806572 6.303113 7.046352 38 H 10.092309 8.299536 8.558222 8.276061 8.865660 39 H 8.626480 7.271430 6.969314 7.084830 7.205702 40 H 6.838585 5.127587 4.648682 4.614751 4.772598 41 H 3.859482 3.810869 2.736482 3.877212 3.825175 42 H 5.346919 6.093338 5.429672 6.175236 6.117881 43 H 4.902181 5.042142 4.687620 5.084947 5.405945 44 H 2.748660 1.091605 2.187454 2.818662 4.240887 45 H 3.314488 1.091668 2.179275 2.761070 4.184081 46 H 5.981088 4.192754 2.765393 2.163005 1.091741 47 H 6.787354 4.713556 3.502545 2.171212 1.092239 48 H 5.787574 4.240501 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738447 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026314 2.502250 3.721980 1.400483 22 C 5.972773 4.403665 3.774442 2.455360 2.420822 23 C 6.316137 5.196862 4.265375 1.438659 2.791084 24 C 5.538798 4.937616 3.764483 2.456427 2.420365 25 C 4.154520 3.757126 2.486619 3.724069 1.399826 26 C 3.861389 6.237279 5.764051 10.336338 6.786022 27 C 4.890335 7.259071 6.597026 10.623133 7.434019 28 C 6.140719 8.543346 7.946925 11.972649 8.815745 29 C 6.575366 8.973375 8.566076 12.990124 9.583934 30 C 5.852805 8.173551 7.947323 12.764360 9.096512 31 C 4.503734 6.807739 6.584547 11.501001 7.754047 32 H 6.771835 7.996039 7.091442 8.940597 7.186782 33 H 5.693872 7.604707 7.196165 11.288387 8.065625 34 H 2.522483 4.278932 3.262427 7.142182 3.856184 35 H 2.120273 4.255643 4.327228 9.806257 5.702957 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817356 2.737929 2.724185 4.589582 2.159709 38 H 6.862702 5.071775 4.650708 2.671082 3.405947 39 H 6.184732 5.877936 4.636272 2.673106 3.405342 40 H 3.772839 4.023323 2.683261 4.600322 2.149141 41 H 4.929958 7.191082 6.352625 9.895161 7.004764 42 H 7.641058 10.040353 9.644635 14.016548 10.657952 43 H 6.484419 8.709553 8.627262 13.634091 9.850245 44 H 3.351612 5.078129 4.946089 9.820941 6.065559 45 H 2.564232 3.917493 3.498402 8.054251 4.423312 46 H 2.756048 4.794565 4.179200 8.561152 5.074738 47 H 2.696658 4.495597 4.398071 9.428336 5.583299 48 H 3.437403 5.712056 5.401933 10.235723 6.524969 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043171 9.094187 9.062674 7.972161 6.755443 27 C 8.751716 9.673154 9.446128 8.242695 7.147596 28 C 10.133512 11.059493 10.815942 9.594835 8.519467 29 C 10.860044 11.885016 11.770819 10.608539 9.453278 30 C 10.304276 11.426028 11.472655 10.406404 9.166383 31 C 8.939916 10.082319 10.183416 9.165248 7.896506 32 H 7.977271 8.427338 8.140649 7.360229 6.849282 33 H 9.076995 10.046654 10.108054 9.211243 8.148941 34 H 5.175513 6.058446 5.889975 4.774782 3.598483 35 H 6.796183 8.068377 8.396178 7.547218 6.170877 36 H 2.926052 4.245384 5.259626 5.274998 4.279023 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344039 9.150917 8.790038 7.531567 6.537522 42 H 11.939725 12.955290 12.815453 11.634096 10.498741 43 H 11.007175 12.180931 12.313799 11.297195 10.025307 44 H 7.008910 8.169817 8.492909 7.736941 6.502672 45 H 5.355587 6.449329 6.740484 6.029371 4.845681 46 H 6.432151 7.417529 7.287155 6.130150 4.898606 47 H 6.784381 7.936865 8.077457 7.109389 5.797445 48 H 7.829529 8.930556 8.921514 7.810001 6.527759 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555767 5.486428 6.282382 7.062418 7.116598 33 H 3.026021 3.484131 3.852072 3.854843 3.435923 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739866 4.020295 4.968304 5.018287 4.062169 36 H 7.288120 8.332782 9.610364 10.006601 9.160159 37 H 8.325717 9.172555 10.535585 11.145395 10.466067 38 H 10.066719 10.690417 12.076615 12.870383 12.364812 39 H 8.213253 8.302436 9.607599 10.716214 10.653820 40 H 5.948191 6.225125 7.577956 8.564174 8.370319 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973918 4.898680 4.949039 4.018684 45 H 3.456499 4.470859 5.686999 6.109058 5.412055 46 H 3.350392 3.701915 4.812315 5.528503 5.299696 47 H 4.010667 4.736854 5.666148 6.000048 5.444444 48 H 2.669734 3.181398 3.947196 4.292488 3.923312 31 32 33 34 35 31 C 0.000000 32 H 6.411539 0.000000 33 H 2.987877 4.162497 0.000000 34 H 4.436404 4.880987 4.865391 0.000000 35 H 2.792150 7.124607 4.746488 3.537611 0.000000 36 H 7.798899 8.815406 8.533873 5.318144 5.198804 37 H 9.084059 8.440455 9.244505 5.702700 6.800872 38 H 11.008032 9.191810 10.887730 7.081072 8.937799 39 H 9.484254 7.399717 9.493868 5.053126 8.091921 40 H 7.155990 6.464067 7.559628 2.810548 5.629113 41 H 3.371464 5.128753 4.055782 3.180203 4.515088 42 H 3.388367 7.825362 4.616174 6.935454 6.025880 43 H 2.133801 7.914549 3.969330 6.558044 4.529360 44 H 2.787699 5.163010 2.714190 3.617894 2.592945 45 H 4.094692 4.590172 3.807010 2.510070 3.091213 46 H 4.293676 7.291111 6.156108 2.657923 3.062330 47 H 4.447389 8.528194 6.766043 3.934004 2.517889 48 H 3.119812 7.773028 5.643916 3.751440 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309955 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289129 4.958116 4.298251 0.000000 40 H 4.746983 4.295629 4.958571 2.481846 0.000000 41 H 8.267802 8.877846 10.191200 7.486474 5.567667 42 H 11.068921 12.228531 13.944792 11.703242 9.590488 43 H 9.643823 11.082724 13.086141 11.599289 9.273995 44 H 5.966037 7.004354 8.971546 8.267181 6.075344 45 H 4.825027 5.459945 7.269923 6.604303 4.538130 46 H 5.807173 6.867855 8.445896 6.358189 4.011405 47 H 5.388559 6.974373 8.872171 7.525541 5.128768 48 H 6.710504 8.108407 9.923108 8.076609 5.683659 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945762 4.491571 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530791 6.493088 6.136205 4.755739 4.369450 47 H 4.902368 6.922397 6.029078 4.927152 4.844577 48 H 3.520050 5.196618 4.635340 4.446886 4.747880 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367494 0.0722981 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219127646 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= 0.000002 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000024 0.000009 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3485. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1107 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2944 2736. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000088 -0.000004320 -0.000002147 2 9 -0.000001161 -0.000001846 -0.000000559 3 9 0.000001991 0.000004349 0.000001507 4 8 0.000000741 0.000001280 0.000000380 5 7 -0.000002900 0.000001154 0.000001422 6 7 -0.000002972 0.000001965 0.000001852 7 7 -0.000004090 0.000003237 0.000002887 8 7 0.000000786 -0.000001242 -0.000000985 9 7 0.000001191 0.000001591 0.000000378 10 6 -0.000003717 0.000003224 0.000002771 11 6 -0.000003557 0.000001757 0.000001996 12 6 -0.000002008 -0.000000400 0.000000432 13 6 -0.000000046 0.000000058 0.000000005 14 6 0.000000926 -0.000001547 -0.000000987 15 6 0.000002867 -0.000001168 -0.000001461 16 6 0.000000523 -0.000002251 -0.000001277 17 6 -0.000000081 -0.000003926 -0.000001946 18 6 0.000000432 -0.000002266 -0.000001197 19 6 0.000000965 0.000000968 -0.000000002 20 6 0.000000604 -0.000001447 -0.000000880 21 6 -0.000000147 -0.000002268 -0.000000966 22 6 0.000000161 -0.000001540 -0.000000789 23 6 0.000000931 0.000000108 -0.000000188 24 6 0.000001624 0.000000920 0.000000124 25 6 0.000001561 0.000000105 -0.000000391 26 6 0.000000236 0.000000663 0.000000234 27 6 0.000001013 0.000002237 0.000000814 28 6 0.000001171 0.000002823 0.000001045 29 6 0.000000591 0.000001878 0.000000712 30 6 -0.000000231 0.000000273 0.000000246 31 6 -0.000000366 -0.000000290 -0.000000023 32 1 -0.000004067 0.000004212 0.000003333 33 1 -0.000003503 0.000001339 0.000001749 34 1 0.000000691 0.000000857 0.000000206 35 1 0.000000343 -0.000002484 -0.000001321 36 1 -0.000000272 -0.000004902 -0.000002308 37 1 -0.000000921 -0.000003446 -0.000001434 38 1 -0.000000589 -0.000002077 -0.000000886 39 1 0.000002312 0.000002178 0.000000329 40 1 0.000002045 0.000000770 -0.000000292 41 1 0.000001515 0.000003035 0.000001018 42 1 0.000000738 0.000002365 0.000000934 43 1 -0.000000718 -0.000000531 -0.000000041 44 1 -0.000002606 -0.000001283 0.000000185 45 1 -0.000002184 -0.000000849 0.000000257 46 1 0.000003449 -0.000000203 -0.000001177 47 1 0.000003513 -0.000002279 -0.000002213 48 1 0.000003125 -0.000000778 -0.000001346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004902 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000034 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -3.59D-11 DEPred=-2.63D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.02675483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85650 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 -0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 -0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 -0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16298 A42 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10563 -0.00000 0.00000 -0.00000 -0.00000 2.10563 A52 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12474 A78 2.07846 0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 -0.00000 0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A81 2.07971 0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D2 3.12150 0.00000 0.00000 -0.00000 -0.00000 3.12149 D3 0.00742 0.00000 0.00000 0.00000 0.00000 0.00743 D4 -3.11002 -0.00000 0.00000 -0.00000 -0.00000 -3.11002 D5 1.18026 -0.00000 0.00000 -0.00001 -0.00001 1.18025 D6 -0.94346 -0.00000 0.00000 -0.00001 -0.00001 -0.94347 D7 -3.03980 0.00000 0.00000 -0.00001 -0.00001 -3.03980 D8 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D9 3.08010 -0.00000 0.00000 0.00000 0.00000 3.08010 D10 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 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0.00037 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.581869D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963374 7.933918 6.651608 2 9 0 -2.033468 10.791921 2.892966 3 9 0 2.330410 9.570811 -0.073288 4 8 0 1.107531 8.410804 4.416107 5 7 0 1.140014 11.152594 5.064393 6 7 0 2.168787 10.875858 5.890092 7 7 0 2.738553 12.508513 4.434599 8 7 0 -0.478886 7.355822 6.488330 9 7 0 3.707029 4.241778 12.056749 10 6 0 3.100325 11.713467 5.476437 11 6 0 1.500091 12.121385 4.200902 12 6 0 -0.086678 10.387060 5.130340 13 6 0 -0.047049 9.169776 4.171168 14 6 0 -1.327781 8.298338 4.357734 15 6 0 -1.293639 7.068929 3.440038 16 6 0 -1.457896 7.852531 5.790798 17 6 0 -2.195297 7.250062 8.027560 18 6 0 -0.874487 7.014096 7.766710 19 6 0 2.936094 4.714072 11.333945 20 6 0 0.108856 6.431825 8.698277 21 6 0 -0.140737 6.388269 10.075651 22 6 0 0.780863 5.823546 10.943000 23 6 0 1.975865 5.299605 10.436811 24 6 0 2.241309 5.347052 9.064443 25 6 0 1.310584 5.910836 8.204383 26 6 0 0.048634 9.668732 2.734311 27 6 0 1.163725 9.371487 1.952145 28 6 0 1.248223 9.869676 0.660839 29 6 0 0.260969 10.664967 0.101233 30 6 0 -0.856141 10.968350 0.872984 31 6 0 -0.940065 10.468445 2.161408 32 1 0 4.072633 11.757293 5.945509 33 1 0 0.833767 12.504650 3.439999 34 1 0 1.010897 8.011536 5.298129 35 1 0 -2.196970 8.913827 4.110626 36 1 0 -2.752126 7.041992 8.928883 37 1 0 -1.053430 6.815225 10.477727 38 1 0 0.587703 5.792796 12.009293 39 1 0 3.170553 4.941168 8.680843 40 1 0 1.505632 5.946062 7.138837 41 1 0 1.961083 8.762082 2.357462 42 1 0 0.371478 11.034101 -0.911199 43 1 0 -1.661399 11.585916 0.492863 44 1 0 -0.929892 11.037462 4.890399 45 1 0 -0.180527 10.044642 6.162658 46 1 0 -0.400396 6.477147 3.649346 47 1 0 -2.176710 6.447469 3.604232 48 1 0 -1.274021 7.375117 2.391679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812514 0.000000 3 F 8.713656 5.416014 0.000000 4 O 4.668742 4.225583 4.795385 0.000000 5 N 5.451323 3.862146 5.505892 2.817577 0.000000 6 N 5.964394 5.162244 6.106650 3.061925 1.347863 7 N 7.638980 5.300520 5.396084 4.410418 2.188717 8 N 2.556078 5.210580 7.473497 2.814927 4.366225 9 N 9.345680 12.642492 13.320341 9.083919 10.160807 10 C 7.241164 5.820601 5.998599 4.000388 2.080186 11 C 6.592675 3.995524 5.046143 3.737489 1.346784 12 C 4.075235 2.993283 5.795371 2.416992 1.447469 13 C 4.023043 2.865487 4.881450 1.403242 2.477608 14 C 2.840744 2.976826 5.885194 2.438607 3.838771 15 C 3.721613 3.835010 5.633525 2.918726 5.023696 16 C 1.736111 4.167580 7.189663 2.963589 4.262302 17 C 1.717803 6.239792 9.565127 5.029771 5.927430 18 C 2.540270 6.274439 8.847245 4.135908 5.337407 19 C 8.191179 11.527659 12.412886 8.053940 9.164484 20 C 3.985440 7.569783 9.577520 4.821897 6.045996 21 C 4.698977 8.635134 10.919529 6.138343 7.032199 22 C 6.073634 9.869562 11.738896 7.028580 7.942655 23 C 6.757474 10.156273 11.350378 6.832455 7.988680 24 C 6.293042 9.274020 10.067085 5.681466 7.135655 25 C 4.977016 7.951026 9.107980 4.543358 6.112664 26 C 5.237078 2.371049 3.619214 2.352038 2.970226 27 C 6.417515 3.622820 2.345904 2.645218 3.585944 28 C 7.574564 4.074608 1.341414 4.031146 4.587906 29 C 7.795026 3.615845 2.347386 4.941261 5.063937 30 C 6.858622 2.344686 3.605920 4.790696 4.646127 31 C 5.538908 1.354749 4.061480 3.675623 3.636222 32 H 8.038791 6.894523 6.636413 4.725451 3.121263 33 H 6.754576 3.384336 4.815656 4.217500 2.135532 34 H 4.199138 4.773207 5.746702 0.972994 3.152388 35 H 2.829167 2.244251 6.199511 3.356499 4.130039 36 H 2.454820 7.142179 10.642659 6.093911 6.854202 37 H 4.420243 8.619929 11.417861 6.630148 7.275174 38 H 6.774905 10.722369 12.778857 8.048643 8.790001 39 H 7.120352 9.737179 9.938523 5.872172 7.468843 40 H 4.915382 7.350850 8.113804 3.694143 5.616491 41 H 6.586032 4.512588 2.588241 2.256095 3.703536 42 H 8.827708 4.507116 2.584710 5.983615 6.025977 43 H 7.277524 2.555261 4.507296 5.756748 5.379086 44 H 4.107175 2.295193 6.117093 3.357882 2.080394 45 H 3.526821 3.831801 6.739165 2.716424 2.043911 46 H 4.207685 4.675073 5.557523 2.569202 5.122014 47 H 3.480642 4.404620 6.602541 3.911530 5.938934 48 H 4.616618 3.535901 4.887644 3.292833 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445078 6.412484 0.000000 9 N 9.187213 11.286011 7.630626 0.000000 10 C 1.319266 1.359560 5.729201 9.974706 0.000000 11 C 2.202693 1.318435 5.644402 11.343418 2.086656 12 C 2.429665 3.600909 3.344603 10.006591 3.469312 13 C 3.282582 4.356161 2.974248 10.027994 4.252065 14 C 4.606270 5.853764 2.479597 10.053847 5.702870 15 C 5.699462 6.843742 3.168314 10.356021 6.710109 16 C 4.722626 6.413082 1.300666 8.886852 5.981891 17 C 6.063036 8.056274 2.307917 7.753812 7.380639 18 C 5.262739 7.371950 1.381135 6.861521 6.567235 19 C 8.257839 10.411211 6.490063 1.157518 9.128467 20 C 5.646118 7.875303 2.466389 5.387253 6.872036 21 C 6.556772 8.807336 3.730868 4.830888 7.746934 22 C 7.279015 9.533132 4.876363 3.507830 8.363874 23 C 7.197532 9.411514 5.083732 2.596176 8.185802 24 C 6.375693 8.542203 4.250997 3.510536 7.358188 25 C 5.544718 7.731734 2.869673 4.834194 6.656981 26 C 3.988879 4.265091 4.440776 11.390503 4.583995 27 C 4.333671 4.299255 5.228580 11.614015 4.653592 28 C 5.404158 4.840022 6.577387 12.945491 5.479036 29 C 6.098781 5.321197 7.231379 14.002395 6.168801 30 C 5.859191 5.289521 6.687660 13.825553 6.115603 31 C 4.871758 4.781370 5.350081 12.581123 5.372545 32 H 2.098721 2.151035 6.354835 9.693497 1.080432 33 H 3.230820 2.148826 6.125832 12.279213 3.148068 34 H 3.145706 4.894209 2.016431 8.195069 4.254620 35 H 5.106457 6.114419 3.321547 10.946512 6.145304 36 H 6.938888 8.957064 3.349986 7.703599 8.245801 37 H 6.922270 9.127544 4.066649 5.637190 8.139985 38 H 8.110608 10.349058 5.836239 3.483978 9.167651 39 H 6.634182 8.688033 4.894494 3.489083 7.492475 40 H 5.128550 7.204079 2.519701 5.651248 6.210441 41 H 4.121973 4.353700 4.999508 10.842401 4.442583 42 H 7.036542 6.029469 8.306979 15.014302 6.979258 43 H 6.656169 5.978967 7.432204 14.713254 6.893931 44 H 3.259956 3.978597 4.038720 10.910496 4.128325 45 H 2.506888 4.192598 2.724855 9.139291 3.744311 46 H 5.565097 6.844487 2.972888 9.620408 6.558380 47 H 6.612044 7.847648 3.467814 10.532261 7.686545 48 H 6.028848 6.828326 4.173148 11.315576 6.889986 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332646 1.550278 0.000000 14 C 4.757851 2.549513 1.560284 0.000000 15 C 5.823329 3.914571 2.549920 1.534528 0.000000 16 C 5.431443 2.956396 2.519687 1.506435 2.483361 17 C 7.213113 4.762449 4.813734 3.913962 4.678798 18 C 6.666185 4.352928 4.273118 3.670950 4.347273 19 C 10.383193 8.933346 8.947503 8.927212 9.260116 20 C 7.384647 5.330318 5.292957 4.938432 5.479231 21 C 8.370998 6.359981 6.527517 6.144267 6.769330 22 C 9.253970 7.440787 7.598710 7.344161 7.883462 23 C 9.254707 7.635111 7.637322 7.540667 7.923067 24 C 8.372277 6.804291 6.617699 6.603151 6.862554 25 C 7.391529 5.607019 5.360100 5.240023 5.551769 26 C 3.205172 2.505047 1.524031 2.531402 3.009771 27 C 3.568191 3.563119 2.535887 3.625756 3.681608 28 C 4.203056 4.693196 3.806574 4.771995 4.693527 29 C 4.523700 5.048763 4.346820 5.122779 5.147419 30 C 4.237495 4.365209 3.842853 4.415301 4.688993 31 C 3.584147 3.090218 2.554047 3.111838 3.649195 32 H 3.129567 4.454426 5.178351 6.606805 7.553477 33 H 1.081597 2.861583 3.525881 4.817426 5.837202 34 H 4.281831 2.622201 1.931530 2.536930 3.106750 35 H 4.895390 2.768315 2.165949 1.093334 2.160866 36 H 8.138513 5.720404 5.872032 4.950007 5.679377 37 H 8.606645 6.502858 6.806570 6.303111 7.046355 38 H 10.092297 8.299521 8.558218 8.276060 8.865669 39 H 8.626461 7.271408 6.969308 7.084834 7.205721 40 H 6.838575 5.127570 4.648678 4.614755 4.772615 41 H 3.859495 3.810870 2.736482 3.877211 3.825173 42 H 5.346918 6.093338 5.429672 6.175236 6.117881 43 H 4.902173 5.042141 4.687621 5.084948 5.405947 44 H 2.748657 1.091605 2.187454 2.818661 4.240886 45 H 3.314487 1.091668 2.179275 2.761073 4.184082 46 H 5.981095 4.192754 2.765393 2.163005 1.091741 47 H 6.787356 4.713557 3.502545 2.171212 1.092239 48 H 5.787577 4.240501 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431016 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403665 3.774442 2.455359 2.420822 23 C 6.316137 5.196861 4.265375 1.438658 2.791084 24 C 5.538799 4.937615 3.764483 2.456426 2.420365 25 C 4.154522 3.757126 2.486619 3.724069 1.399826 26 C 3.861389 6.237281 5.764051 10.336333 6.786021 27 C 4.890335 7.259073 6.597028 10.623134 7.434020 28 C 6.140719 8.543348 7.946927 11.972650 8.815747 29 C 6.575366 8.973377 8.566077 12.990122 9.583934 30 C 5.852805 8.173553 7.947322 12.764354 9.096509 31 C 4.503735 6.807741 6.584546 11.500994 7.754044 32 H 6.771842 7.996063 7.091452 8.940577 7.186784 33 H 5.693872 7.604712 7.196162 11.288369 8.065618 34 H 2.522487 4.278939 3.262431 7.142179 3.856186 35 H 2.120273 4.255642 4.327227 9.806255 5.702956 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737930 2.724184 4.589581 2.159709 38 H 6.862701 5.071776 4.650707 2.671082 3.405947 39 H 6.184734 5.877935 4.636272 2.673106 3.405342 40 H 3.772841 4.023323 2.683261 4.600321 2.149141 41 H 4.929958 7.191085 6.352628 9.895164 7.004768 42 H 7.641058 10.040354 9.644635 14.016547 10.657952 43 H 6.484419 8.709554 8.627260 13.634084 9.850242 44 H 3.351610 5.078132 4.946080 9.820916 6.065543 45 H 2.564235 3.917504 3.498397 8.054224 4.423297 46 H 2.756049 4.794562 4.179206 8.561172 5.074751 47 H 2.696658 4.495591 4.398076 9.428356 5.583310 48 H 3.437403 5.712053 5.401937 10.235739 6.524977 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407411 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043169 9.094184 9.062670 7.972159 6.755441 27 C 8.751717 9.673155 9.446129 8.242696 7.147597 28 C 10.133513 11.059495 10.815944 9.594838 8.519469 29 C 10.860043 11.885014 11.770818 10.608539 9.453279 30 C 10.304272 11.426023 11.472651 10.406401 9.166382 31 C 8.939911 10.082313 10.183411 9.165244 7.896503 32 H 7.977278 8.427337 8.140636 7.360209 6.849269 33 H 9.076985 10.046640 10.108038 9.211230 8.148932 34 H 5.175516 6.058447 5.889973 4.774778 3.598481 35 H 6.796180 8.068374 8.396176 7.547219 6.170878 36 H 2.926053 4.245384 5.259625 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344044 9.150921 8.790042 7.531570 6.537525 42 H 11.939723 12.955289 12.815453 11.634098 10.498743 43 H 11.007169 12.180924 12.313793 11.297191 10.025305 44 H 7.008894 8.169796 8.492885 7.736919 6.502654 45 H 5.355573 6.449309 6.740459 6.029345 4.845658 46 H 6.432163 7.417544 7.287174 6.130171 4.898625 47 H 6.784390 7.936878 8.077475 7.109410 5.797463 48 H 7.829535 8.930566 8.921528 7.810017 6.527773 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555759 5.486417 6.282367 7.062402 7.116584 33 H 3.026031 3.484149 3.852090 3.854853 3.435924 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739865 4.020294 4.968303 5.018286 4.062168 36 H 7.288123 8.332785 9.610367 10.006603 9.160161 37 H 8.325715 9.172557 10.535586 11.145393 10.466062 38 H 10.066715 10.690418 12.076615 12.870380 12.364805 39 H 8.213250 8.302437 9.607601 10.716215 10.653818 40 H 5.948190 6.225127 7.577959 8.564176 8.370320 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734895 3.973920 4.898682 4.949042 4.018686 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350393 3.701914 4.812314 5.528503 5.299697 47 H 4.010667 4.736853 5.666148 6.000048 5.444445 48 H 2.669735 3.181398 3.947195 4.292488 3.923313 31 32 33 34 35 31 C 0.000000 32 H 6.411528 0.000000 33 H 2.987877 4.162497 0.000000 34 H 4.436403 4.880986 4.865398 0.000000 35 H 2.792150 7.124607 4.746485 3.537613 0.000000 36 H 7.798902 8.815436 8.533880 5.318151 5.198804 37 H 9.084053 8.440471 9.244495 5.702704 6.800867 38 H 11.008024 9.191813 10.887714 7.081074 8.937795 39 H 9.484250 7.399686 9.493855 5.053121 8.091923 40 H 7.155989 6.464049 7.559622 2.810543 5.629117 41 H 3.371464 5.128744 4.055804 3.180203 4.515087 42 H 3.388367 7.825344 4.616184 6.935454 6.025879 43 H 2.133801 7.914534 3.969325 6.558044 4.529360 44 H 2.787701 5.163010 2.714184 3.617890 2.592944 45 H 4.094693 4.590174 3.807007 2.510064 3.091217 46 H 4.293677 7.291111 6.156117 2.657929 3.062330 47 H 4.447390 8.528194 6.766047 3.934010 2.517889 48 H 3.119813 7.773023 5.643923 3.751444 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309958 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746982 4.295629 4.958571 2.481845 0.000000 41 H 8.267806 8.877851 10.191205 7.486477 5.567669 42 H 11.068923 12.228529 13.944789 11.703244 9.590491 43 H 9.643825 11.082717 13.086132 11.599286 9.273996 44 H 5.966043 7.004340 8.971525 8.267158 6.075327 45 H 4.825042 5.459937 7.269905 6.604275 4.538107 46 H 5.807168 6.867862 8.445909 6.358213 4.011426 47 H 5.388550 6.974377 8.872182 7.525566 5.128790 48 H 6.710499 8.108409 9.923117 8.076628 5.683676 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466638 5.945765 4.491573 0.000000 45 H 4.550930 7.164021 6.059297 1.779292 0.000000 46 H 3.530789 6.493088 6.136206 4.755738 4.369451 47 H 4.902366 6.922397 6.029079 4.927151 4.844579 48 H 3.520048 5.196618 4.635342 4.446886 4.747881 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367494 0.0722982 0.0649761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1220109042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000021 -0.000007 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1828. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1278 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1828. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2039 1008. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000016 -0.000004241 -0.000002086 2 9 -0.000001220 -0.000001840 -0.000000547 3 9 0.000001963 0.000004390 0.000001570 4 8 0.000000784 0.000001295 0.000000443 5 7 -0.000002973 0.000001087 0.000001395 6 7 -0.000003016 0.000002211 0.000002044 7 7 -0.000004047 0.000003072 0.000002835 8 7 0.000000776 -0.000001577 -0.000000765 9 7 0.000001188 0.000001504 0.000000342 10 6 -0.000003696 0.000003269 0.000002802 11 6 -0.000003513 0.000001695 0.000001956 12 6 -0.000001853 -0.000000460 0.000000363 13 6 -0.000000090 0.000000060 0.000000039 14 6 0.000000987 -0.000001581 -0.000001096 15 6 0.000002853 -0.000001152 -0.000001443 16 6 0.000000559 -0.000002216 -0.000001229 17 6 0.000000152 -0.000003837 -0.000001886 18 6 0.000000472 -0.000002253 -0.000001333 19 6 0.000001278 0.000000854 0.000000332 20 6 0.000000580 -0.000001430 -0.000000904 21 6 -0.000000148 -0.000002192 -0.000001220 22 6 -0.000000144 -0.000001403 -0.000000733 23 6 0.000000877 0.000000098 -0.000000263 24 6 0.000001602 0.000000940 -0.000000208 25 6 0.000001347 0.000000205 -0.000000372 26 6 0.000000231 0.000000605 0.000000240 27 6 0.000001124 0.000002244 0.000000762 28 6 0.000001143 0.000002837 0.000001015 29 6 0.000000639 0.000001853 0.000000706 30 6 -0.000000223 0.000000232 0.000000191 31 6 -0.000000454 -0.000000256 -0.000000053 32 1 -0.000004078 0.000004246 0.000003366 33 1 -0.000003496 0.000001325 0.000001673 34 1 0.000000648 0.000000858 0.000000213 35 1 0.000000295 -0.000002439 -0.000001351 36 1 -0.000000255 -0.000004845 -0.000002346 37 1 -0.000000870 -0.000003448 -0.000001418 38 1 -0.000000564 -0.000002098 -0.000000797 39 1 0.000002369 0.000002119 0.000000343 40 1 0.000002057 0.000000759 -0.000000231 41 1 0.000001522 0.000003081 0.000001039 42 1 0.000000727 0.000002350 0.000000953 43 1 -0.000000741 -0.000000561 -0.000000042 44 1 -0.000002706 -0.000001227 0.000000131 45 1 -0.000002191 -0.000000882 0.000000302 46 1 0.000003472 -0.000000202 -0.000001162 47 1 0.000003510 -0.000002275 -0.000002204 48 1 0.000003137 -0.000000773 -0.000001363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004845 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000450 RMS 0.000000103 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 1.50D-11 DEPred=-5.58D-12 R=-2.69D+00 Trust test=-2.69D+00 RLast= 5.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.70139854D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -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 0.000277 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-8.500621D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963339 7.934029 6.651655 2 9 0 -2.033492 10.791880 2.892919 3 9 0 2.330446 9.570807 -0.073264 4 8 0 1.107540 8.410855 4.416139 5 7 0 1.139973 11.152645 5.064389 6 7 0 2.168720 10.875950 5.890136 7 7 0 2.738527 12.508543 4.434591 8 7 0 -0.478881 7.355818 6.488335 9 7 0 3.707006 4.241631 12.056693 10 6 0 3.100267 11.713546 5.476476 11 6 0 1.500075 12.121399 4.200867 12 6 0 -0.086713 10.387100 5.130322 13 6 0 -0.047052 9.169799 4.171173 14 6 0 -1.327770 8.298342 4.357743 15 6 0 -1.293597 7.068917 3.440071 16 6 0 -1.457884 7.852559 5.790815 17 6 0 -2.195264 7.250163 8.027603 18 6 0 -0.874471 7.014131 7.766729 19 6 0 2.936078 4.713958 11.333903 20 6 0 0.108865 6.431825 8.698281 21 6 0 -0.140708 6.388276 10.075658 22 6 0 0.780884 5.823517 10.942992 23 6 0 1.975858 5.299531 10.436785 24 6 0 2.241283 5.346971 9.064413 25 6 0 1.310566 5.910792 8.204368 26 6 0 0.048635 9.668730 2.734307 27 6 0 1.163742 9.371494 1.952159 28 6 0 1.248243 9.869661 0.660845 29 6 0 0.260980 10.664922 0.101213 30 6 0 -0.856146 10.968295 0.872947 31 6 0 -0.940074 10.468413 2.161379 32 1 0 4.072559 11.757399 5.945581 33 1 0 0.833777 12.504627 3.439924 34 1 0 1.010893 8.011576 5.298155 35 1 0 -2.196968 8.913811 4.110618 36 1 0 -2.752084 7.042134 8.928941 37 1 0 -1.053379 6.815265 10.477749 38 1 0 0.587739 5.792771 12.009288 39 1 0 3.170506 4.941053 8.680798 40 1 0 1.505599 5.946013 7.138819 41 1 0 1.961108 8.762114 2.357497 42 1 0 0.371492 11.034040 -0.911224 43 1 0 -1.661413 11.585837 0.492806 44 1 0 -0.929930 11.037488 4.890354 45 1 0 -0.180578 10.044699 6.162645 46 1 0 -0.400346 6.477155 3.649398 47 1 0 -2.176659 6.447444 3.604268 48 1 0 -1.273974 7.375085 2.391706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812486 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668721 4.225584 4.795386 0.000000 5 N 5.451245 3.862164 5.505899 2.817569 0.000000 6 N 5.964297 5.162263 6.106693 3.061938 1.347864 7 N 7.638903 5.300551 5.396071 4.410386 2.188717 8 N 2.556078 5.210600 7.473492 2.814930 4.366257 9 N 9.345681 12.642541 13.320320 9.083927 10.160910 10 C 7.241072 5.820628 5.998631 4.000381 2.080187 11 C 6.592609 3.995553 5.046111 3.737454 1.346784 12 C 4.075167 2.993287 5.795369 2.416991 1.447469 13 C 4.023015 2.865488 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438607 3.838769 15 C 3.721656 3.835006 5.633531 2.918727 5.023695 16 C 1.736110 4.167581 7.189662 2.963584 4.262291 17 C 1.717803 6.239784 9.565119 5.029752 5.927378 18 C 2.540270 6.274451 8.847235 4.135899 5.337408 19 C 8.191180 11.527704 12.412866 8.053947 9.164578 20 C 3.985440 7.569808 9.577507 4.821893 6.046031 21 C 4.698979 8.635166 10.919511 6.138331 7.032224 22 C 6.073635 9.869601 11.738877 7.028573 7.942703 23 C 6.757474 10.156313 11.350360 6.832459 7.988760 24 C 6.293040 9.274053 10.067069 5.681479 7.135749 25 C 4.977014 7.951052 9.107967 4.543370 6.112740 26 C 5.237059 2.371049 3.619213 2.352039 2.970236 27 C 6.417504 3.622820 2.345904 2.645219 3.585950 28 C 7.574556 4.074608 1.341414 4.031147 4.587916 29 C 7.795017 3.615845 2.347386 4.941261 5.063952 30 C 6.858608 2.344686 3.605920 4.790697 4.646145 31 C 5.538888 1.354749 4.061480 3.675624 3.636239 32 H 8.038692 6.894550 6.636464 4.725451 3.121264 33 H 6.754530 3.384368 4.815580 4.217454 2.135533 34 H 4.199107 4.773209 5.746700 0.972994 3.152399 35 H 2.829163 2.244250 6.199515 3.356499 4.130040 36 H 2.454819 7.142165 10.642650 6.093889 6.854135 37 H 4.420246 8.619961 11.417844 6.630128 7.275172 38 H 6.774907 10.722412 12.778836 8.048632 8.790041 39 H 7.120350 9.737212 9.938507 5.872195 7.468959 40 H 4.915379 7.350868 8.113794 3.694169 5.616579 41 H 6.586023 4.512588 2.588242 2.256096 3.703534 42 H 8.827701 4.507116 2.584710 5.983616 6.025992 43 H 7.277509 2.555260 4.507296 5.756749 5.379107 44 H 4.107115 2.295194 6.117083 3.357881 2.080396 45 H 3.526729 3.831798 6.739167 2.716428 2.043909 46 H 4.207726 4.675070 5.557529 2.569204 5.122010 47 H 3.480713 4.404615 6.602547 3.911531 5.938932 48 H 4.616658 3.535897 4.887650 3.292834 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445105 6.412500 0.000000 9 N 9.187326 11.286109 7.630624 0.000000 10 C 1.319266 1.359559 5.729219 9.974814 0.000000 11 C 2.202693 1.318435 5.644425 11.343513 2.086657 12 C 2.429665 3.600909 3.344647 10.006683 3.469312 13 C 3.282595 4.356151 2.974264 10.028022 4.252068 14 C 4.606271 5.853757 2.479593 10.053840 5.702867 15 C 5.699470 6.843729 3.168278 10.355953 6.710110 16 C 4.722607 6.413065 1.300666 8.886851 5.981870 17 C 6.062958 8.056215 2.307917 7.753814 7.380562 18 C 5.262724 7.371938 1.381134 6.861522 6.567214 19 C 8.257941 10.411296 6.490062 1.157518 9.128562 20 C 5.646143 7.875321 2.466388 5.387254 6.872051 21 C 6.556773 8.807344 3.730869 4.830889 7.746928 22 C 7.279047 9.533165 4.876364 3.507832 8.363898 23 C 7.197615 9.411581 5.083731 2.596176 8.185875 24 C 6.375807 8.542284 4.250992 3.510536 7.358289 25 C 5.544808 7.731792 2.869667 4.834194 6.657055 26 C 3.988909 4.265093 4.440784 11.390521 4.584018 27 C 4.333709 4.299244 5.228580 11.614013 4.653617 28 C 5.404200 4.840021 6.577386 12.945486 5.479070 29 C 6.098822 5.321216 7.231382 14.002402 6.168842 30 C 5.859226 5.289551 6.687668 13.825576 6.115643 31 C 4.871787 4.781394 5.350093 12.581153 5.372577 32 H 2.098721 2.151035 6.354849 9.693611 1.080432 33 H 3.230820 2.148826 6.125857 12.279303 3.148068 34 H 3.145734 4.894198 2.016426 8.195081 4.254629 35 H 5.106457 6.114423 3.321551 10.946520 6.145306 36 H 6.938789 8.956987 3.349986 7.703603 8.245703 37 H 6.922231 9.127526 4.066653 5.637191 8.139943 38 H 8.110625 10.349083 5.836241 3.483979 9.167661 39 H 6.634333 8.688141 4.894488 3.489082 7.492615 40 H 5.128667 7.204149 2.519691 5.651248 6.210539 41 H 4.122008 4.353669 4.999504 10.842386 4.442597 42 H 7.036584 6.029490 8.306981 15.014305 6.979302 43 H 6.656202 5.979007 7.432215 14.713286 6.893974 44 H 3.259952 3.978605 4.038772 10.910604 4.128327 45 H 2.506879 4.192598 2.724911 9.139405 3.744305 46 H 5.565106 6.844465 2.972841 9.620318 6.558377 47 H 6.612047 7.847637 3.467771 10.532170 7.686543 48 H 6.028865 6.828319 4.173118 11.315506 6.889996 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332630 1.550278 0.000000 14 C 4.757844 2.549512 1.560283 0.000000 15 C 5.823314 3.914570 2.549920 1.534528 0.000000 16 C 5.431432 2.956393 2.519684 1.506435 2.483361 17 C 7.213070 4.762415 4.813717 3.913962 4.678814 18 C 6.666185 4.352944 4.273119 3.670948 4.347256 19 C 10.383279 8.933433 8.947530 8.927206 9.260052 20 C 7.384676 5.330364 5.292969 4.938428 5.479193 21 C 8.371023 6.360020 6.527525 6.144267 6.769301 22 C 9.254015 7.440843 7.598725 7.344159 7.883420 23 C 9.254778 7.635188 7.637345 7.540661 7.923009 24 C 8.372355 6.804376 6.617725 6.603140 6.862485 25 C 7.391588 5.607092 5.360123 5.240012 5.551706 26 C 3.205162 2.505047 1.524031 2.531403 3.009771 27 C 3.568163 3.563119 2.535887 3.625758 3.681611 28 C 4.203035 4.693195 3.806573 4.771996 4.693530 29 C 4.523698 5.048763 4.346820 5.122780 5.147420 30 C 4.237509 4.365210 3.842853 4.415302 4.688992 31 C 3.584160 3.090220 2.554047 3.111838 3.649193 32 H 3.129568 4.454426 5.178358 6.606804 7.553481 33 H 1.081597 2.861586 3.525856 4.817418 5.837180 34 H 4.281820 2.622217 1.931532 2.536918 3.106728 35 H 4.895395 2.768312 2.165949 1.093334 2.160867 36 H 8.138456 5.720358 5.872011 4.950008 5.679401 37 H 8.606650 6.502878 6.806573 6.303116 7.046343 38 H 10.092339 8.299573 8.558231 8.276061 8.865633 39 H 8.626557 7.271505 6.969340 7.084820 7.205639 40 H 6.838639 5.127648 4.648704 4.614738 4.772541 41 H 3.859451 3.810868 2.736482 3.877214 3.825179 42 H 5.346918 6.093338 5.429672 6.175237 6.117883 43 H 4.902199 5.042143 4.687620 5.084947 5.405944 44 H 2.748669 1.091606 2.187454 2.818665 4.240888 45 H 3.314491 1.091668 2.179275 2.761065 4.184077 46 H 5.981071 4.192752 2.765393 2.163005 1.091741 47 H 6.787346 4.713555 3.502545 2.171211 1.092239 48 H 5.787565 4.240500 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610191 5.704017 0.000000 20 C 3.595350 2.535448 1.474387 4.229741 0.000000 21 C 4.715820 3.026314 2.502250 3.721980 1.400482 22 C 5.972773 4.403665 3.774442 2.455360 2.420821 23 C 6.316136 5.196863 4.265376 1.438659 2.791084 24 C 5.538795 4.937617 3.764482 2.456427 2.420365 25 C 4.154517 3.757127 2.486618 3.724069 1.399826 26 C 3.861388 6.237270 5.764051 10.336350 6.786027 27 C 4.890333 7.259062 6.597021 10.623132 7.434015 28 C 6.140718 8.543339 7.946921 11.972645 8.815741 29 C 6.575366 8.973370 8.566076 12.990129 9.583935 30 C 5.852805 8.173546 7.947325 12.764376 9.096519 31 C 4.503735 6.807733 6.584551 11.501022 7.754057 32 H 6.771819 7.995974 7.091423 8.940674 7.186791 33 H 5.693869 7.604689 7.196173 11.288450 8.065652 34 H 2.522471 4.278911 3.262415 7.142190 3.856180 35 H 2.120274 4.255643 4.327231 9.806262 5.702961 36 H 3.489925 1.079692 2.208382 6.599957 2.934401 37 H 4.817360 2.737928 2.724186 4.589582 2.159709 38 H 6.862704 5.071775 4.650708 2.671083 3.405947 39 H 6.184728 5.877937 4.636271 2.673106 3.405342 40 H 3.772832 4.023324 2.683259 4.600322 2.149140 41 H 4.929956 7.191073 6.352617 9.895150 7.004755 42 H 7.641058 10.040349 9.644634 14.016550 10.657952 43 H 6.484419 8.709549 8.627267 13.634113 9.850256 44 H 3.351617 5.078113 4.946111 9.821017 6.065602 45 H 2.564224 3.917456 3.498416 8.054331 4.423356 46 H 2.756046 4.794576 4.179180 8.561087 5.074699 47 H 2.696659 4.495620 4.398057 9.428272 5.583263 48 H 3.437403 5.712067 5.401921 10.235674 6.524942 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426709 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043175 9.094194 9.062684 7.972173 6.755452 27 C 8.751709 9.673148 9.446125 8.242696 7.147596 28 C 10.133506 11.059487 10.815938 9.594832 8.519464 29 C 10.860046 11.885019 11.770823 10.608541 9.453280 30 C 10.304287 11.426042 11.472669 10.406415 9.166391 31 C 8.939928 10.082335 10.183435 9.165264 7.896518 32 H 7.977257 8.427348 8.140707 7.360317 6.849346 33 H 9.077023 10.046695 10.108107 9.211297 8.148983 34 H 5.175503 6.058440 5.889980 4.774796 3.598496 35 H 6.796193 8.068386 8.396183 7.547218 6.170876 36 H 2.926051 4.245385 5.259629 5.275002 4.279026 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406645 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150989 40 H 3.395725 3.874526 3.393473 2.146624 1.083823 41 H 8.344025 9.150902 8.790028 7.531562 6.537518 42 H 11.939726 12.955292 12.815455 11.634097 10.498740 43 H 11.007191 12.180950 12.313818 11.297209 10.025317 44 H 7.008953 8.169872 8.492976 7.737011 6.502732 45 H 5.355622 6.449380 6.740557 6.029453 4.845754 46 H 6.432117 7.417483 7.287096 6.130082 4.898544 47 H 6.784356 7.936826 8.077400 7.109320 5.797383 48 H 7.829508 8.930526 8.921470 7.809948 6.527713 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555788 5.486455 6.282416 7.062456 7.116631 33 H 3.025997 3.484085 3.852027 3.854815 3.435917 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020297 4.968306 5.018289 4.062170 36 H 7.288108 8.332772 9.610356 10.006594 9.160151 37 H 8.325719 9.172547 10.535579 11.145398 10.466078 38 H 10.066725 10.690410 12.076608 12.870387 12.364827 39 H 8.213267 8.302439 9.607597 10.716216 10.653831 40 H 5.948201 6.225129 7.577955 8.564174 8.370323 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734890 3.973913 4.898674 4.949034 4.018680 45 H 3.456500 4.470860 5.687000 6.109059 5.412054 46 H 3.350392 3.701917 4.812318 5.528505 5.299696 47 H 4.010667 4.736856 5.666151 6.000050 5.444443 48 H 2.669734 3.181400 3.947198 4.292490 3.923311 31 32 33 34 35 31 C 0.000000 32 H 6.411565 0.000000 33 H 2.987874 4.162497 0.000000 34 H 4.436404 4.880999 4.865378 0.000000 35 H 2.792150 7.124609 4.746494 3.537604 0.000000 36 H 7.798889 8.815322 8.533847 5.318122 5.198804 37 H 9.084071 8.440407 9.244522 5.702682 6.800886 38 H 11.008049 9.191806 10.887771 7.081064 8.937811 39 H 9.484271 7.399843 9.493931 5.053149 8.091917 40 H 7.155999 6.464156 7.559669 2.810575 5.629105 41 H 3.371465 5.128773 4.055728 3.180202 4.515090 42 H 3.388367 7.825403 4.616148 6.935453 6.025882 43 H 2.133800 7.914583 3.969339 6.558044 4.529361 44 H 2.787697 5.163010 2.714205 3.617905 2.592947 45 H 4.094691 4.590167 3.807017 2.510087 3.091205 46 H 4.293675 7.291112 6.156084 2.657902 3.062331 47 H 4.447388 8.528194 6.766033 3.933986 2.517889 48 H 3.119810 7.773038 5.643897 3.751424 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309951 0.000000 38 H 4.712097 2.466652 0.000000 39 H 6.289133 4.958116 4.298250 0.000000 40 H 4.746987 4.295629 4.958570 2.481846 0.000000 41 H 8.267792 8.877829 10.191183 7.486474 5.567670 42 H 11.068916 12.228534 13.944794 11.703241 9.590485 43 H 9.643816 11.082742 13.086163 11.599302 9.274000 44 H 5.966011 7.004384 8.971599 8.267258 6.075402 45 H 4.824980 5.459959 7.269968 6.604397 4.538208 46 H 5.807189 6.867834 8.445854 6.358111 4.011333 47 H 5.388591 6.974366 8.872139 7.525459 5.128694 48 H 6.710522 8.108400 9.923082 8.076546 5.683604 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466631 5.945756 4.491568 0.000000 45 H 4.550934 7.164021 6.059295 1.779293 0.000000 46 H 3.530795 6.493090 6.136204 4.755740 4.369448 47 H 4.902372 6.922399 6.029076 4.927154 4.844571 48 H 3.520054 5.196620 4.635339 4.446886 4.747876 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722977 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215804645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000082 0.000029 -0.000025 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2607 489. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2756. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2391 72. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000125 -0.000004226 -0.000002088 2 9 -0.000001182 -0.000001886 -0.000000539 3 9 0.000001969 0.000004336 0.000001553 4 8 0.000000639 0.000001408 0.000000301 5 7 -0.000002397 0.000000924 0.000001473 6 7 -0.000003230 0.000001735 0.000001914 7 7 -0.000004137 0.000003448 0.000002662 8 7 0.000000765 -0.000001182 -0.000000923 9 7 0.000001367 0.000001502 0.000000545 10 6 -0.000004089 0.000003195 0.000002745 11 6 -0.000003269 0.000002105 0.000001865 12 6 -0.000002282 -0.000000066 0.000000651 13 6 0.000000349 -0.000000256 -0.000000060 14 6 0.000000550 -0.000001550 -0.000001086 15 6 0.000002910 -0.000001264 -0.000001615 16 6 0.000000775 -0.000002214 -0.000001401 17 6 -0.000000021 -0.000004007 -0.000002002 18 6 0.000000383 -0.000002216 -0.000001161 19 6 0.000000772 0.000001040 -0.000000176 20 6 0.000000567 -0.000001444 -0.000000922 21 6 -0.000000220 -0.000002221 -0.000000846 22 6 -0.000000012 -0.000001466 -0.000000545 23 6 0.000000954 0.000000133 -0.000000194 24 6 0.000001801 0.000000846 -0.000000100 25 6 0.000001586 0.000000098 -0.000000439 26 6 0.000000255 0.000000781 0.000000364 27 6 0.000000867 0.000002374 0.000000814 28 6 0.000001384 0.000002786 0.000000949 29 6 0.000000415 0.000001844 0.000000871 30 6 -0.000000233 0.000000346 0.000000083 31 6 -0.000000166 -0.000000395 0.000000039 32 1 -0.000004128 0.000004181 0.000003318 33 1 -0.000003518 0.000001221 0.000001824 34 1 0.000000792 0.000000800 0.000000218 35 1 0.000000361 -0.000002577 -0.000001236 36 1 -0.000000263 -0.000004908 -0.000002300 37 1 -0.000000877 -0.000003466 -0.000001430 38 1 -0.000000600 -0.000002070 -0.000000885 39 1 0.000002333 0.000002160 0.000000312 40 1 0.000002065 0.000000742 -0.000000238 41 1 0.000001515 0.000002981 0.000001026 42 1 0.000000745 0.000002379 0.000000890 43 1 -0.000000713 -0.000000520 -0.000000049 44 1 -0.000002484 -0.000001377 0.000000331 45 1 -0.000002220 -0.000000828 0.000000155 46 1 0.000003431 -0.000000219 -0.000001155 47 1 0.000003539 -0.000002245 -0.000002210 48 1 0.000003075 -0.000000763 -0.000001302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004908 RMS 0.000001856 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 0.000000083 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -3.32D-11 DEPred=-8.50D-11 R= 3.91D-01 Trust test= 3.91D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-6.46129074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616924D-03 Quartic linear search produced a step of -0.39554. Iteration 1 RMS(Cart)= 0.00002242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 -0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 -0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 -0.00000 0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 0.00000 1.92699 A13 2.14271 -0.00000 -0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 -0.00000 -0.00000 1.94489 A16 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 -0.00000 0.00000 0.00000 1.91876 A20 1.90534 -0.00000 -0.00000 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D82 0.00449 -0.00000 -0.00000 0.00000 -0.00000 0.00449 D83 0.00927 -0.00000 -0.00000 0.00000 0.00000 0.00927 D84 -3.13925 -0.00000 -0.00000 -0.00000 -0.00000 -3.13925 D85 0.00699 -0.00000 -0.00000 -0.00000 -0.00000 0.00699 D86 3.13873 -0.00000 -0.00000 0.00000 -0.00000 3.13873 D87 -3.11452 0.00000 0.00000 -0.00000 0.00000 -3.11452 D88 0.01723 0.00000 0.00000 0.00000 0.00000 0.01723 D89 3.14015 0.00000 -0.00000 0.00000 0.00000 3.14015 D90 0.00214 0.00000 -0.00000 0.00000 0.00000 0.00214 D91 0.00833 0.00000 -0.00000 0.00000 0.00000 0.00833 D92 -3.12969 -0.00000 0.00000 0.00000 0.00000 -3.12969 D93 3.13972 0.00000 0.00000 -0.00000 0.00000 3.13972 D94 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D95 -0.00546 0.00000 0.00000 -0.00000 0.00000 -0.00546 D96 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00031 -0.00000 -0.00000 -0.00000 -0.00000 -0.00031 D98 -3.13493 -0.00000 -0.00000 0.00000 0.00000 -3.13493 D99 3.13849 -0.00000 0.00000 -0.00000 -0.00000 3.13849 D100 0.00387 0.00000 -0.00000 0.00000 0.00000 0.00387 D101 -3.10764 -0.00000 -0.00000 0.00000 -0.00000 -3.10764 D102 0.02451 0.00000 -0.00000 0.00000 0.00000 0.02451 D103 -0.00061 -0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 -0.00000 0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.12983 -0.00000 -0.00000 0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 -0.00000 0.00000 0.00000 -0.00121 D109 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 -0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13848 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.143538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963353 7.933983 6.651637 2 9 0 -2.033483 10.791892 2.892935 3 9 0 2.330439 9.570812 -0.073269 4 8 0 1.107538 8.410834 4.416127 5 7 0 1.139989 11.152628 5.064386 6 7 0 2.168749 10.875920 5.890111 7 7 0 2.738529 12.508543 4.434588 8 7 0 -0.478882 7.355821 6.488335 9 7 0 3.707012 4.241678 12.056715 10 6 0 3.100287 11.713527 5.476453 11 6 0 1.500074 12.121399 4.200877 12 6 0 -0.086698 10.387084 5.130329 13 6 0 -0.047050 9.169789 4.171172 14 6 0 -1.327774 8.298341 4.357741 15 6 0 -1.293617 7.068923 3.440059 16 6 0 -1.457888 7.852548 5.790810 17 6 0 -2.195277 7.250121 8.027587 18 6 0 -0.874477 7.014117 7.766723 19 6 0 2.936082 4.713995 11.333919 20 6 0 0.108862 6.431825 8.698281 21 6 0 -0.140715 6.388279 10.075658 22 6 0 0.780879 5.823532 10.942997 23 6 0 1.975860 5.299555 10.436795 24 6 0 2.241288 5.346992 9.064424 25 6 0 1.310569 5.910800 8.204374 26 6 0 0.048637 9.668730 2.734310 27 6 0 1.163739 9.371492 1.952157 28 6 0 1.248241 9.869668 0.660845 29 6 0 0.260980 10.664939 0.101222 30 6 0 -0.856142 10.968314 0.872961 31 6 0 -0.940069 10.468423 2.161390 32 1 0 4.072586 11.757373 5.945543 33 1 0 0.833762 12.504639 3.439951 34 1 0 1.010897 8.011562 5.298147 35 1 0 -2.196968 8.913819 4.110624 36 1 0 -2.752101 7.042073 8.928918 37 1 0 -1.053392 6.815262 10.477743 38 1 0 0.587731 5.792790 12.009292 39 1 0 3.170516 4.941080 8.680814 40 1 0 1.505605 5.946018 7.138825 41 1 0 1.961103 8.762104 2.357488 42 1 0 0.371492 11.034063 -0.911213 43 1 0 -1.661405 11.585864 0.492826 44 1 0 -0.929915 11.037476 4.890373 45 1 0 -0.180554 10.044678 6.162651 46 1 0 -0.400368 6.477153 3.649374 47 1 0 -2.176681 6.447455 3.604257 48 1 0 -1.273999 7.375100 2.391696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812498 0.000000 3 F 8.713656 5.416014 0.000000 4 O 4.668730 4.225584 4.795384 0.000000 5 N 5.451280 3.862156 5.505889 2.817575 0.000000 6 N 5.964343 5.162254 6.106665 3.061936 1.347864 7 N 7.638937 5.300535 5.396070 4.410407 2.188717 8 N 2.556078 5.210592 7.473494 2.814929 4.366247 9 N 9.345680 12.642524 13.320327 9.083925 10.160880 10 C 7.241115 5.820615 5.998608 4.000390 2.080186 11 C 6.592637 3.995538 5.046120 3.737474 1.346784 12 C 4.075197 2.993287 5.795367 2.416992 1.447469 13 C 4.023027 2.865488 4.881449 1.403242 2.477608 14 C 2.840745 2.976823 5.885198 2.438607 3.838770 15 C 3.721637 3.835002 5.633533 2.918729 5.023696 16 C 1.736111 4.167580 7.189664 2.963586 4.262298 17 C 1.717803 6.239789 9.565123 5.029760 5.927404 18 C 2.540270 6.274447 8.847239 4.135903 5.337412 19 C 8.191179 11.527689 12.412873 8.053945 9.164550 20 C 3.985440 7.569799 9.577511 4.821895 6.046023 21 C 4.698978 8.635153 10.919515 6.138334 7.032216 22 C 6.073635 9.869585 11.738882 7.028575 7.942687 23 C 6.757474 10.156299 11.350366 6.832458 7.988737 24 C 6.293040 9.274043 10.067077 5.681477 7.135725 25 C 4.977014 7.951045 9.107973 4.543369 6.112723 26 C 5.237068 2.371049 3.619214 2.352038 2.970229 27 C 6.417510 3.622820 2.345904 2.645217 3.585942 28 C 7.574562 4.074608 1.341414 4.031146 4.587905 29 C 7.795023 3.615845 2.347386 4.941260 5.063940 30 C 6.858615 2.344686 3.605920 4.790696 4.646133 31 C 5.538898 1.354749 4.061480 3.675623 3.636229 32 H 8.038739 6.894537 6.636432 4.725458 3.121263 33 H 6.754548 3.384350 4.815610 4.217478 2.135532 34 H 4.199121 4.773209 5.746700 0.972994 3.152397 35 H 2.829164 2.244248 6.199517 3.356499 4.130037 36 H 2.454820 7.142173 10.642655 6.093898 6.854168 37 H 4.420246 8.619946 11.417846 6.630132 7.275170 38 H 6.774907 10.722394 12.778840 8.048634 8.790027 39 H 7.120350 9.737204 9.938516 5.872191 7.468930 40 H 4.915379 7.350865 8.113802 3.694165 5.616561 41 H 6.586028 4.512588 2.588241 2.256094 3.703530 42 H 8.827706 4.507116 2.584710 5.983615 6.025980 43 H 7.277517 2.555261 4.507296 5.756748 5.379095 44 H 4.107139 2.295197 6.117086 3.357882 2.080395 45 H 3.526771 3.831803 6.739164 2.716426 2.043910 46 H 4.207710 4.675065 5.557527 2.569204 5.122014 47 H 3.480682 4.404612 6.602551 3.911532 5.938933 48 H 4.616640 3.535890 4.887655 3.292838 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445100 6.412499 0.000000 9 N 9.187296 11.286089 7.630625 0.000000 10 C 1.319266 1.359559 5.729219 9.974792 0.000000 11 C 2.202693 1.318435 5.644419 11.343490 2.086656 12 C 2.429665 3.600909 3.344630 10.006651 3.469312 13 C 3.282590 4.356158 2.974257 10.028012 4.252069 14 C 4.606272 5.853761 2.479595 10.053843 5.702871 15 C 5.699470 6.843738 3.168295 10.355982 6.710114 16 C 4.722619 6.413075 1.300666 8.886851 5.981884 17 C 6.062998 8.056245 2.307917 7.753812 7.380601 18 C 5.262739 7.371950 1.381134 6.861522 6.567232 19 C 8.257915 10.411281 6.490062 1.157518 9.128544 20 C 5.646143 7.875324 2.466388 5.387254 6.872058 21 C 6.556778 8.807345 3.730868 4.830889 7.746937 22 C 7.279042 9.533160 4.876363 3.507831 8.363898 23 C 7.197596 9.411570 5.083731 2.596176 8.185864 24 C 6.375780 8.542274 4.250995 3.510536 7.358273 25 C 5.544790 7.731789 2.869670 4.834194 6.657047 26 C 3.988893 4.265091 4.440780 11.390515 4.584006 27 C 4.333686 4.299246 5.228580 11.614014 4.653602 28 C 5.404174 4.840015 6.577387 12.945488 5.479048 29 C 6.098797 5.321201 7.231381 14.002400 6.168817 30 C 5.859206 5.289532 6.687665 13.825568 6.115620 31 C 4.871772 4.781380 5.350088 12.581143 5.372560 32 H 2.098721 2.151035 6.354852 9.693592 1.080432 33 H 3.230820 2.148826 6.125848 12.279279 3.148068 34 H 3.145726 4.894209 2.016429 8.195077 4.254631 35 H 5.106456 6.114419 3.321549 10.946517 6.145304 36 H 6.938839 8.957025 3.349986 7.703600 8.245752 37 H 6.922247 9.127532 4.066650 5.637191 8.139960 38 H 8.110623 10.349078 5.836240 3.483979 9.167663 39 H 6.634297 8.688126 4.894491 3.489082 7.492590 40 H 5.128643 7.204147 2.519697 5.651248 6.210527 41 H 4.121986 4.353681 4.999506 10.842391 4.442587 42 H 7.036559 6.029473 8.306980 15.014304 6.979274 43 H 6.656184 5.978983 7.432210 14.713275 6.893950 44 H 3.259953 3.978600 4.038749 10.910564 4.128325 45 H 2.506883 4.192597 2.724890 9.139363 3.744307 46 H 5.565107 6.844479 2.972864 9.620358 6.558385 47 H 6.612049 7.847644 3.467789 10.532205 7.686548 48 H 6.028861 6.828325 4.173133 11.315537 6.889996 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757847 2.549512 1.560284 0.000000 15 C 5.823321 3.914571 2.549921 1.534528 0.000000 16 C 5.431438 2.956395 2.519685 1.506435 2.483361 17 C 7.213091 4.762431 4.813725 3.913962 4.678808 18 C 6.666190 4.352939 4.273119 3.670949 4.347264 19 C 10.383258 8.933402 8.947520 8.927209 9.260080 20 C 7.384672 5.330347 5.292964 4.938430 5.479210 21 C 8.371015 6.360003 6.527520 6.144267 6.769315 22 C 9.254002 7.440820 7.598718 7.344160 7.883439 23 C 9.254761 7.635161 7.637336 7.540664 7.923034 24 C 8.372340 6.804349 6.617718 6.603146 6.862513 25 C 7.391579 5.607069 5.360117 5.240018 5.551732 26 C 3.205164 2.505046 1.524031 2.531403 3.009771 27 C 3.568172 3.563117 2.535887 3.625759 3.681613 28 C 4.203039 4.693194 3.806573 4.771997 4.693531 29 C 4.523693 5.048762 4.346820 5.122780 5.147420 30 C 4.237498 4.365210 3.842853 4.415301 4.688990 31 C 3.584151 3.090220 2.554047 3.111837 3.649190 32 H 3.129568 4.454426 5.178357 6.606808 7.553486 33 H 1.081597 2.861584 3.525867 4.817419 5.837187 34 H 4.281829 2.622210 1.931532 2.536925 3.106742 35 H 4.895389 2.768311 2.165949 1.093334 2.160867 36 H 8.138484 5.720380 5.872020 4.950008 5.679391 37 H 8.606645 6.502865 6.806568 6.303113 7.046351 38 H 10.092324 8.299550 8.558224 8.276060 8.865650 39 H 8.626540 7.271476 6.969332 7.084827 7.205673 40 H 6.838633 5.127627 4.648699 4.614747 4.772571 41 H 3.859468 3.810866 2.736482 3.877215 3.825182 42 H 5.346912 6.093337 5.429672 6.175238 6.117882 43 H 4.902182 5.042143 4.687621 5.084947 5.405941 44 H 2.748662 1.091606 2.187454 2.818661 4.240884 45 H 3.314489 1.091668 2.179276 2.761070 4.184081 46 H 5.981083 4.192753 2.765393 2.163005 1.091741 47 H 6.787351 4.713555 3.502546 2.171211 1.092239 48 H 5.787571 4.240500 2.809421 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026316 2.502250 3.721980 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757125 2.486619 3.724069 1.399826 26 C 3.861389 6.237275 5.764052 10.336345 6.786025 27 C 4.890335 7.259068 6.597024 10.623133 7.434017 28 C 6.140720 8.543344 7.946924 11.972647 8.815743 29 C 6.575367 8.973374 8.566076 12.990126 9.583935 30 C 5.852806 8.173550 7.947325 12.764369 9.096516 31 C 4.503735 6.807738 6.584550 11.501012 7.754052 32 H 6.771834 7.996020 7.091446 8.940660 7.186803 33 H 5.693870 7.604699 7.196171 11.288428 8.065643 34 H 2.522479 4.278924 3.262422 7.142187 3.856183 35 H 2.120273 4.255643 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817357 2.737932 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877934 4.636272 2.673106 3.405342 40 H 3.772836 4.023321 2.683260 4.600322 2.149140 41 H 4.929958 7.191079 6.352621 9.895155 7.004760 42 H 7.641059 10.040352 9.644635 14.016549 10.657952 43 H 6.484419 8.709553 8.627265 13.634103 9.850251 44 H 3.351613 5.078121 4.946098 9.820979 6.065579 45 H 2.564232 3.917480 3.498411 8.054292 4.423335 46 H 2.756049 4.794573 4.179195 8.561125 5.074724 47 H 2.696658 4.495606 4.398064 9.428304 5.583282 48 H 3.437404 5.712061 5.401929 10.235703 6.524958 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043171 9.094189 9.062679 7.972170 6.755450 27 C 8.751710 9.673149 9.446126 8.242698 7.147599 28 C 10.133506 11.059488 10.815940 9.594836 8.519468 29 C 10.860043 11.885015 11.770821 10.608542 9.453282 30 C 10.304280 11.426033 11.472662 10.406412 9.166389 31 C 8.939920 10.082326 10.183426 9.165259 7.896515 32 H 7.977275 8.427357 8.140701 7.360302 6.849340 33 H 9.077007 10.046675 10.108088 9.211284 8.148974 34 H 5.175506 6.058441 5.889978 4.774792 3.598494 35 H 6.796186 8.068380 8.396180 7.547219 6.170877 36 H 2.926054 4.245386 5.259627 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344029 9.150907 8.790033 7.531566 6.537523 42 H 11.939723 12.955289 12.815454 11.634099 10.498743 43 H 11.007181 12.180939 12.313809 11.297205 10.025315 44 H 7.008926 8.169840 8.492942 7.736979 6.502705 45 H 5.355601 6.449352 6.740521 6.029417 4.845723 46 H 6.432141 7.417513 7.287131 6.130121 4.898579 47 H 6.784371 7.936848 8.077429 7.109354 5.797413 48 H 7.829522 8.930545 8.921496 7.809979 6.527740 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555773 5.486434 6.282387 7.062424 7.116605 33 H 3.026010 3.484111 3.852051 3.854827 3.435915 34 H 3.200846 3.615028 5.001346 5.883095 5.640079 35 H 2.739867 4.020298 4.968308 5.018290 4.062170 36 H 7.288116 8.332779 9.610362 10.006599 9.160157 37 H 8.325714 9.172547 10.535577 11.145392 10.466069 38 H 10.066719 10.690410 12.076608 12.870382 12.364817 39 H 8.213265 8.302442 9.607602 10.716219 10.653830 40 H 5.948201 6.225133 7.577961 8.564179 8.370326 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734892 3.973915 4.898677 4.949038 4.018684 45 H 3.456499 4.470857 5.686998 6.109058 5.412055 46 H 3.350390 3.701916 4.812315 5.528500 5.299691 47 H 4.010668 4.736859 5.666154 6.000051 5.444443 48 H 2.669736 3.181406 3.947203 4.292490 3.923308 31 32 33 34 35 31 C 0.000000 32 H 6.411546 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.881000 4.865389 0.000000 35 H 2.792150 7.124607 4.746485 3.537609 0.000000 36 H 7.798896 8.815380 8.533862 5.318135 5.198804 37 H 9.084061 8.440435 9.244505 5.702687 6.800876 38 H 11.008038 9.191818 10.887748 7.081065 8.937803 39 H 9.484267 7.399816 9.493919 5.053143 8.091921 40 H 7.156000 6.464144 7.559667 2.810570 5.629111 41 H 3.371464 5.128756 4.055761 3.180202 4.515092 42 H 3.388367 7.825368 4.616159 6.935453 6.025883 43 H 2.133800 7.914556 3.969327 6.558044 4.529361 44 H 2.787700 5.163009 2.714194 3.617898 2.592941 45 H 4.094693 4.590170 3.807012 2.510077 3.091210 46 H 4.293671 7.291120 6.156097 2.657919 3.062330 47 H 4.447388 8.528200 6.766036 3.933999 2.517890 48 H 3.119807 7.773038 5.643906 3.751439 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309960 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877833 10.191188 7.486479 5.567675 42 H 11.068920 12.228528 13.944790 11.703246 9.590492 43 H 9.643822 11.082729 13.086149 11.599300 9.274002 44 H 5.966025 7.004359 8.971566 8.267226 6.075380 45 H 4.825010 5.459945 7.269940 6.604357 4.538179 46 H 5.807182 6.867851 8.445882 6.358154 4.011372 47 H 5.388571 6.974373 8.872158 7.525498 5.128728 48 H 6.710511 8.108406 9.923099 8.076582 5.683635 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466633 5.945761 4.491572 0.000000 45 H 4.550929 7.164020 6.059297 1.779292 0.000000 46 H 3.530795 6.493085 6.136199 4.755738 4.369452 47 H 4.902376 6.922400 6.029075 4.927150 4.844576 48 H 3.520062 5.196620 4.635334 4.446883 4.747881 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1214532233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000041 -0.000010 0.000007 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1269. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2965 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1630 132. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000001 -0.000004282 -0.000002128 2 9 -0.000001161 -0.000001841 -0.000000528 3 9 0.000001978 0.000004351 0.000001542 4 8 0.000000718 0.000001365 0.000000511 5 7 -0.000002765 0.000000977 0.000001494 6 7 -0.000003128 0.000002123 0.000002017 7 7 -0.000003938 0.000003244 0.000002806 8 7 0.000000701 -0.000001376 -0.000001128 9 7 0.000001206 0.000001544 0.000000387 10 6 -0.000003807 0.000003184 0.000002710 11 6 -0.000003492 0.000001854 0.000001942 12 6 -0.000002072 -0.000000345 0.000000441 13 6 -0.000000003 -0.000000027 -0.000000006 14 6 0.000000810 -0.000001534 -0.000000966 15 6 0.000002952 -0.000001191 -0.000001502 16 6 0.000000784 -0.000002156 -0.000001226 17 6 -0.000000052 -0.000003825 -0.000001875 18 6 0.000000442 -0.000002259 -0.000001293 19 6 0.000001144 0.000000891 0.000000162 20 6 0.000000576 -0.000001466 -0.000000870 21 6 -0.000000192 -0.000002212 -0.000000953 22 6 -0.000000064 -0.000001463 -0.000000660 23 6 0.000000846 0.000000149 -0.000000241 24 6 0.000001710 0.000000907 -0.000000144 25 6 0.000001549 0.000000108 -0.000000432 26 6 0.000000209 0.000000652 0.000000247 27 6 0.000000981 0.000002296 0.000000806 28 6 0.000001247 0.000002814 0.000000981 29 6 0.000000550 0.000001861 0.000000771 30 6 -0.000000246 0.000000294 0.000000170 31 6 -0.000000326 -0.000000353 -0.000000012 32 1 -0.000004101 0.000004209 0.000003338 33 1 -0.000003524 0.000001317 0.000001712 34 1 0.000000696 0.000000802 0.000000163 35 1 0.000000318 -0.000002554 -0.000001318 36 1 -0.000000274 -0.000004880 -0.000002281 37 1 -0.000000899 -0.000003444 -0.000001431 38 1 -0.000000585 -0.000002080 -0.000000846 39 1 0.000002351 0.000002148 0.000000330 40 1 0.000002060 0.000000768 -0.000000265 41 1 0.000001517 0.000003039 0.000001016 42 1 0.000000736 0.000002367 0.000000913 43 1 -0.000000729 -0.000000539 -0.000000047 44 1 -0.000002578 -0.000001306 0.000000238 45 1 -0.000002198 -0.000000884 0.000000169 46 1 0.000003426 -0.000000207 -0.000001164 47 1 0.000003516 -0.000002268 -0.000002213 48 1 0.000003113 -0.000000772 -0.000001333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004880 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000043 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 3.82D-11 DEPred=-1.14D-11 R=-3.34D+00 Trust test=-3.34D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-3.64142577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 0.00000 0.00000 2.14271 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 0.00000 0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 -0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 -0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 -0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 -0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10563 -0.00000 0.00000 0.00000 0.00000 2.10563 A52 2.09693 -0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 -0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 -0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 0.00000 0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 -0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 -0.00000 0.00000 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0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13848 0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000023 0.000004 NO Predicted change in Energy=-1.698777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963338 7.934029 6.651654 2 9 0 -2.033492 10.791879 2.892920 3 9 0 2.330446 9.570811 -0.073265 4 8 0 1.107541 8.410854 4.416137 5 7 0 1.139972 11.152643 5.064390 6 7 0 2.168718 10.875950 5.890138 7 7 0 2.738526 12.508544 4.434594 8 7 0 -0.478880 7.355816 6.488333 9 7 0 3.707005 4.241631 12.056695 10 6 0 3.100264 11.713547 5.476480 11 6 0 1.500074 12.121398 4.200869 12 6 0 -0.086714 10.387098 5.130322 13 6 0 -0.047052 9.169798 4.171172 14 6 0 -1.327769 8.298339 4.357742 15 6 0 -1.293596 7.068915 3.440069 16 6 0 -1.457883 7.852557 5.790813 17 6 0 -2.195263 7.250165 8.027603 18 6 0 -0.874470 7.014131 7.766728 19 6 0 2.936078 4.713959 11.333904 20 6 0 0.108866 6.431826 8.698281 21 6 0 -0.140704 6.388284 10.075659 22 6 0 0.780887 5.823525 10.942993 23 6 0 1.975858 5.299532 10.436785 24 6 0 2.241280 5.346964 9.064413 25 6 0 1.310564 5.910785 8.204367 26 6 0 0.048635 9.668730 2.734307 27 6 0 1.163742 9.371495 1.952158 28 6 0 1.248244 9.869664 0.660844 29 6 0 0.260979 10.664925 0.101214 30 6 0 -0.856147 10.968297 0.872947 31 6 0 -0.940074 10.468413 2.161379 32 1 0 4.072555 11.757401 5.945587 33 1 0 0.833777 12.504625 3.439924 34 1 0 1.010894 8.011574 5.298152 35 1 0 -2.196968 8.913808 4.110616 36 1 0 -2.752082 7.042138 8.928941 37 1 0 -1.053373 6.815279 10.477749 38 1 0 0.587744 5.792785 12.009289 39 1 0 3.170500 4.941040 8.680797 40 1 0 1.505594 5.946000 7.138817 41 1 0 1.961108 8.762115 2.357495 42 1 0 0.371492 11.034044 -0.911223 43 1 0 -1.661413 11.585839 0.492807 44 1 0 -0.929931 11.037485 4.890355 45 1 0 -0.180578 10.044696 6.162645 46 1 0 -0.400344 6.477153 3.649395 47 1 0 -2.176657 6.447441 3.604266 48 1 0 -1.273974 7.375084 2.391704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812483 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668721 4.225583 4.795386 0.000000 5 N 5.451242 3.862163 5.505898 2.817568 0.000000 6 N 5.964294 5.162262 6.106695 3.061940 1.347864 7 N 7.638899 5.300552 5.396072 4.410387 2.188717 8 N 2.556078 5.210599 7.473492 2.814931 4.366256 9 N 9.345681 12.642540 13.320323 9.083929 10.160909 10 C 7.241068 5.820628 5.998634 4.000383 2.080187 11 C 6.592606 3.995553 5.046110 3.737454 1.346784 12 C 4.075164 2.993286 5.795369 2.416991 1.447469 13 C 4.023014 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885197 2.438607 3.838769 15 C 3.721658 3.835007 5.633532 2.918727 5.023695 16 C 1.736110 4.167580 7.189662 2.963584 4.262289 17 C 1.717803 6.239782 9.565119 5.029751 5.927374 18 C 2.540270 6.274449 8.847236 4.135899 5.337405 19 C 8.191180 11.527703 12.412869 8.053948 9.164576 20 C 3.985440 7.569807 9.577508 4.821894 6.046029 21 C 4.698979 8.635162 10.919510 6.138330 7.032216 22 C 6.073635 9.869597 11.738877 7.028572 7.942696 23 C 6.757474 10.156312 11.350362 6.832460 7.988758 24 C 6.293041 9.274055 10.067074 5.681483 7.135753 25 C 4.977014 7.951054 9.107971 4.543374 6.112744 26 C 5.237058 2.371049 3.619214 2.352039 2.970236 27 C 6.417504 3.622820 2.345904 2.645218 3.585950 28 C 7.574556 4.074608 1.341414 4.031147 4.587915 29 C 7.795016 3.615845 2.347386 4.941261 5.063952 30 C 6.858606 2.344686 3.605920 4.790696 4.646145 31 C 5.538887 1.354749 4.061480 3.675623 3.636239 32 H 8.038687 6.894550 6.636468 4.725453 3.121263 33 H 6.754527 3.384367 4.815577 4.217452 2.135533 34 H 4.199107 4.773209 5.746700 0.972994 3.152399 35 H 2.829162 2.244250 6.199515 3.356499 4.130040 36 H 2.454820 7.142163 10.642650 6.093889 6.854130 37 H 4.420246 8.619955 11.417841 6.630125 7.275160 38 H 6.774908 10.722407 12.778834 8.048630 8.790032 39 H 7.120350 9.737216 9.938515 5.872201 7.468966 40 H 4.915379 7.350872 8.113801 3.694177 5.616588 41 H 6.586023 4.512588 2.588241 2.256096 3.703535 42 H 8.827700 4.507116 2.584710 5.983616 6.025992 43 H 7.277507 2.555261 4.507296 5.756749 5.379106 44 H 4.107111 2.295194 6.117083 3.357881 2.080396 45 H 3.526726 3.831797 6.739167 2.716428 2.043909 46 H 4.207729 4.675070 5.557529 2.569204 5.122010 47 H 3.480716 4.404616 6.602549 3.911531 5.938932 48 H 4.616659 3.535898 4.887651 3.292834 5.219228 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445105 6.412500 0.000000 9 N 9.187325 11.286107 7.630625 0.000000 10 C 1.319266 1.359559 5.729219 9.974813 0.000000 11 C 2.202693 1.318435 5.644424 11.343512 2.086656 12 C 2.429664 3.600910 3.344646 10.006683 3.469312 13 C 3.282596 4.356152 2.974263 10.028023 4.252069 14 C 4.606271 5.853758 2.479593 10.053841 5.702868 15 C 5.699471 6.843731 3.168279 10.355954 6.710111 16 C 4.722605 6.413064 1.300666 8.886851 5.981869 17 C 6.062953 8.056211 2.307917 7.753813 7.380557 18 C 5.262720 7.371935 1.381134 6.861522 6.567211 19 C 8.257939 10.411295 6.490062 1.157518 9.128560 20 C 5.646140 7.875318 2.466388 5.387254 6.872048 21 C 6.556764 8.807335 3.730869 4.830889 7.746918 22 C 7.279040 9.533157 4.876364 3.507832 8.363889 23 C 7.197613 9.411579 5.083731 2.596176 8.185873 24 C 6.375811 8.542289 4.250993 3.510536 7.358294 25 C 5.544813 7.731797 2.869668 4.834194 6.657060 26 C 3.988910 4.265094 4.440784 11.390522 4.584019 27 C 4.333711 4.299245 5.228581 11.614015 4.653619 28 C 5.404202 4.840022 6.577387 12.945488 5.479072 29 C 6.098823 5.321216 7.231382 14.002404 6.168844 30 C 5.859226 5.289551 6.687668 13.825577 6.115644 31 C 4.871787 4.781394 5.350093 12.581154 5.372577 32 H 2.098721 2.151035 6.354848 9.693609 1.080432 33 H 3.230820 2.148826 6.125855 12.279302 3.148068 34 H 3.145736 4.894199 2.016427 8.195083 4.254630 35 H 5.106457 6.114424 3.321551 10.946520 6.145306 36 H 6.938783 8.956982 3.349986 7.703602 8.245697 37 H 6.922218 9.127513 4.066653 5.637191 8.139928 38 H 8.110614 10.349072 5.836241 3.483979 9.167648 39 H 6.634343 8.688150 4.894489 3.489082 7.492625 40 H 5.128678 7.204160 2.519693 5.651248 6.210551 41 H 4.122010 4.353671 4.999505 10.842389 4.442601 42 H 7.036585 6.029491 8.306981 15.014307 6.979304 43 H 6.656202 5.979007 7.432215 14.713287 6.893974 44 H 3.259951 3.978605 4.038771 10.910602 4.128326 45 H 2.506877 4.192597 2.724910 9.139403 3.744304 46 H 5.565107 6.844466 2.972841 9.620320 6.558378 47 H 6.612048 7.847638 3.467771 10.532171 7.686544 48 H 6.028866 6.828321 4.173118 11.315508 6.889998 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332630 1.550278 0.000000 14 C 4.757845 2.549512 1.560284 0.000000 15 C 5.823315 3.914570 2.549920 1.534528 0.000000 16 C 5.431431 2.956391 2.519684 1.506435 2.483361 17 C 7.213066 4.762411 4.813716 3.913962 4.678816 18 C 6.666182 4.352941 4.273119 3.670948 4.347257 19 C 10.383277 8.933432 8.947530 8.927207 9.260053 20 C 7.384674 5.330362 5.292969 4.938428 5.479194 21 C 8.371016 6.360014 6.527523 6.144266 6.769303 22 C 9.254009 7.440838 7.598723 7.344159 7.883422 23 C 9.254776 7.635187 7.637345 7.540661 7.923010 24 C 8.372359 6.804378 6.617728 6.603142 6.862485 25 C 7.391592 5.607095 5.360126 5.240014 5.551707 26 C 3.205161 2.505047 1.524031 2.531403 3.009772 27 C 3.568162 3.563119 2.535887 3.625758 3.681612 28 C 4.203034 4.693195 3.806574 4.771997 4.693531 29 C 4.523697 5.048763 4.346820 5.122781 5.147422 30 C 4.237508 4.365210 3.842853 4.415302 4.688993 31 C 3.584159 3.090220 2.554047 3.111838 3.649194 32 H 3.129568 4.454426 5.178359 6.606805 7.553483 33 H 1.081597 2.861586 3.525855 4.817417 5.837179 34 H 4.281820 2.622217 1.931533 2.536918 3.106727 35 H 4.895396 2.768312 2.165949 1.093334 2.160867 36 H 8.138451 5.720354 5.872010 4.950008 5.679403 37 H 8.606638 6.502868 6.806568 6.303115 7.046345 38 H 10.092330 8.299566 8.558228 8.276060 8.865635 39 H 8.626565 7.271510 6.969344 7.084822 7.205640 40 H 6.838648 5.127655 4.648710 4.614741 4.772541 41 H 3.859451 3.810868 2.736483 3.877214 3.825179 42 H 5.346917 6.093338 5.429672 6.175238 6.117885 43 H 4.902198 5.042143 4.687620 5.084948 5.405946 44 H 2.748669 1.091606 2.187454 2.818665 4.240888 45 H 3.314491 1.091668 2.179275 2.761066 4.184077 46 H 5.981071 4.192753 2.765393 2.163005 1.091741 47 H 6.787346 4.713555 3.502545 2.171211 1.092239 48 H 5.787566 4.240500 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610191 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229741 0.000000 21 C 4.715820 3.026315 2.502251 3.721980 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265376 1.438659 2.791084 24 C 5.538795 4.937617 3.764482 2.456426 2.420365 25 C 4.154518 3.757127 2.486619 3.724069 1.399826 26 C 3.861387 6.237269 5.764051 10.336351 6.786027 27 C 4.890333 7.259062 6.597022 10.623134 7.434016 28 C 6.140718 8.543339 7.946921 11.972647 8.815741 29 C 6.575366 8.973369 8.566075 12.990130 9.583936 30 C 5.852805 8.173545 7.947325 12.764377 9.096519 31 C 4.503734 6.807731 6.584550 11.501022 7.754056 32 H 6.771817 7.995968 7.091419 8.940672 7.186787 33 H 5.693867 7.604685 7.196170 11.288449 8.065650 34 H 2.522471 4.278912 3.262416 7.142191 3.856181 35 H 2.120274 4.255643 4.327230 9.806262 5.702961 36 H 3.489926 1.079692 2.208382 6.599956 2.934401 37 H 4.817359 2.737929 2.724186 4.589582 2.159709 38 H 6.862703 5.071776 4.650708 2.671083 3.405947 39 H 6.184729 5.877936 4.636272 2.673106 3.405342 40 H 3.772834 4.023323 2.683259 4.600322 2.149140 41 H 4.929956 7.191073 6.352618 9.895153 7.004756 42 H 7.641058 10.040348 9.644634 14.016552 10.657953 43 H 6.484419 8.709547 8.627266 13.634113 9.850256 44 H 3.351616 5.078109 4.946108 9.821015 6.065600 45 H 2.564223 3.917452 3.498413 8.054330 4.423354 46 H 2.756047 4.794578 4.179182 8.561089 5.074701 47 H 2.696660 4.495622 4.398058 9.428272 5.583264 48 H 3.437403 5.712069 5.401922 10.235676 6.524943 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043172 9.094192 9.062685 7.972176 6.755455 27 C 8.751708 9.673148 9.446127 8.242700 7.147600 28 C 10.133504 11.059487 10.815940 9.594837 8.519468 29 C 10.860044 11.885017 11.770824 10.608545 9.453283 30 C 10.304284 11.426039 11.472669 10.406418 9.166394 31 C 8.939925 10.082333 10.183435 9.165267 7.896521 32 H 7.977246 8.427338 8.140705 7.360322 6.849351 33 H 9.077016 10.046688 10.108105 9.211300 8.148986 34 H 5.175501 6.058440 5.889981 4.774799 3.598500 35 H 6.796192 8.068385 8.396183 7.547219 6.170877 36 H 2.926052 4.245385 5.259628 5.275001 4.279025 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344024 9.150902 8.790030 7.531566 6.537523 42 H 11.939724 12.955291 12.815456 11.634101 10.498744 43 H 11.007187 12.180948 12.313818 11.297212 10.025320 44 H 7.008946 8.169866 8.492974 7.737013 6.502734 45 H 5.355615 6.449375 6.740555 6.029456 4.845756 46 H 6.432120 7.417486 7.287098 6.130083 4.898545 47 H 6.784359 7.936829 8.077400 7.109319 5.797382 48 H 7.829510 8.930528 8.921471 7.809950 6.527714 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555790 5.486458 6.282419 7.062458 7.116633 33 H 3.025994 3.484082 3.852023 3.854812 3.435915 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739867 4.020297 4.968307 5.018289 4.062170 36 H 7.288107 8.332772 9.610356 10.006593 9.160149 37 H 8.325714 9.172543 10.535575 11.145393 10.466073 38 H 10.066722 10.690408 12.076606 12.870384 12.364823 39 H 8.213273 8.302445 9.607604 10.716222 10.653836 40 H 5.948207 6.225136 7.577962 8.564180 8.370329 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734890 3.973913 4.898674 4.949034 4.018680 45 H 3.456500 4.470860 5.687000 6.109059 5.412054 46 H 3.350393 3.701918 4.812318 5.528506 5.299697 47 H 4.010668 4.736857 5.666152 6.000051 5.444445 48 H 2.669735 3.181402 3.947200 4.292492 3.923313 31 32 33 34 35 31 C 0.000000 32 H 6.411565 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.881000 4.865377 0.000000 35 H 2.792151 7.124609 4.746494 3.537605 0.000000 36 H 7.798887 8.815315 8.533842 5.318123 5.198803 37 H 9.084065 8.440391 9.244511 5.702679 6.800884 38 H 11.008045 9.191792 10.887761 7.081062 8.937809 39 H 9.484276 7.399855 9.493938 5.053154 8.091919 40 H 7.156005 6.464168 7.559677 2.810582 5.629108 41 H 3.371465 5.128777 4.055726 3.180202 4.515091 42 H 3.388367 7.825405 4.616145 6.935453 6.025883 43 H 2.133800 7.914584 3.969337 6.558044 4.529361 44 H 2.787697 5.163009 2.714205 3.617906 2.592948 45 H 4.094691 4.590165 3.807017 2.510088 3.091206 46 H 4.293676 7.291114 6.156082 2.657901 3.062331 47 H 4.447390 8.528195 6.766032 3.933986 2.517890 48 H 3.119812 7.773041 5.643897 3.751424 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309953 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289131 4.958116 4.298251 0.000000 40 H 4.746986 4.295629 4.958571 2.481846 0.000000 41 H 8.267793 8.877826 10.191182 7.486481 5.567678 42 H 11.068915 12.228529 13.944791 11.703248 9.590492 43 H 9.643814 11.082736 13.086159 11.599307 9.274005 44 H 5.966006 7.004373 8.971591 8.267263 6.075409 45 H 4.824975 5.459948 7.269960 6.604402 4.538215 46 H 5.807193 6.867838 8.445857 6.358111 4.011333 47 H 5.388594 6.974370 8.872142 7.525457 5.128691 48 H 6.710523 8.108401 9.923084 8.076547 5.683604 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466631 5.945757 4.491568 0.000000 45 H 4.550934 7.164021 6.059295 1.779292 0.000000 46 H 3.530795 6.493091 6.136205 4.755741 4.369448 47 H 4.902372 6.922401 6.029078 4.927155 4.844571 48 H 3.520054 5.196622 4.635341 4.446887 4.747877 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722976 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216051927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000037 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000155 -0.000004215 -0.000002065 2 9 -0.000001158 -0.000001888 -0.000000545 3 9 0.000001942 0.000004349 0.000001567 4 8 0.000000774 0.000001382 0.000000285 5 7 -0.000002498 0.000001182 0.000001379 6 7 -0.000003099 0.000001714 0.000001922 7 7 -0.000004403 0.000003338 0.000002748 8 7 0.000000974 -0.000001329 -0.000000581 9 7 0.000001344 0.000001512 0.000000518 10 6 -0.000003934 0.000003179 0.000002751 11 6 -0.000003270 0.000001976 0.000001854 12 6 -0.000002069 -0.000000130 0.000000521 13 6 0.000000239 -0.000000233 -0.000000019 14 6 0.000000694 -0.000001553 -0.000001166 15 6 0.000002840 -0.000001207 -0.000001543 16 6 0.000000499 -0.000002250 -0.000001388 17 6 0.000000113 -0.000004018 -0.000002070 18 6 0.000000401 -0.000002221 -0.000001166 19 6 0.000000883 0.000001001 -0.000000062 20 6 0.000000540 -0.000001416 -0.000000935 21 6 -0.000000206 -0.000002212 -0.000001041 22 6 -0.000000067 -0.000001432 -0.000000630 23 6 0.000000976 0.000000097 -0.000000231 24 6 0.000001721 0.000000894 -0.000000123 25 6 0.000001476 0.000000151 -0.000000375 26 6 0.000000184 0.000000776 0.000000308 27 6 0.000001001 0.000002277 0.000000782 28 6 0.000001348 0.000002784 0.000000935 29 6 0.000000446 0.000001874 0.000000825 30 6 -0.000000219 0.000000298 0.000000177 31 6 -0.000000357 -0.000000267 -0.000000056 32 1 -0.000004068 0.000004186 0.000003341 33 1 -0.000003486 0.000001256 0.000001847 34 1 0.000000712 0.000000819 0.000000265 35 1 0.000000315 -0.000002508 -0.000001291 36 1 -0.000000248 -0.000004908 -0.000002364 37 1 -0.000000858 -0.000003482 -0.000001428 38 1 -0.000000591 -0.000002083 -0.000000835 39 1 0.000002349 0.000002160 0.000000327 40 1 0.000002064 0.000000746 -0.000000240 41 1 0.000001529 0.000002989 0.000001043 42 1 0.000000750 0.000002369 0.000000919 43 1 -0.000000690 -0.000000537 -0.000000029 44 1 -0.000002627 -0.000001298 0.000000242 45 1 -0.000002227 -0.000000907 0.000000310 46 1 0.000003482 -0.000000230 -0.000001142 47 1 0.000003537 -0.000002235 -0.000002200 48 1 0.000003101 -0.000000750 -0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004908 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000071 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= 7.28D-12 DEPred=-1.70D-11 R=-4.28D-01 Trust test=-4.28D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-6.96466320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.926989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963350 7.933986 6.651636 2 9 0 -2.033481 10.791893 2.892941 3 9 0 2.330435 9.570818 -0.073273 4 8 0 1.107541 8.410831 4.416123 5 7 0 1.139990 11.152625 5.064385 6 7 0 2.168753 10.875917 5.890105 7 7 0 2.738524 12.508546 4.434585 8 7 0 -0.478881 7.355816 6.488334 9 7 0 3.707007 4.241681 12.056721 10 6 0 3.100288 11.713528 5.476446 11 6 0 1.500070 12.121400 4.200877 12 6 0 -0.086696 10.387079 5.130331 13 6 0 -0.047048 9.169786 4.171171 14 6 0 -1.327771 8.298336 4.357739 15 6 0 -1.293611 7.068918 3.440057 16 6 0 -1.457886 7.852544 5.790807 17 6 0 -2.195276 7.250123 8.027586 18 6 0 -0.874476 7.014116 7.766722 19 6 0 2.936078 4.713997 11.333925 20 6 0 0.108861 6.431823 8.698281 21 6 0 -0.140715 6.388285 10.075659 22 6 0 0.780878 5.823538 10.942999 23 6 0 1.975857 5.299556 10.436799 24 6 0 2.241285 5.346986 9.064427 25 6 0 1.310566 5.910793 8.204375 26 6 0 0.048637 9.668731 2.734310 27 6 0 1.163738 9.371495 1.952154 28 6 0 1.248238 9.869674 0.660844 29 6 0 0.260977 10.664947 0.101225 30 6 0 -0.856143 10.968320 0.872965 31 6 0 -0.940069 10.468426 2.161393 32 1 0 4.072589 11.757375 5.945533 33 1 0 0.833753 12.504641 3.439956 34 1 0 1.010900 8.011556 5.298141 35 1 0 -2.196966 8.913813 4.110621 36 1 0 -2.752100 7.042079 8.928918 37 1 0 -1.053390 6.815272 10.477743 38 1 0 0.587731 5.792801 12.009295 39 1 0 3.170511 4.941069 8.680818 40 1 0 1.505602 5.946006 7.138826 41 1 0 1.961102 8.762104 2.357482 42 1 0 0.371488 11.034073 -0.911210 43 1 0 -1.661407 11.585872 0.492834 44 1 0 -0.929915 11.037469 4.890380 45 1 0 -0.180546 10.044670 6.162652 46 1 0 -0.400362 6.477149 3.649374 47 1 0 -2.176676 6.447450 3.604253 48 1 0 -1.273991 7.375095 2.391694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812491 0.000000 3 F 8.713654 5.416015 0.000000 4 O 4.668731 4.225584 4.795384 0.000000 5 N 5.451275 3.862152 5.505888 2.817575 0.000000 6 N 5.964342 5.162250 6.106661 3.061935 1.347863 7 N 7.638932 5.300528 5.396069 4.410410 2.188717 8 N 2.556078 5.210591 7.473498 2.814933 4.366249 9 N 9.345680 12.642521 13.320338 9.083930 10.160880 10 C 7.241113 5.820609 5.998605 4.000391 2.080186 11 C 6.592630 3.995531 5.046121 3.737477 1.346784 12 C 4.075190 2.993286 5.795368 2.416992 1.447469 13 C 4.023025 2.865488 4.881449 1.403242 2.477608 14 C 2.840745 2.976825 5.885197 2.438608 3.838771 15 C 3.721641 3.835008 5.633533 2.918726 5.023696 16 C 1.736111 4.167578 7.189664 2.963588 4.262298 17 C 1.717803 6.239783 9.565124 5.029762 5.927401 18 C 2.540271 6.274443 8.847243 4.135906 5.337412 19 C 8.191179 11.527686 12.412883 8.053950 9.164551 20 C 3.985440 7.569796 9.577517 4.821900 6.046023 21 C 4.698978 8.635147 10.919519 6.138337 7.032212 22 C 6.073635 9.869580 11.738888 7.028578 7.942684 23 C 6.757474 10.156296 11.350375 6.832463 7.988737 24 C 6.293041 9.274043 10.067089 5.681484 7.135730 25 C 4.977015 7.951045 9.107984 4.543376 6.112727 26 C 5.237065 2.371049 3.619214 2.352038 2.970226 27 C 6.417509 3.622820 2.345904 2.645217 3.585941 28 C 7.574559 4.074608 1.341414 4.031146 4.587903 29 C 7.795019 3.615845 2.347386 4.941260 5.063937 30 C 6.858610 2.344686 3.605920 4.790696 4.646129 31 C 5.538892 1.354749 4.061481 3.675623 3.636225 32 H 8.038739 6.894531 6.636426 4.725458 3.121262 33 H 6.754537 3.384341 4.815615 4.217480 2.135532 34 H 4.199123 4.773209 5.746700 0.972994 3.152400 35 H 2.829163 2.244249 6.199514 3.356499 4.130038 36 H 2.454820 7.142166 10.642655 6.093901 6.854164 37 H 4.420245 8.619937 11.417847 6.630134 7.275163 38 H 6.774907 10.722387 12.778845 8.048636 8.790021 39 H 7.120350 9.737207 9.938531 5.872199 7.468938 40 H 4.915379 7.350869 8.113814 3.694175 5.616570 41 H 6.586028 4.512588 2.588241 2.256094 3.703531 42 H 8.827702 4.507116 2.584710 5.983615 6.025976 43 H 7.277511 2.555261 4.507296 5.756748 5.379090 44 H 4.107127 2.295197 6.117090 3.357882 2.080395 45 H 3.526768 3.831804 6.739163 2.716424 2.043911 46 H 4.207714 4.675071 5.557530 2.569203 5.122013 47 H 3.480688 4.404617 6.602550 3.911531 5.938933 48 H 4.616643 3.535899 4.887653 3.292834 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445105 6.412504 0.000000 9 N 9.187299 11.286097 7.630625 0.000000 10 C 1.319266 1.359560 5.729225 9.974799 0.000000 11 C 2.202693 1.318435 5.644421 11.343493 2.086656 12 C 2.429664 3.600909 3.344628 10.006647 3.469312 13 C 3.282589 4.356158 2.974258 10.028013 4.252068 14 C 4.606274 5.853762 2.479595 10.053844 5.702872 15 C 5.699469 6.843738 3.168294 10.355982 6.710114 16 C 4.722622 6.413076 1.300666 8.886851 5.981886 17 C 6.062999 8.056243 2.307917 7.753812 7.380602 18 C 5.262742 7.371952 1.381134 6.861521 6.567236 19 C 8.257919 10.411288 6.490062 1.157518 9.128551 20 C 5.646148 7.875328 2.466388 5.387253 6.872064 21 C 6.556779 8.807345 3.730868 4.830889 7.746939 22 C 7.279043 9.533161 4.876363 3.507831 8.363901 23 C 7.197600 9.411577 5.083731 2.596176 8.185871 24 C 6.375788 8.542285 4.250995 3.510536 7.358285 25 C 5.544798 7.731800 2.869671 4.834194 6.657058 26 C 3.988889 4.265088 4.440782 11.390518 4.584002 27 C 4.333683 4.299245 5.228583 11.614021 4.653599 28 C 5.404170 4.840013 6.577390 12.945496 5.479043 29 C 6.098792 5.321194 7.231383 14.002406 6.168810 30 C 5.859201 5.289524 6.687666 13.825571 6.115612 31 C 4.871767 4.781373 5.350088 12.581144 5.372554 32 H 2.098721 2.151035 6.354858 9.693602 1.080432 33 H 3.230820 2.148826 6.125848 12.279281 3.148068 34 H 3.145729 4.894215 2.016433 8.195081 4.254636 35 H 5.106459 6.114418 3.321549 10.946517 6.145305 36 H 6.938839 8.957022 3.349986 7.703599 8.245753 37 H 6.922245 9.127527 4.066649 5.637191 8.139958 38 H 8.110622 10.349076 5.836239 3.483979 9.167664 39 H 6.634306 8.688142 4.894492 3.489082 7.492605 40 H 5.128655 7.204162 2.519698 5.651248 6.210542 41 H 4.121984 4.353685 4.999510 10.842401 4.442587 42 H 7.036553 6.029466 8.306982 15.014311 6.979267 43 H 6.656178 5.978973 7.432211 14.713276 6.893941 44 H 3.259953 3.978600 4.038745 10.910556 4.128324 45 H 2.506883 4.192597 2.724887 9.139354 3.744307 46 H 5.565105 6.844481 2.972863 9.620358 6.558385 47 H 6.612049 7.847644 3.467789 10.532206 7.686548 48 H 6.028858 6.828323 4.173132 11.315537 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823321 3.914571 2.549921 1.534528 0.000000 16 C 5.431437 2.956393 2.519685 1.506435 2.483362 17 C 7.213087 4.762425 4.813723 3.913962 4.678810 18 C 6.666189 4.352935 4.273119 3.670949 4.347265 19 C 10.383261 8.933398 8.947521 8.927209 9.260080 20 C 7.384673 5.330343 5.292965 4.938430 5.479210 21 C 8.371012 6.359995 6.527519 6.144266 6.769316 22 C 9.254000 7.440813 7.598717 7.344160 7.883440 23 C 9.254764 7.635157 7.637337 7.540664 7.923034 24 C 8.372348 6.804348 6.617721 6.603147 6.862513 25 C 7.391586 5.607069 5.360120 5.240019 5.551732 26 C 3.205162 2.505046 1.524031 2.531403 3.009773 27 C 3.568173 3.563118 2.535887 3.625759 3.681613 28 C 4.203038 4.693194 3.806573 4.771997 4.693533 29 C 4.523689 5.048762 4.346820 5.122780 5.147423 30 C 4.237491 4.365209 3.842853 4.415302 4.688994 31 C 3.584145 3.090219 2.554047 3.111838 3.649195 32 H 3.129567 4.454426 5.178357 6.606809 7.553485 33 H 1.081597 2.861584 3.525867 4.817417 5.837187 34 H 4.281833 2.622211 1.931532 2.536924 3.106737 35 H 4.895389 2.768314 2.165949 1.093334 2.160867 36 H 8.138477 5.720373 5.872019 4.950007 5.679393 37 H 8.606637 6.502855 6.806564 6.303112 7.046352 38 H 10.092319 8.299541 8.558222 8.276060 8.865651 39 H 8.626552 7.271477 6.969336 7.084829 7.205672 40 H 6.838645 5.127630 4.648705 4.614749 4.772570 41 H 3.859472 3.810867 2.736482 3.877214 3.825180 42 H 5.346907 6.093337 5.429672 6.175238 6.117886 43 H 4.902174 5.042142 4.687621 5.084948 5.405947 44 H 2.748662 1.091605 2.187454 2.818660 4.240886 45 H 3.314489 1.091668 2.179275 2.761072 4.184082 46 H 5.981085 4.192753 2.765393 2.163005 1.091741 47 H 6.787350 4.713556 3.502545 2.171211 1.092239 48 H 5.787570 4.240501 2.809421 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721980 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861389 6.237274 5.764052 10.336348 6.786026 27 C 4.890336 7.259068 6.597026 10.623140 7.434021 28 C 6.140720 8.543344 7.946926 11.972655 8.815747 29 C 6.575367 8.973372 8.566077 12.990132 9.583937 30 C 5.852805 8.173546 7.947323 12.764371 9.096516 31 C 4.503734 6.807734 6.584548 11.501013 7.754052 32 H 6.771838 7.996023 7.091452 8.940671 7.186812 33 H 5.693866 7.604691 7.196167 11.288430 8.065641 34 H 2.522481 4.278927 3.262426 7.142190 3.856188 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817356 2.737931 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772837 4.023321 2.683260 4.600322 2.149140 41 H 4.929959 7.191081 6.352625 9.895164 7.004766 42 H 7.641058 10.040350 9.644636 14.016555 10.657955 43 H 6.484418 8.709548 8.627263 13.634104 9.850250 44 H 3.351607 5.078109 4.946089 9.820971 6.065570 45 H 2.564231 3.917475 3.498405 8.054283 4.423328 46 H 2.756049 4.794574 4.179195 8.561124 5.074724 47 H 2.696659 4.495610 4.398066 9.428305 5.583283 48 H 3.437404 5.712063 5.401930 10.235703 6.524958 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043170 9.094189 9.062682 7.972175 6.755455 27 C 8.751712 9.673152 9.446133 8.242707 7.147607 28 C 10.133508 11.059492 10.815947 9.594846 8.519477 29 C 10.860043 11.885016 11.770825 10.608550 9.453288 30 C 10.304277 11.426032 11.472664 10.406417 9.166394 31 C 8.939917 10.082323 10.183427 9.165263 7.896518 32 H 7.977280 8.427363 8.140711 7.360317 6.849354 33 H 9.077001 10.046671 10.108089 9.211289 8.148980 34 H 5.175510 6.058445 5.889982 4.774797 3.598500 35 H 6.796185 8.068380 8.396180 7.547220 6.170878 36 H 2.926054 4.245385 5.259626 5.274997 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344034 9.150913 8.790041 7.531577 6.537532 42 H 11.939723 12.955291 12.815459 11.634107 10.498750 43 H 11.007177 12.180936 12.313809 11.297208 10.025318 44 H 7.008913 8.169828 8.492934 7.736975 6.502702 45 H 5.355591 6.449342 6.740513 6.029411 4.845718 46 H 6.432141 7.417513 7.287131 6.130119 4.898578 47 H 6.784374 7.936850 8.077430 7.109353 5.797412 48 H 7.829522 8.930545 8.921496 7.809978 6.527739 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555769 5.486430 6.282381 7.062416 7.116597 33 H 3.026008 3.484114 3.852053 3.854825 3.435909 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739866 4.020296 4.968305 5.018287 4.062169 36 H 7.288113 8.332779 9.610361 10.006596 9.160152 37 H 8.325710 9.172546 10.535576 11.145389 10.466063 38 H 10.066718 10.690412 12.076610 12.870381 12.364813 39 H 8.213272 8.302453 9.607614 10.716230 10.653838 40 H 5.948209 6.225144 7.577972 8.564189 8.370334 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973918 4.898681 4.949041 4.018687 45 H 3.456499 4.470857 5.686998 6.109058 5.412056 46 H 3.350394 3.701919 4.812320 5.528507 5.299699 47 H 4.010669 4.736858 5.666154 6.000053 5.444447 48 H 2.669737 3.181404 3.947202 4.292494 3.923315 31 32 33 34 35 31 C 0.000000 32 H 6.411539 0.000000 33 H 2.987865 4.162497 0.000000 34 H 4.436404 4.881005 4.865393 0.000000 35 H 2.792149 7.124609 4.746482 3.537609 0.000000 36 H 7.798891 8.815383 8.533852 5.318138 5.198803 37 H 9.084055 8.440437 9.244495 5.702689 6.800874 38 H 11.008034 9.191822 10.887740 7.081068 8.937802 39 H 9.484273 7.399834 9.493929 5.053148 8.091922 40 H 7.156006 6.464161 7.559677 2.810578 5.629113 41 H 3.371464 5.128755 4.055767 3.180201 4.515090 42 H 3.388367 7.825359 4.616157 6.935453 6.025881 43 H 2.133801 7.914547 3.969318 6.558044 4.529360 44 H 2.787702 5.163008 2.714194 3.617898 2.592944 45 H 4.094694 4.590169 3.807011 2.510075 3.091216 46 H 4.293677 7.291119 6.156099 2.657913 3.062330 47 H 4.447391 8.528200 6.766035 3.933996 2.517889 48 H 3.119814 7.773034 5.643906 3.751432 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309960 0.000000 38 H 4.712100 2.466653 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267800 8.877835 10.191192 7.486492 5.567687 42 H 11.068918 12.228525 13.944789 11.703257 9.590502 43 H 9.643815 11.082722 13.086144 11.599307 9.274009 44 H 5.966011 7.004343 8.971552 8.267225 6.075381 45 H 4.825004 5.459934 7.269929 6.604353 4.538178 46 H 5.807185 6.867852 8.445883 6.358152 4.011370 47 H 5.388576 6.974377 8.872161 7.525497 5.128725 48 H 6.710514 8.108406 9.923100 8.076581 5.683634 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945764 4.491574 0.000000 45 H 4.550928 7.164021 6.059298 1.779292 0.000000 46 H 3.530796 6.493092 6.136207 4.755738 4.369450 47 H 4.902373 6.922402 6.029080 4.927150 4.844577 48 H 3.520055 5.196624 4.635342 4.446887 4.747881 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1214934367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000036 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2196. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2231 1237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2196. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000135 -0.000004384 -0.000002184 2 9 -0.000001196 -0.000001822 -0.000000517 3 9 0.000001967 0.000004377 0.000001544 4 8 0.000000684 0.000001252 0.000000642 5 7 -0.000003050 0.000000890 0.000001476 6 7 -0.000003081 0.000002376 0.000002051 7 7 -0.000003828 0.000003087 0.000002805 8 7 0.000000597 -0.000001369 -0.000001368 9 7 0.000001140 0.000001535 0.000000311 10 6 -0.000003658 0.000003255 0.000002767 11 6 -0.000003541 0.000001772 0.000002060 12 6 -0.000001918 -0.000000501 0.000000345 13 6 -0.000000189 0.000000117 -0.000000047 14 6 0.000000934 -0.000001527 -0.000000909 15 6 0.000002895 -0.000001178 -0.000001459 16 6 0.000000785 -0.000002135 -0.000001168 17 6 -0.000000138 -0.000003685 -0.000001771 18 6 0.000000469 -0.000002307 -0.000001341 19 6 0.000000922 0.000001088 -0.000000023 20 6 0.000000618 -0.000001467 -0.000000898 21 6 -0.000000102 -0.000002257 -0.000000860 22 6 0.000000243 -0.000001598 -0.000000833 23 6 0.000000946 0.000000050 -0.000000134 24 6 0.000001579 0.000000915 0.000000212 25 6 0.000001637 0.000000062 -0.000000411 26 6 0.000000245 0.000000578 0.000000176 27 6 0.000000971 0.000002285 0.000000845 28 6 0.000001185 0.000002815 0.000001039 29 6 0.000000658 0.000001858 0.000000681 30 6 -0.000000270 0.000000264 0.000000192 31 6 -0.000000309 -0.000000428 0.000000046 32 1 -0.000004108 0.000004244 0.000003347 33 1 -0.000003511 0.000001345 0.000001646 34 1 0.000000720 0.000000860 0.000000154 35 1 0.000000350 -0.000002511 -0.000001334 36 1 -0.000000293 -0.000004867 -0.000002240 37 1 -0.000000949 -0.000003409 -0.000001427 38 1 -0.000000597 -0.000002066 -0.000000917 39 1 0.000002280 0.000002171 0.000000326 40 1 0.000002034 0.000000783 -0.000000293 41 1 0.000001505 0.000003096 0.000001006 42 1 0.000000730 0.000002359 0.000000924 43 1 -0.000000760 -0.000000539 -0.000000060 44 1 -0.000002640 -0.000001263 0.000000164 45 1 -0.000002175 -0.000000856 0.000000177 46 1 0.000003416 -0.000000194 -0.000001184 47 1 0.000003524 -0.000002280 -0.000002222 48 1 0.000003139 -0.000000792 -0.000001334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004867 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000480 RMS 0.000000115 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= 1.09D-11 DEPred=-1.93D-11 R=-5.66D-01 Trust test=-5.66D-01 RLast= 9.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.73065083D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32178 0.67822 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 -0.00000 0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 0.00000 0.00000 -0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 0.00000 2.54709 R8 2.54505 0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 -0.00000 0.00000 -0.00000 2.73532 R10 2.49305 0.00000 -0.00000 0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.60997 0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 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D97 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00031 D98 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13493 D99 3.13849 -0.00000 0.00000 -0.00000 0.00000 3.13849 D100 0.00387 0.00000 -0.00000 0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 0.00000 0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 -0.00000 0.00000 -0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 0.00000 -0.00000 3.13154 D105 -0.02332 0.00000 -0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 0.00000 -0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 -0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 -0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 -0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 -0.00000 0.00000 -0.00000 -0.00164 D116 3.13848 0.00000 -0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D121 3.13041 -0.00000 -0.00000 0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.540702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963341 7.934018 6.651649 2 9 0 -2.033489 10.791882 2.892927 3 9 0 2.330444 9.570815 -0.073267 4 8 0 1.107542 8.410847 4.416132 5 7 0 1.139977 11.152638 5.064387 6 7 0 2.168729 10.875942 5.890126 7 7 0 2.738521 12.508549 4.434589 8 7 0 -0.478880 7.355815 6.488334 9 7 0 3.707004 4.241643 12.056703 10 6 0 3.100270 11.713546 5.476467 11 6 0 1.500070 12.121400 4.200870 12 6 0 -0.086708 10.387091 5.130325 13 6 0 -0.047050 9.169794 4.171172 14 6 0 -1.327769 8.298337 4.357741 15 6 0 -1.293600 7.068915 3.440065 16 6 0 -1.457883 7.852553 5.790811 17 6 0 -2.195266 7.250153 8.027598 18 6 0 -0.874472 7.014126 7.766726 19 6 0 2.936076 4.713968 11.333910 20 6 0 0.108864 6.431824 8.698281 21 6 0 -0.140706 6.388287 10.075659 22 6 0 0.780885 5.823530 10.942996 23 6 0 1.975857 5.299537 10.436790 24 6 0 2.241279 5.346966 9.064417 25 6 0 1.310563 5.910783 8.204370 26 6 0 0.048636 9.668730 2.734308 27 6 0 1.163742 9.371496 1.952157 28 6 0 1.248243 9.869668 0.660845 29 6 0 0.260979 10.664932 0.101218 30 6 0 -0.856145 10.968304 0.872954 31 6 0 -0.940072 10.468417 2.161384 32 1 0 4.072565 11.757399 5.945567 33 1 0 0.833765 12.504630 3.439933 34 1 0 1.010897 8.011568 5.298149 35 1 0 -2.196966 8.913809 4.110618 36 1 0 -2.752087 7.042121 8.928935 37 1 0 -1.053376 6.815282 10.477749 38 1 0 0.587742 5.792794 12.009292 39 1 0 3.170500 4.941041 8.680803 40 1 0 1.505594 5.945996 7.138820 41 1 0 1.961107 8.762112 2.357491 42 1 0 0.371491 11.034054 -0.911219 43 1 0 -1.661411 11.585849 0.492816 44 1 0 -0.929926 11.037479 4.890364 45 1 0 -0.180566 10.044687 6.162647 46 1 0 -0.400349 6.477151 3.649389 47 1 0 -2.176662 6.447443 3.604262 48 1 0 -1.273978 7.375086 2.391701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812484 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668724 4.225584 4.795385 0.000000 5 N 5.451251 3.862159 5.505893 2.817571 0.000000 6 N 5.964309 5.162258 6.106681 3.061939 1.347864 7 N 7.638908 5.300542 5.396070 4.410397 2.188717 8 N 2.556078 5.210596 7.473495 2.814932 4.366256 9 N 9.345680 12.642534 13.320329 9.083930 10.160904 10 C 7.241082 5.820621 5.998623 4.000387 2.080186 11 C 6.592612 3.995544 5.046112 3.737462 1.346784 12 C 4.075171 2.993286 5.795369 2.416991 1.447469 13 C 4.023017 2.865488 4.881450 1.403242 2.477608 14 C 2.840746 2.976824 5.885197 2.438608 3.838770 15 C 3.721654 3.835007 5.633533 2.918727 5.023695 16 C 1.736111 4.167579 7.189663 2.963586 4.262293 17 C 1.717803 6.239781 9.565121 5.029755 5.927383 18 C 2.540270 6.274447 8.847239 4.135902 5.337408 19 C 8.191179 11.527698 12.412874 8.053950 9.164572 20 C 3.985440 7.569803 9.577512 4.821897 6.046029 21 C 4.698979 8.635156 10.919513 6.138332 7.032215 22 C 6.073635 9.869591 11.738880 7.028574 7.942694 23 C 6.757474 10.156307 11.350367 6.832462 7.988755 24 C 6.293040 9.274052 10.067081 5.681485 7.135751 25 C 4.977014 7.951052 9.107977 4.543377 6.112744 26 C 5.237060 2.371049 3.619214 2.352038 2.970232 27 C 6.417505 3.622820 2.345904 2.645218 3.585946 28 C 7.574557 4.074608 1.341414 4.031146 4.587910 29 C 7.795016 3.615845 2.347386 4.941261 5.063945 30 C 6.858606 2.344686 3.605920 4.790696 4.646138 31 C 5.538887 1.354749 4.061480 3.675623 3.636233 32 H 8.038704 6.894543 6.636452 4.725457 3.121263 33 H 6.754527 3.384356 4.815589 4.217462 2.135532 34 H 4.199113 4.773209 5.746700 0.972994 3.152401 35 H 2.829162 2.244249 6.199515 3.356499 4.130040 36 H 2.454820 7.142162 10.642652 6.093893 6.854141 37 H 4.420247 8.619947 11.417842 6.630127 7.275160 38 H 6.774908 10.722399 12.778837 8.048631 8.790029 39 H 7.120350 9.737215 9.938523 5.872203 7.468964 40 H 4.915378 7.350872 8.113808 3.694180 5.616589 41 H 6.586024 4.512588 2.588241 2.256095 3.703532 42 H 8.827700 4.507116 2.584710 5.983616 6.025985 43 H 7.277507 2.555261 4.507296 5.756748 5.379099 44 H 4.107112 2.295196 6.117086 3.357882 2.080396 45 H 3.526739 3.831800 6.739165 2.716426 2.043910 46 H 4.207725 4.675070 5.557531 2.569204 5.122012 47 H 3.480709 4.404616 6.602550 3.911531 5.938932 48 H 4.616655 3.535898 4.887652 3.292834 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445108 6.412504 0.000000 9 N 9.187322 11.286111 7.630624 0.000000 10 C 1.319266 1.359560 5.729224 9.974816 0.000000 11 C 2.202693 1.318435 5.644425 11.343511 2.086656 12 C 2.429664 3.600910 3.344641 10.006672 3.469312 13 C 3.282594 4.356154 2.974262 10.028020 4.252069 14 C 4.606273 5.853760 2.479594 10.053841 5.702870 15 C 5.699471 6.843734 3.168283 10.355962 6.710113 16 C 4.722612 6.413069 1.300666 8.886851 5.981876 17 C 6.062969 8.056221 2.307917 7.753813 7.380573 18 C 5.262730 7.371943 1.381134 6.861521 6.567222 19 C 8.257938 10.411300 6.490062 1.157518 9.128565 20 C 5.646146 7.875325 2.466388 5.387253 6.872058 21 C 6.556771 8.807340 3.730868 4.830889 7.746928 22 C 7.279043 9.533162 4.876363 3.507831 8.363897 23 C 7.197614 9.411584 5.083731 2.596176 8.185879 24 C 6.375811 8.542296 4.250994 3.510536 7.358301 25 C 5.544815 7.731806 2.869669 4.834194 6.657068 26 C 3.988902 4.265092 4.440784 11.390521 4.584013 27 C 4.333700 4.299244 5.228582 11.614018 4.653612 28 C 5.404189 4.840017 6.577388 12.945492 5.479061 29 C 6.098811 5.321207 7.231383 14.002405 6.168830 30 C 5.859216 5.289540 6.687668 13.825576 6.115631 31 C 4.871780 4.781386 5.350091 12.581151 5.372568 32 H 2.098721 2.151035 6.354855 9.693617 1.080432 33 H 3.230820 2.148826 6.125854 12.279299 3.148068 34 H 3.145736 4.894207 2.016430 8.195082 4.254635 35 H 5.106458 6.114422 3.321550 10.946518 6.145306 36 H 6.938802 8.956995 3.349986 7.703601 8.245716 37 H 6.922226 9.127516 4.066651 5.637191 8.139938 38 H 8.110618 10.349075 5.836240 3.483979 9.167655 39 H 6.634341 8.688159 4.894490 3.489082 7.492631 40 H 5.128680 7.204171 2.519694 5.651247 6.210559 41 H 4.122001 4.353676 4.999507 10.842394 4.442596 42 H 7.036572 6.029480 8.306982 15.014309 6.979289 43 H 6.656193 5.978993 7.432213 14.713284 6.893961 44 H 3.259952 3.978603 4.038762 10.910587 4.128325 45 H 2.506879 4.192597 2.724903 9.139388 3.744305 46 H 5.565108 6.844472 2.972848 9.620331 6.558382 47 H 6.612049 7.847641 3.467776 10.532181 7.686546 48 H 6.028864 6.828322 4.173122 11.315516 6.889997 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332633 1.550278 0.000000 14 C 4.757845 2.549512 1.560284 0.000000 15 C 5.823317 3.914570 2.549920 1.534528 0.000000 16 C 5.431433 2.956392 2.519684 1.506435 2.483362 17 C 7.213072 4.762415 4.813718 3.913962 4.678815 18 C 6.666186 4.352939 4.273119 3.670948 4.347260 19 C 10.383277 8.933422 8.947528 8.927207 9.260061 20 C 7.384676 5.330356 5.292968 4.938429 5.479199 21 C 8.371015 6.360007 6.527521 6.144266 6.769308 22 C 9.254007 7.440830 7.598721 7.344159 7.883428 23 C 9.254776 7.635178 7.637343 7.540662 7.923017 24 C 8.372362 6.804371 6.617727 6.603143 6.862493 25 C 7.391596 5.607089 5.360125 5.240015 5.551714 26 C 3.205161 2.505047 1.524031 2.531403 3.009772 27 C 3.568165 3.563118 2.535887 3.625759 3.681613 28 C 4.203034 4.693195 3.806573 4.771997 4.693532 29 C 4.523692 5.048762 4.346820 5.122780 5.147423 30 C 4.237500 4.365210 3.842853 4.415302 4.688994 31 C 3.584153 3.090220 2.554047 3.111838 3.649194 32 H 3.129568 4.454426 5.178359 6.606807 7.553485 33 H 1.081597 2.861585 3.525859 4.817417 5.837181 34 H 4.281826 2.622216 1.931532 2.536920 3.106731 35 H 4.895393 2.768313 2.165949 1.093334 2.160867 36 H 8.138459 5.720359 5.872012 4.950008 5.679401 37 H 8.606636 6.502862 6.806565 6.303114 7.046348 38 H 10.092327 8.299556 8.558225 8.276060 8.865640 39 H 8.626569 7.271503 6.969344 7.084824 7.205648 40 H 6.838655 5.127651 4.648711 4.614744 4.772548 41 H 3.859458 3.810867 2.736482 3.877215 3.825180 42 H 5.346912 6.093337 5.429672 6.175238 6.117886 43 H 4.902188 5.042143 4.687620 5.084947 5.405946 44 H 2.748667 1.091606 2.187454 2.818663 4.240887 45 H 3.314490 1.091668 2.179275 2.761069 4.184079 46 H 5.981076 4.192753 2.765394 2.163005 1.091741 47 H 6.787347 4.713555 3.502545 2.171211 1.092239 48 H 5.787567 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229740 0.000000 21 C 4.715819 3.026315 2.502251 3.721979 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538796 4.937616 3.764482 2.456426 2.420365 25 C 4.154518 3.757126 2.486618 3.724069 1.399826 26 C 3.861388 6.237270 5.764051 10.336351 6.786027 27 C 4.890334 7.259064 6.597023 10.623136 7.434018 28 C 6.140719 8.543341 7.946923 11.972650 8.815744 29 C 6.575366 8.973370 8.566076 12.990131 9.583937 30 C 5.852805 8.173545 7.947324 12.764376 9.096518 31 C 4.503734 6.807731 6.584549 11.501019 7.754055 32 H 6.771826 7.995988 7.091433 8.940681 7.186801 33 H 5.693866 7.604685 7.196169 11.288446 8.065648 34 H 2.522475 4.278917 3.262420 7.142191 3.856184 35 H 2.120273 4.255642 4.327230 9.806261 5.702960 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817358 2.737931 2.724186 4.589582 2.159709 38 H 6.862703 5.071777 4.650708 2.671082 3.405947 39 H 6.184730 5.877935 4.636271 2.673106 3.405342 40 H 3.772835 4.023322 2.683259 4.600321 2.149140 41 H 4.929958 7.191076 6.352621 9.895157 7.004760 42 H 7.641058 10.040348 9.644634 14.016553 10.657954 43 H 6.484418 8.709547 8.627265 13.634111 9.850254 44 H 3.351612 5.078106 4.946100 9.821001 6.065589 45 H 2.564226 3.917458 3.498410 8.054315 4.423346 46 H 2.756048 4.794578 4.179187 8.561099 5.074708 47 H 2.696659 4.495619 4.398061 9.428281 5.583270 48 H 3.437404 5.712067 5.401925 10.235683 6.524948 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043171 9.094191 9.062685 7.972177 6.755457 27 C 8.751709 9.673149 9.446130 8.242704 7.147604 28 C 10.133505 11.059488 10.815943 9.594841 8.519473 29 C 10.860043 11.885017 11.770825 10.608548 9.453287 30 C 10.304281 11.426037 11.472668 10.406419 9.166395 31 C 8.939922 10.082329 10.183432 9.165267 7.896521 32 H 7.977261 8.427351 8.140715 7.360332 6.849362 33 H 9.077011 10.046683 10.108103 9.211302 8.148988 34 H 5.175504 6.058441 5.889982 4.774800 3.598502 35 H 6.796189 8.068383 8.396182 7.547219 6.170877 36 H 2.926053 4.245386 5.259627 5.274999 4.279024 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344027 9.150906 8.790034 7.531572 6.537528 42 H 11.939723 12.955291 12.815458 11.634104 10.498748 43 H 11.007183 12.180943 12.313815 11.297212 10.025321 44 H 7.008933 8.169852 8.492961 7.737002 6.502725 45 H 5.355606 6.449363 6.740542 6.029443 4.845746 46 H 6.432127 7.417495 7.287107 6.130093 4.898554 47 H 6.784364 7.936836 8.077409 7.109328 5.797389 48 H 7.829514 8.930533 8.921478 7.809958 6.527721 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555783 5.486448 6.282405 7.062442 7.116619 33 H 3.025998 3.484092 3.852032 3.854814 3.435910 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739866 4.020297 4.968306 5.018288 4.062169 36 H 7.288109 8.332774 9.610357 10.006594 9.160149 37 H 8.325712 9.172543 10.535574 11.145391 10.466068 38 H 10.066720 10.690409 12.076606 12.870382 12.364819 39 H 8.213275 8.302450 9.607610 10.716227 10.653839 40 H 5.948210 6.225141 7.577968 8.564185 8.370333 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734892 3.973915 4.898677 4.949037 4.018683 45 H 3.456499 4.470859 5.686999 6.109058 5.412055 46 H 3.350394 3.701919 4.812320 5.528507 5.299698 47 H 4.010668 4.736858 5.666154 6.000052 5.444446 48 H 2.669736 3.181403 3.947202 4.292493 3.923314 31 32 33 34 35 31 C 0.000000 32 H 6.411555 0.000000 33 H 2.987868 4.162497 0.000000 34 H 4.436404 4.881005 4.865383 0.000000 35 H 2.792150 7.124610 4.746488 3.537607 0.000000 36 H 7.798887 8.815339 8.533843 5.318128 5.198803 37 H 9.084060 8.440406 9.244503 5.702682 6.800880 38 H 11.008041 9.191804 10.887754 7.081064 8.937807 39 H 9.484277 7.399863 9.493942 5.053154 8.091920 40 H 7.156007 6.464178 7.559683 2.810584 5.629110 41 H 3.371464 5.128770 4.055739 3.180201 4.515090 42 H 3.388367 7.825387 4.616147 6.935453 6.025882 43 H 2.133800 7.914569 3.969328 6.558044 4.529360 44 H 2.787699 5.163008 2.714201 3.617903 2.592946 45 H 4.094692 4.590166 3.807015 2.510083 3.091211 46 H 4.293677 7.291118 6.156088 2.657905 3.062331 47 H 4.447390 8.528198 6.766032 3.933989 2.517889 48 H 3.119813 7.773040 5.643899 3.751427 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309957 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289129 4.958116 4.298251 0.000000 40 H 4.746983 4.295629 4.958571 2.481846 0.000000 41 H 8.267795 8.877828 10.191185 7.486487 5.567684 42 H 11.068915 12.228526 13.944790 11.703253 9.590498 43 H 9.643813 11.082730 13.086153 11.599309 9.274008 44 H 5.966004 7.004360 8.971576 8.267253 6.075402 45 H 4.824984 5.459941 7.269948 6.604389 4.538207 46 H 5.807191 6.867843 8.445866 6.358122 4.011342 47 H 5.388589 6.974374 8.872149 7.525467 5.128699 48 H 6.710521 8.108403 9.923089 8.076556 5.683613 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466633 5.945760 4.491571 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530796 6.493092 6.136206 4.755740 4.369449 47 H 4.902373 6.922402 6.029079 4.927153 4.844574 48 H 3.520055 5.196623 4.635341 4.446887 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215151222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000024 0.000008 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3090 1477. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000068 -0.000004354 -0.000002088 2 9 -0.000001148 -0.000001858 -0.000000524 3 9 0.000001939 0.000004353 0.000001558 4 8 0.000000747 0.000001294 0.000000413 5 7 -0.000002810 0.000001055 0.000001407 6 7 -0.000003010 0.000001913 0.000001933 7 7 -0.000004168 0.000003248 0.000002817 8 7 0.000000912 -0.000001355 -0.000000797 9 7 0.000001260 0.000001549 0.000000447 10 6 -0.000003788 0.000003216 0.000002723 11 6 -0.000003397 0.000001944 0.000001992 12 6 -0.000002024 -0.000000313 0.000000440 13 6 0.000000054 -0.000000070 0.000000054 14 6 0.000000878 -0.000001541 -0.000001103 15 6 0.000002880 -0.000001194 -0.000001496 16 6 0.000000577 -0.000002144 -0.000001302 17 6 0.000000068 -0.000003915 -0.000001964 18 6 0.000000368 -0.000002252 -0.000001234 19 6 0.000001001 0.000000952 0.000000035 20 6 0.000000545 -0.000001433 -0.000000894 21 6 -0.000000182 -0.000002212 -0.000001064 22 6 -0.000000040 -0.000001458 -0.000000697 23 6 0.000000964 0.000000090 -0.000000192 24 6 0.000001679 0.000000924 -0.000000085 25 6 0.000001476 0.000000137 -0.000000389 26 6 0.000000164 0.000000683 0.000000265 27 6 0.000001066 0.000002238 0.000000758 28 6 0.000001254 0.000002827 0.000000946 29 6 0.000000526 0.000001871 0.000000796 30 6 -0.000000187 0.000000271 0.000000189 31 6 -0.000000434 -0.000000255 -0.000000086 32 1 -0.000004082 0.000004194 0.000003330 33 1 -0.000003515 0.000001320 0.000001772 34 1 0.000000684 0.000000843 0.000000224 35 1 0.000000308 -0.000002472 -0.000001318 36 1 -0.000000254 -0.000004890 -0.000002352 37 1 -0.000000879 -0.000003470 -0.000001430 38 1 -0.000000587 -0.000002082 -0.000000842 39 1 0.000002347 0.000002162 0.000000329 40 1 0.000002061 0.000000760 -0.000000259 41 1 0.000001517 0.000003016 0.000001036 42 1 0.000000745 0.000002363 0.000000936 43 1 -0.000000702 -0.000000539 -0.000000029 44 1 -0.000002635 -0.000001285 0.000000196 45 1 -0.000002203 -0.000000898 0.000000258 46 1 0.000003461 -0.000000212 -0.000001156 47 1 0.000003509 -0.000002265 -0.000002202 48 1 0.000003119 -0.000000758 -0.000001348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004890 RMS 0.000001852 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 0.000000038 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= -3.82D-11 DEPred=-4.54D-11 R= 8.41D-01 Trust test= 8.41D-01 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.94340978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 -0.00000 0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 -0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 -0.00000 0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 -0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 -0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 -0.00000 0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A81 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A83 2.14873 -0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14029 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 -0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D2 3.12150 0.00000 0.00000 -0.00000 -0.00000 3.12150 D3 0.00742 0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 -0.00000 0.00000 -0.00000 -0.00000 -3.11002 D5 1.18028 -0.00000 0.00000 -0.00001 -0.00001 1.18027 D6 -0.94344 0.00000 0.00000 -0.00001 -0.00001 -0.94345 D7 -3.03978 0.00000 0.00000 -0.00001 -0.00001 -3.03979 D8 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D9 3.08010 -0.00000 0.00000 0.00000 0.00000 3.08010 D10 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 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0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 -0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.511846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963350 7.933986 6.651634 2 9 0 -2.033482 10.791893 2.892941 3 9 0 2.330434 9.570819 -0.073274 4 8 0 1.107540 8.410831 4.416122 5 7 0 1.139989 11.152623 5.064388 6 7 0 2.168751 10.875913 5.890110 7 7 0 2.738525 12.508543 4.434592 8 7 0 -0.478881 7.355815 6.488332 9 7 0 3.707009 4.241685 12.056721 10 6 0 3.100287 11.713523 5.476453 11 6 0 1.500071 12.121400 4.200883 12 6 0 -0.086697 10.387078 5.130331 13 6 0 -0.047048 9.169786 4.171170 14 6 0 -1.327771 8.298335 4.357737 15 6 0 -1.293610 7.068917 3.440055 16 6 0 -1.457886 7.852544 5.790806 17 6 0 -2.195275 7.250125 8.027586 18 6 0 -0.874476 7.014116 7.766721 19 6 0 2.936079 4.714000 11.333924 20 6 0 0.108861 6.431824 8.698280 21 6 0 -0.140713 6.388289 10.075658 22 6 0 0.780880 5.823543 10.942999 23 6 0 1.975858 5.299558 10.436798 24 6 0 2.241284 5.346985 9.064426 25 6 0 1.310566 5.910792 8.204374 26 6 0 0.048636 9.668731 2.734309 27 6 0 1.163737 9.371494 1.952153 28 6 0 1.248237 9.869674 0.660843 29 6 0 0.260976 10.664947 0.101224 30 6 0 -0.856144 10.968321 0.872965 31 6 0 -0.940069 10.468426 2.161393 32 1 0 4.072587 11.757368 5.945541 33 1 0 0.833756 12.504642 3.439961 34 1 0 1.010899 8.011555 5.298140 35 1 0 -2.196966 8.913812 4.110618 36 1 0 -2.752098 7.042082 8.928918 37 1 0 -1.053387 6.815278 10.477742 38 1 0 0.587734 5.792809 12.009295 39 1 0 3.170510 4.941066 8.680816 40 1 0 1.505600 5.946002 7.138825 41 1 0 1.961101 8.762104 2.357481 42 1 0 0.371487 11.034074 -0.911211 43 1 0 -1.661408 11.585873 0.492834 44 1 0 -0.929916 11.037469 4.890378 45 1 0 -0.180550 10.044668 6.162651 46 1 0 -0.400361 6.477147 3.649375 47 1 0 -2.176674 6.447449 3.604251 48 1 0 -1.273989 7.375093 2.391693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812491 0.000000 3 F 8.713654 5.416015 0.000000 4 O 4.668730 4.225584 4.795385 0.000000 5 N 5.451272 3.862153 5.505891 2.817575 0.000000 6 N 5.964337 5.162251 6.106665 3.061934 1.347863 7 N 7.638929 5.300531 5.396075 4.410408 2.188717 8 N 2.556078 5.210590 7.473497 2.814932 4.366246 9 N 9.345680 12.642520 13.320338 9.083929 10.160875 10 C 7.241108 5.820611 5.998610 4.000389 2.080186 11 C 6.592628 3.995534 5.046125 3.737476 1.346784 12 C 4.075188 2.993285 5.795369 2.416992 1.447469 13 C 4.023024 2.865488 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885196 2.438607 3.838770 15 C 3.721642 3.835010 5.633532 2.918726 5.023696 16 C 1.736111 4.167578 7.189664 2.963587 4.262295 17 C 1.717803 6.239782 9.565123 5.029761 5.927396 18 C 2.540270 6.274442 8.847242 4.135905 5.337407 19 C 8.191179 11.527685 12.412882 8.053949 9.164545 20 C 3.985440 7.569795 9.577517 4.821898 6.046019 21 C 4.698978 8.635145 10.919518 6.138335 7.032205 22 C 6.073635 9.869578 11.738886 7.028576 7.942677 23 C 6.757474 10.156295 11.350375 6.832461 7.988732 24 C 6.293041 9.274043 10.067089 5.681484 7.135727 25 C 4.977014 7.951046 9.107984 4.543376 6.112725 26 C 5.237064 2.371049 3.619214 2.352039 2.970228 27 C 6.417508 3.622820 2.345904 2.645218 3.585944 28 C 7.574559 4.074608 1.341414 4.031147 4.587906 29 C 7.795018 3.615845 2.347386 4.941261 5.063940 30 C 6.858610 2.344686 3.605920 4.790696 4.646132 31 C 5.538892 1.354749 4.061481 3.675623 3.636227 32 H 8.038733 6.894533 6.636432 4.725456 3.121263 33 H 6.754537 3.384345 4.815619 4.217480 2.135532 34 H 4.199122 4.773209 5.746700 0.972994 3.152398 35 H 2.829163 2.244250 6.199513 3.356499 4.130039 36 H 2.454820 7.142164 10.642655 6.093899 6.854158 37 H 4.420245 8.619934 11.417845 6.630131 7.275154 38 H 6.774907 10.722384 12.778843 8.048634 8.790013 39 H 7.120350 9.737207 9.938533 5.872199 7.468936 40 H 4.915379 7.350870 8.113816 3.694177 5.616570 41 H 6.586027 4.512588 2.588241 2.256095 3.703533 42 H 8.827701 4.507116 2.584710 5.983616 6.025979 43 H 7.277510 2.555261 4.507296 5.756749 5.379092 44 H 4.107127 2.295195 6.117090 3.357882 2.080395 45 H 3.526764 3.831802 6.739164 2.716425 2.043911 46 H 4.207714 4.675073 5.557531 2.569202 5.122013 47 H 3.480690 4.404619 6.602549 3.911530 5.938933 48 H 4.616644 3.535902 4.887651 3.292832 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445100 6.412500 0.000000 9 N 9.187291 11.286086 7.630625 0.000000 10 C 1.319266 1.359560 5.729220 9.974788 0.000000 11 C 2.202693 1.318435 5.644419 11.343486 2.086656 12 C 2.429664 3.600910 3.344627 10.006645 3.469312 13 C 3.282589 4.356158 2.974258 10.028012 4.252068 14 C 4.606272 5.853762 2.479595 10.053843 5.702871 15 C 5.699467 6.843738 3.168293 10.355981 6.710112 16 C 4.722618 6.413074 1.300666 8.886851 5.981882 17 C 6.062992 8.056237 2.307917 7.753812 7.380595 18 C 5.262735 7.371946 1.381134 6.861521 6.567229 19 C 8.257910 10.411278 6.490062 1.157518 9.128540 20 C 5.646140 7.875321 2.466388 5.387253 6.872055 21 C 6.556768 8.807335 3.730867 4.830888 7.746927 22 C 7.279033 9.533151 4.876363 3.507831 8.363889 23 C 7.197591 9.411568 5.083731 2.596176 8.185860 24 C 6.375782 8.542279 4.250995 3.510536 7.358277 25 C 5.544793 7.731795 2.869671 4.834194 6.657052 26 C 3.988891 4.265091 4.440782 11.390517 4.584005 27 C 4.333686 4.299249 5.228583 11.614020 4.653602 28 C 5.404174 4.840018 6.577389 12.945495 5.479048 29 C 6.098796 5.321201 7.231382 14.002405 6.168815 30 C 5.859204 5.289529 6.687665 13.825570 6.115617 31 C 4.871770 4.781378 5.350088 12.581143 5.372557 32 H 2.098721 2.151035 6.354853 9.693588 1.080432 33 H 3.230820 2.148826 6.125847 12.279275 3.148068 34 H 3.145727 4.894212 2.016431 8.195080 4.254633 35 H 5.106459 6.114420 3.321549 10.946517 6.145306 36 H 6.938831 8.957015 3.349986 7.703599 8.245744 37 H 6.922233 9.127515 4.066649 5.637191 8.139945 38 H 8.110610 10.349063 5.836239 3.483979 9.167650 39 H 6.634303 8.688138 4.894492 3.489082 7.492599 40 H 5.128653 7.204160 2.519698 5.651248 6.210540 41 H 4.121987 4.353687 4.999509 10.842400 4.442590 42 H 7.036557 6.029473 8.306982 15.014310 6.979273 43 H 6.656181 5.978979 7.432210 14.713275 6.893946 44 H 3.259953 3.978600 4.038745 10.910555 4.128325 45 H 2.506883 4.192597 2.724885 9.139353 3.744307 46 H 5.565103 6.844481 2.972861 9.620356 6.558382 47 H 6.612047 7.847645 3.467788 10.532206 7.686547 48 H 6.028857 6.828324 4.173130 11.315535 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332639 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823323 3.914571 2.549920 1.534528 0.000000 16 C 5.431436 2.956392 2.519685 1.506435 2.483362 17 C 7.213082 4.762422 4.813722 3.913962 4.678811 18 C 6.666185 4.352933 4.273118 3.670949 4.347265 19 C 10.383254 8.933396 8.947520 8.927209 9.260079 20 C 7.384668 5.330341 5.292964 4.938430 5.479210 21 C 8.371004 6.359992 6.527517 6.144266 6.769316 22 C 9.253992 7.440810 7.598715 7.344159 7.883440 23 C 9.254757 7.635155 7.637336 7.540664 7.923033 24 C 8.372344 6.804348 6.617721 6.603147 6.862512 25 C 7.391583 5.607069 5.360121 5.240019 5.551730 26 C 3.205166 2.505047 1.524031 2.531403 3.009773 27 C 3.568177 3.563118 2.535887 3.625758 3.681613 28 C 4.203043 4.693195 3.806574 4.771997 4.693533 29 C 4.523694 5.048762 4.346820 5.122780 5.147424 30 C 4.237496 4.365209 3.842853 4.415302 4.688996 31 C 3.584149 3.090219 2.554047 3.111838 3.649196 32 H 3.129567 4.454426 5.178356 6.606807 7.553483 33 H 1.081597 2.861584 3.525869 4.817420 5.837191 34 H 4.281832 2.622211 1.931532 2.536924 3.106736 35 H 4.895391 2.768314 2.165949 1.093334 2.160867 36 H 8.138472 5.720370 5.872017 4.950007 5.679395 37 H 8.606628 6.502850 6.806562 6.303111 7.046352 38 H 10.092310 8.299537 8.558220 8.276059 8.865651 39 H 8.626549 7.271478 6.969337 7.084829 7.205670 40 H 6.838645 5.127633 4.648707 4.614749 4.772568 41 H 3.859475 3.810868 2.736482 3.877214 3.825178 42 H 5.346913 6.093337 5.429672 6.175237 6.117887 43 H 4.902179 5.042142 4.687621 5.084948 5.405949 44 H 2.748662 1.091605 2.187454 2.818661 4.240886 45 H 3.314489 1.091668 2.179275 2.761071 4.184080 46 H 5.981086 4.192753 2.765394 2.163005 1.091741 47 H 6.787352 4.713556 3.502545 2.171211 1.092239 48 H 5.787573 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237273 5.764051 10.336346 6.786026 27 C 4.890335 7.259067 6.597026 10.623139 7.434020 28 C 6.140720 8.543343 7.946925 11.972654 8.815746 29 C 6.575366 8.973371 8.566076 12.990131 9.583937 30 C 5.852804 8.173546 7.947323 12.764370 9.096515 31 C 4.503733 6.807733 6.584547 11.501012 7.754051 32 H 6.771833 7.996015 7.091443 8.940657 7.186801 33 H 5.693867 7.604688 7.196165 11.288424 8.065638 34 H 2.522480 4.278925 3.262425 7.142189 3.856186 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817355 2.737931 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772838 4.023321 2.683260 4.600321 2.149140 41 H 4.929959 7.191080 6.352624 9.895163 7.004765 42 H 7.641058 10.040349 9.644635 14.016554 10.657954 43 H 6.484418 8.709547 8.627262 13.634102 9.850250 44 H 3.351607 5.078108 4.946088 9.820970 6.065570 45 H 2.564228 3.917470 3.498402 8.054282 4.423326 46 H 2.756048 4.794574 4.179194 8.561122 5.074722 47 H 2.696660 4.495612 4.398067 9.428305 5.583283 48 H 3.437404 5.712064 5.401929 10.235701 6.524958 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094187 9.062681 7.972175 6.755456 27 C 8.751711 9.673151 9.446132 8.242707 7.147607 28 C 10.133507 11.059490 10.815946 9.594846 8.519477 29 C 10.860041 11.885015 11.770825 10.608550 9.453289 30 C 10.304275 11.426030 11.472663 10.406417 9.166394 31 C 8.939915 10.082322 10.183426 9.165263 7.896519 32 H 7.977266 8.427348 8.140698 7.360307 6.849346 33 H 9.076995 10.046664 10.108084 9.211287 8.148978 34 H 5.175507 6.058443 5.889981 4.774797 3.598500 35 H 6.796185 8.068380 8.396180 7.547220 6.170879 36 H 2.926054 4.245385 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344032 9.150912 8.790040 7.531578 6.537533 42 H 11.939721 12.955289 12.815459 11.634107 10.498751 43 H 11.007175 12.180934 12.313808 11.297209 10.025319 44 H 7.008911 8.169826 8.492933 7.736976 6.502703 45 H 5.355587 6.449338 6.740511 6.029412 4.845719 46 H 6.432140 7.417512 7.287129 6.130117 4.898576 47 H 6.784375 7.936851 8.077430 7.109353 5.797411 48 H 7.829522 8.930544 8.921494 7.809977 6.527738 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555772 5.486433 6.282386 7.062422 7.116601 33 H 3.026013 3.484118 3.852058 3.854830 3.435915 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020296 4.968305 5.018287 4.062168 36 H 7.288112 8.332778 9.610360 10.006595 9.160151 37 H 8.325708 9.172544 10.535574 11.145386 10.466060 38 H 10.066715 10.690410 12.076608 12.870379 12.364811 39 H 8.213273 8.302454 9.607616 10.716231 10.653839 40 H 5.948211 6.225145 7.577974 8.564190 8.370335 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949040 4.018685 45 H 3.456499 4.470858 5.686998 6.109058 5.412055 46 H 3.350395 3.701920 4.812321 5.528509 5.299701 47 H 4.010669 4.736858 5.666153 6.000053 5.444447 48 H 2.669737 3.181402 3.947201 4.292494 3.923316 31 32 33 34 35 31 C 0.000000 32 H 6.411542 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436404 4.881002 4.865393 0.000000 35 H 2.792149 7.124609 4.746486 3.537609 0.000000 36 H 7.798890 8.815372 8.533848 5.318136 5.198803 37 H 9.084052 8.440421 9.244487 5.702686 6.800874 38 H 11.008031 9.191805 10.887733 7.081066 8.937802 39 H 9.484274 7.399827 9.493928 5.053149 8.091923 40 H 7.156008 6.464157 7.559678 2.810579 5.629114 41 H 3.371464 5.128758 4.055769 3.180202 4.515089 42 H 3.388367 7.825365 4.616163 6.935453 6.025880 43 H 2.133800 7.914551 3.969325 6.558044 4.529360 44 H 2.787701 5.163009 2.714194 3.617898 2.592945 45 H 4.094693 4.590169 3.807011 2.510076 3.091215 46 H 4.293679 7.291116 6.156102 2.657911 3.062331 47 H 4.447391 8.528198 6.766039 3.933995 2.517889 48 H 3.119815 7.773033 5.643911 3.751431 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309960 0.000000 38 H 4.712100 2.466653 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267800 8.877833 10.191191 7.486493 5.567689 42 H 11.068917 12.228522 13.944787 11.703258 9.590503 43 H 9.643814 11.082719 13.086141 11.599307 9.274010 44 H 5.966010 7.004340 8.971549 8.267226 6.075383 45 H 4.824999 5.459928 7.269925 6.604355 4.538180 46 H 5.807185 6.867851 8.445881 6.358150 4.011367 47 H 5.388579 6.974379 8.872163 7.525496 5.128724 48 H 6.710515 8.108406 9.923099 8.076579 5.683632 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945763 4.491573 0.000000 45 H 4.550930 7.164021 6.059297 1.779292 0.000000 46 H 3.530796 6.493094 6.136209 4.755739 4.369448 47 H 4.902371 6.922402 6.029081 4.927151 4.844576 48 H 3.520053 5.196624 4.635345 4.446888 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216240130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000026 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1359 732. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000136 -0.000004245 -0.000002165 2 9 -0.000001198 -0.000001847 -0.000000543 3 9 0.000001986 0.000004375 0.000001526 4 8 0.000000731 0.000001289 0.000000514 5 7 -0.000003019 0.000001092 0.000001469 6 7 -0.000003043 0.000002228 0.000001970 7 7 -0.000003983 0.000003180 0.000002894 8 7 0.000000582 -0.000001309 -0.000001172 9 7 0.000001124 0.000001555 0.000000294 10 6 -0.000003659 0.000003215 0.000002768 11 6 -0.000003531 0.000001625 0.000001932 12 6 -0.000001929 -0.000000456 0.000000396 13 6 -0.000000134 0.000000130 -0.000000074 14 6 0.000000919 -0.000001546 -0.000000935 15 6 0.000002879 -0.000001173 -0.000001458 16 6 0.000000655 -0.000002312 -0.000001229 17 6 -0.000000092 -0.000003832 -0.000001847 18 6 0.000000545 -0.000002283 -0.000001280 19 6 0.000001312 0.000000835 0.000000353 20 6 0.000000633 -0.000001455 -0.000000899 21 6 -0.000000133 -0.000002248 -0.000001021 22 6 -0.000000059 -0.000001442 -0.000000740 23 6 0.000000814 0.000000137 -0.000000286 24 6 0.000001598 0.000000941 -0.000000129 25 6 0.000001495 0.000000151 -0.000000400 26 6 0.000000294 0.000000611 0.000000191 27 6 0.000000950 0.000002283 0.000000866 28 6 0.000001178 0.000002795 0.000001076 29 6 0.000000655 0.000001860 0.000000664 30 6 -0.000000282 0.000000264 0.000000221 31 6 -0.000000288 -0.000000396 0.000000075 32 1 -0.000004083 0.000004245 0.000003359 33 1 -0.000003500 0.000001331 0.000001678 34 1 0.000000727 0.000000856 0.000000182 35 1 0.000000344 -0.000002501 -0.000001328 36 1 -0.000000299 -0.000004883 -0.000002261 37 1 -0.000000919 -0.000003431 -0.000001411 38 1 -0.000000571 -0.000002091 -0.000000833 39 1 0.000002356 0.000002134 0.000000342 40 1 0.000002051 0.000000766 -0.000000260 41 1 0.000001506 0.000003089 0.000001010 42 1 0.000000731 0.000002363 0.000000918 43 1 -0.000000759 -0.000000533 -0.000000063 44 1 -0.000002620 -0.000001264 0.000000171 45 1 -0.000002169 -0.000000839 0.000000210 46 1 0.000003416 -0.000000189 -0.000001187 47 1 0.000003520 -0.000002280 -0.000002220 48 1 0.000003136 -0.000000792 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004883 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000081 Search for a local minimum. Step number 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= 3.64D-11 DEPred=-8.51D-12 R=-4.27D+00 Trust test=-4.27D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.50416808D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616928D-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 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-4.638948D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963327 7.934063 6.651667 2 9 0 -2.033498 10.791865 2.892907 3 9 0 2.330457 9.570811 -0.073258 4 8 0 1.107545 8.410868 4.416146 5 7 0 1.139960 11.152659 5.064386 6 7 0 2.168699 10.875980 5.890147 7 7 0 2.738513 12.508559 4.434589 8 7 0 -0.478878 7.355814 6.488335 9 7 0 3.706995 4.241584 12.056679 10 6 0 3.100246 11.713577 5.476488 11 6 0 1.500066 12.121404 4.200857 12 6 0 -0.086723 10.387108 5.130317 13 6 0 -0.047052 9.169804 4.171173 14 6 0 -1.327765 8.298339 4.357744 15 6 0 -1.293582 7.068910 3.440078 16 6 0 -1.457879 7.852564 5.790818 17 6 0 -2.195253 7.250195 8.027616 18 6 0 -0.874465 7.014141 7.766733 19 6 0 2.936071 4.713922 11.333892 20 6 0 0.108868 6.431825 8.698282 21 6 0 -0.140694 6.388290 10.075662 22 6 0 0.780894 5.823519 10.942992 23 6 0 1.975855 5.299508 10.436778 24 6 0 2.241269 5.346934 9.064404 25 6 0 1.310556 5.910766 8.204363 26 6 0 0.048637 9.668729 2.734306 27 6 0 1.163748 9.371498 1.952163 28 6 0 1.248250 9.869661 0.660847 29 6 0 0.260983 10.664913 0.101209 30 6 0 -0.856148 10.968281 0.872938 31 6 0 -0.940076 10.468403 2.161372 32 1 0 4.072533 11.757441 5.945603 33 1 0 0.833773 12.504619 3.439901 34 1 0 1.010895 8.011585 5.298159 35 1 0 -2.196966 8.913802 4.110614 36 1 0 -2.752070 7.042181 8.928959 37 1 0 -1.053354 6.815298 10.477757 38 1 0 0.587757 5.792785 12.009290 39 1 0 3.170481 4.940995 8.680784 40 1 0 1.505580 5.945976 7.138812 41 1 0 1.961117 8.762125 2.357505 42 1 0 0.371496 11.034028 -0.911230 43 1 0 -1.661418 11.585816 0.492792 44 1 0 -0.929942 11.037491 4.890344 45 1 0 -0.180589 10.044711 6.162641 46 1 0 -0.400328 6.477154 3.649411 47 1 0 -2.176641 6.447434 3.604276 48 1 0 -1.273958 7.375074 2.391712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812472 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668715 4.225583 4.795386 0.000000 5 N 5.451218 3.862166 5.505898 2.817567 0.000000 6 N 5.964267 5.162266 6.106704 3.061945 1.347864 7 N 7.638876 5.300557 5.396068 4.410382 2.188717 8 N 2.556078 5.210603 7.473492 2.814933 4.366268 9 N 9.345681 12.642553 13.320319 9.083932 10.160944 10 C 7.241042 5.820633 5.998641 4.000383 2.080187 11 C 6.592585 3.995558 5.046100 3.737446 1.346784 12 C 4.075142 2.993287 5.795368 2.416991 1.447469 13 C 4.023005 2.865487 4.881450 1.403242 2.477608 14 C 2.840747 2.976824 5.885198 2.438608 3.838770 15 C 3.721672 3.835005 5.633534 2.918728 5.023695 16 C 1.736110 4.167579 7.189662 2.963583 4.262288 17 C 1.717803 6.239777 9.565117 5.029747 5.927360 18 C 2.540270 6.274451 8.847234 4.135897 5.337407 19 C 8.191180 11.527716 12.412865 8.053951 9.164608 20 C 3.985440 7.569812 9.577505 4.821894 6.046042 21 C 4.698979 8.635169 10.919506 6.138326 7.032223 22 C 6.073636 9.869606 11.738871 7.028570 7.942711 23 C 6.757474 10.156322 11.350358 6.832462 7.988785 24 C 6.293040 9.274065 10.067073 5.681490 7.135788 25 C 4.977014 7.951062 9.107971 4.543381 6.112773 26 C 5.237052 2.371049 3.619213 2.352039 2.970237 27 C 6.417500 3.622820 2.345904 2.645219 3.585950 28 C 7.574553 4.074608 1.341414 4.031147 4.587916 29 C 7.795012 3.615845 2.347386 4.941261 5.063954 30 C 6.858600 2.344686 3.605920 4.790696 4.646147 31 C 5.538879 1.354749 4.061480 3.675623 3.636241 32 H 8.038660 6.894556 6.636480 4.725457 3.121263 33 H 6.754509 3.384372 4.815556 4.217441 2.135533 34 H 4.199099 4.773209 5.746699 0.972994 3.152405 35 H 2.829161 2.244249 6.199516 3.356499 4.130041 36 H 2.454820 7.142156 10.642648 6.093883 6.854112 37 H 4.420248 8.619960 11.417835 6.630118 7.275157 38 H 6.774909 10.722416 12.778828 8.048625 8.790043 39 H 7.120349 9.737227 9.938515 5.872211 7.469010 40 H 4.915377 7.350879 8.113803 3.694189 5.616624 41 H 6.586020 4.512588 2.588242 2.256096 3.703533 42 H 8.827697 4.507116 2.584710 5.983616 6.025994 43 H 7.277500 2.555261 4.507296 5.756749 5.379109 44 H 4.107089 2.295195 6.117082 3.357881 2.080397 45 H 3.526699 3.831797 6.739167 2.716428 2.043909 46 H 4.207742 4.675069 5.557532 2.569205 5.122010 47 H 3.480738 4.404614 6.602550 3.911532 5.938932 48 H 4.616672 3.535896 4.887653 3.292834 5.219228 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445117 6.412508 0.000000 9 N 9.187365 11.286146 7.630624 0.000000 10 C 1.319266 1.359559 5.729229 9.974855 0.000000 11 C 2.202693 1.318435 5.644433 11.343547 2.086656 12 C 2.429664 3.600910 3.344659 10.006710 3.469312 13 C 3.282600 4.356150 2.974268 10.028032 4.252071 14 C 4.606273 5.853757 2.479592 10.053839 5.702869 15 C 5.699475 6.843729 3.168268 10.355934 6.710113 16 C 4.722603 6.413061 1.300666 8.886851 5.981866 17 C 6.062934 8.056195 2.307917 7.753814 7.380538 18 C 5.262720 7.371935 1.381134 6.861522 6.567210 19 C 8.257976 10.411330 6.490062 1.157518 9.128598 20 C 5.646153 7.875329 2.466388 5.387254 6.872060 21 C 6.556767 8.807340 3.730869 4.830889 7.746920 22 C 7.279052 9.533171 4.876364 3.507832 8.363901 23 C 7.197645 9.411607 5.083731 2.596176 8.185904 24 C 6.375855 8.542325 4.250992 3.510536 7.358337 25 C 5.544850 7.731826 2.869667 4.834194 6.657094 26 C 3.988917 4.265094 4.440786 11.390528 4.584025 27 C 4.333719 4.299242 5.228581 11.614016 4.653625 28 C 5.404211 4.840020 6.577387 12.945489 5.479080 29 C 6.098831 5.321218 7.231383 14.002408 6.168852 30 C 5.859233 5.289556 6.687670 13.825585 6.115651 31 C 4.871793 4.781398 5.350096 12.581163 5.372584 32 H 2.098721 2.151035 6.354858 9.693656 1.080432 33 H 3.230820 2.148826 6.125863 12.279333 3.148068 34 H 3.145747 4.894200 2.016427 8.195087 4.254637 35 H 5.106458 6.114425 3.321552 10.946521 6.145308 36 H 6.938758 8.956961 3.349986 7.703603 8.245671 37 H 6.922206 9.127506 4.066654 5.637191 8.139915 38 H 8.110620 10.349080 5.836241 3.483980 9.167654 39 H 6.634400 8.688199 4.894488 3.489082 7.492684 40 H 5.128726 7.204196 2.519691 5.651248 6.210596 41 H 4.122019 4.353664 4.999504 10.842387 4.442605 42 H 7.036594 6.029493 8.306982 15.014310 6.979312 43 H 6.656208 5.979014 7.432217 14.713296 6.893982 44 H 3.259950 3.978607 4.038784 10.910632 4.128326 45 H 2.506874 4.192597 2.724926 9.139435 3.744302 46 H 5.565113 6.844463 2.972827 9.620293 6.558381 47 H 6.612051 7.847637 3.467758 10.532145 7.686545 48 H 6.028871 6.828319 4.173109 11.315487 6.890001 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332626 1.550278 0.000000 14 C 4.757843 2.549512 1.560284 0.000000 15 C 5.823311 3.914570 2.549920 1.534528 0.000000 16 C 5.431428 2.956390 2.519683 1.506434 2.483361 17 C 7.213054 4.762400 4.813711 3.913962 4.678822 18 C 6.666184 4.352945 4.273119 3.670947 4.347252 19 C 10.383309 8.933458 8.947538 8.927205 9.260034 20 C 7.384686 5.330375 5.292972 4.938427 5.479184 21 C 8.371023 6.360023 6.527524 6.144266 6.769296 22 C 9.254024 7.440853 7.598726 7.344159 7.883411 23 C 9.254802 7.635210 7.637352 7.540660 7.922993 24 C 8.372391 6.804406 6.617738 6.603139 6.862464 25 C 7.391617 5.607119 5.360134 5.240011 5.551688 26 C 3.205157 2.505047 1.524031 2.531403 3.009772 27 C 3.568154 3.563118 2.535887 3.625759 3.681613 28 C 4.203026 4.693195 3.806573 4.771997 4.693532 29 C 4.523694 5.048763 4.346820 5.122781 5.147422 30 C 4.237509 4.365210 3.842852 4.415302 4.688993 31 C 3.584160 3.090220 2.554047 3.111837 3.649193 32 H 3.129568 4.454426 5.178363 6.606807 7.553487 33 H 1.081597 2.861586 3.525848 4.817414 5.837172 34 H 4.281820 2.622222 1.931533 2.536916 3.106722 35 H 4.895396 2.768312 2.165949 1.093334 2.160867 36 H 8.138435 5.720340 5.872003 4.950008 5.679411 37 H 8.606637 6.502870 6.806566 6.303116 7.046343 38 H 10.092342 8.299578 8.558230 8.276060 8.865626 39 H 8.626605 7.271543 6.969356 7.084818 7.205615 40 H 6.838679 5.127683 4.648721 4.614737 4.772517 41 H 3.859439 3.810867 2.736482 3.877215 3.825181 42 H 5.346914 6.093337 5.429671 6.175238 6.117885 43 H 4.902201 5.042143 4.687620 5.084947 5.405945 44 H 2.748672 1.091606 2.187454 2.818666 4.240889 45 H 3.314492 1.091668 2.179275 2.761065 4.184076 46 H 5.981066 4.192753 2.765394 2.163005 1.091741 47 H 6.787343 4.713555 3.502545 2.171211 1.092239 48 H 5.787562 4.240500 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610191 5.704017 0.000000 20 C 3.595350 2.535448 1.474388 4.229741 0.000000 21 C 4.715820 3.026315 2.502251 3.721980 1.400483 22 C 5.972774 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196863 4.265376 1.438659 2.791084 24 C 5.538794 4.937617 3.764482 2.456426 2.420365 25 C 4.154517 3.757127 2.486618 3.724069 1.399826 26 C 3.861387 6.237265 5.764051 10.336357 6.786029 27 C 4.890333 7.259059 6.597020 10.623135 7.434015 28 C 6.140718 8.543337 7.946920 11.972647 8.815740 29 C 6.575366 8.973367 8.566075 12.990133 9.583936 30 C 5.852804 8.173541 7.947325 12.764384 9.096522 31 C 4.503733 6.807727 6.584551 11.501030 7.754060 32 H 6.771814 7.995947 7.091417 8.940714 7.186798 33 H 5.693865 7.604676 7.196173 11.288477 8.065661 34 H 2.522468 4.278905 3.262412 7.142195 3.856181 35 H 2.120274 4.255643 4.327231 9.806264 5.702963 36 H 3.489925 1.079692 2.208383 6.599957 2.934401 37 H 4.817361 2.737930 2.724186 4.589582 2.159709 38 H 6.862704 5.071776 4.650708 2.671083 3.405947 39 H 6.184727 5.877936 4.636271 2.673106 3.405342 40 H 3.772831 4.023323 2.683259 4.600322 2.149140 41 H 4.929956 7.191071 6.352615 9.895151 7.004754 42 H 7.641057 10.040346 9.644633 14.016554 10.657953 43 H 6.484418 8.709544 8.627267 13.634122 9.850259 44 H 3.351616 5.078099 4.946113 9.821043 6.065615 45 H 2.564221 3.917438 3.498418 8.054360 4.423371 46 H 2.756046 4.794583 4.179175 8.561063 5.074686 47 H 2.696660 4.495632 4.398053 9.428248 5.583251 48 H 3.437403 5.712074 5.401918 10.235656 6.524933 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043173 9.094194 9.062690 7.972182 6.755460 27 C 8.751705 9.673145 9.446127 8.242703 7.147603 28 C 10.133502 11.059484 10.815939 9.594838 8.519470 29 C 10.860044 11.885018 11.770826 10.608548 9.453286 30 C 10.304286 11.426044 11.472675 10.406424 9.166398 31 C 8.939928 10.082338 10.183442 9.165274 7.896527 32 H 7.977245 8.427349 8.140738 7.360370 6.849388 33 H 9.077026 10.046704 10.108129 9.211327 8.149007 34 H 5.175497 6.058438 5.889984 4.774807 3.598507 35 H 6.796195 8.068388 8.396184 7.547219 6.170876 36 H 2.926053 4.245386 5.259629 5.275001 4.279026 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150989 40 H 3.395725 3.874526 3.393474 2.146624 1.083823 41 H 8.344019 9.150897 8.790028 7.531568 6.537524 42 H 11.939724 12.955291 12.815458 11.634103 10.498746 43 H 11.007192 12.180954 12.313825 11.297219 10.025325 44 H 7.008959 8.169884 8.492999 7.737041 6.502758 45 H 5.355627 6.449393 6.740583 6.029489 4.845786 46 H 6.432108 7.417469 7.287074 6.130056 4.898521 47 H 6.784351 7.936815 8.077378 7.109292 5.797357 48 H 7.829503 8.930516 8.921454 7.809929 6.527696 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555797 5.486467 6.282431 7.062469 7.116642 33 H 3.025984 3.484064 3.852005 3.854799 3.435909 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739867 4.020298 4.968307 5.018289 4.062170 36 H 7.288102 8.332768 9.610353 10.006590 9.160145 37 H 8.325713 9.172538 10.535571 11.145392 10.466074 38 H 10.066723 10.690405 12.076602 12.870384 12.364827 39 H 8.213281 8.302450 9.607607 10.716227 10.653843 40 H 5.948214 6.225141 7.577965 8.564183 8.370333 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734890 3.973912 4.898673 4.949033 4.018680 45 H 3.456500 4.470860 5.687000 6.109058 5.412054 46 H 3.350394 3.701920 4.812321 5.528507 5.299698 47 H 4.010667 4.736858 5.666153 6.000051 5.444444 48 H 2.669735 3.181403 3.947201 4.292492 3.923312 31 32 33 34 35 31 C 0.000000 32 H 6.411573 0.000000 33 H 2.987868 4.162497 0.000000 34 H 4.436404 4.881009 4.865373 0.000000 35 H 2.792150 7.124611 4.746494 3.537603 0.000000 36 H 7.798882 8.815287 8.533830 5.318116 5.198803 37 H 9.084067 8.440374 9.244514 5.702671 6.800888 38 H 11.008050 9.191794 10.887776 7.081058 8.937813 39 H 9.484284 7.399922 9.493970 5.053165 8.091918 40 H 7.156011 6.464218 7.559700 2.810597 5.629105 41 H 3.371465 5.128786 4.055706 3.180201 4.515091 42 H 3.388367 7.825417 4.616133 6.935453 6.025883 43 H 2.133800 7.914594 3.969336 6.558044 4.529360 44 H 2.787696 5.163008 2.714211 3.617910 2.592948 45 H 4.094691 4.590163 3.807019 2.510093 3.091205 46 H 4.293676 7.291119 6.156074 2.657894 3.062331 47 H 4.447388 8.528198 6.766027 3.933980 2.517889 48 H 3.119811 7.773046 5.643888 3.751418 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309954 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289132 4.958116 4.298251 0.000000 40 H 4.746986 4.295629 4.958571 2.481846 0.000000 41 H 8.267789 8.877819 10.191175 7.486485 5.567684 42 H 11.068912 12.228528 13.944792 11.703251 9.590494 43 H 9.643809 11.082739 13.086165 11.599315 9.274009 44 H 5.965992 7.004379 8.971608 8.267295 6.075434 45 H 4.824957 5.459950 7.269975 6.604441 4.538249 46 H 5.807199 6.867831 8.445842 6.358080 4.011304 47 H 5.388607 6.974371 8.872132 7.525424 5.128660 48 H 6.710531 8.108399 9.923075 8.076522 5.683582 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466630 5.945755 4.491567 0.000000 45 H 4.550934 7.164021 6.059294 1.779293 0.000000 46 H 3.530798 6.493093 6.136205 4.755741 4.369448 47 H 4.902374 6.922401 6.029076 4.927155 4.844570 48 H 3.520056 5.196623 4.635340 4.446887 4.747876 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722975 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1213902357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000060 0.000019 -0.000016 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1866. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2268 254. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2947 2742. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000213 -0.000004289 -0.000002069 2 9 -0.000001157 -0.000001871 -0.000000554 3 9 0.000001945 0.000004338 0.000001569 4 8 0.000000722 0.000001374 0.000000259 5 7 -0.000002446 0.000000997 0.000001416 6 7 -0.000003113 0.000001696 0.000001881 7 7 -0.000004213 0.000003326 0.000002697 8 7 0.000000953 -0.000001331 -0.000000604 9 7 0.000001361 0.000001534 0.000000542 10 6 -0.000004027 0.000003228 0.000002768 11 6 -0.000003348 0.000002117 0.000001944 12 6 -0.000002139 -0.000000143 0.000000564 13 6 0.000000260 -0.000000250 0.000000062 14 6 0.000000699 -0.000001561 -0.000001159 15 6 0.000002874 -0.000001216 -0.000001552 16 6 0.000000634 -0.000002157 -0.000001344 17 6 0.000000133 -0.000004020 -0.000002050 18 6 0.000000350 -0.000002207 -0.000001193 19 6 0.000000879 0.000000958 -0.000000073 20 6 0.000000518 -0.000001425 -0.000000890 21 6 -0.000000225 -0.000002195 -0.000001052 22 6 -0.000000088 -0.000001431 -0.000000598 23 6 0.000000964 0.000000133 -0.000000237 24 6 0.000001776 0.000000881 -0.000000136 25 6 0.000001460 0.000000145 -0.000000397 26 6 0.000000187 0.000000753 0.000000373 27 6 0.000001054 0.000002276 0.000000719 28 6 0.000001339 0.000002812 0.000000911 29 6 0.000000421 0.000001866 0.000000867 30 6 -0.000000186 0.000000311 0.000000128 31 6 -0.000000406 -0.000000219 -0.000000102 32 1 -0.000004093 0.000004171 0.000003316 33 1 -0.000003523 0.000001269 0.000001816 34 1 0.000000692 0.000000826 0.000000243 35 1 0.000000323 -0.000002504 -0.000001285 36 1 -0.000000232 -0.000004895 -0.000002380 37 1 -0.000000848 -0.000003488 -0.000001440 38 1 -0.000000587 -0.000002082 -0.000000837 39 1 0.000002352 0.000002162 0.000000328 40 1 0.000002067 0.000000747 -0.000000239 41 1 0.000001532 0.000002967 0.000001046 42 1 0.000000749 0.000002367 0.000000928 43 1 -0.000000676 -0.000000541 -0.000000023 44 1 -0.000002593 -0.000001320 0.000000259 45 1 -0.000002229 -0.000000885 0.000000261 46 1 0.000003481 -0.000000230 -0.000001143 47 1 0.000003525 -0.000002245 -0.000002197 48 1 0.000003089 -0.000000748 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004895 RMS 0.000001855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000087 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -1.96D-11 DEPred=-4.64D-11 R= 4.22D-01 Trust test= 4.22D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.27569476D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616923D-03 Quartic linear search produced a step of -0.35748. Iteration 1 RMS(Cart)= 0.00001577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 -0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 -0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10638 -0.00000 0.00000 -0.00000 0.00000 2.10638 A5 2.26040 -0.00000 -0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 -0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 -0.00000 -0.00000 1.92699 A13 2.14271 -0.00000 -0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 -0.00000 -0.00000 1.94489 A16 1.90658 0.00000 -0.00000 0.00000 -0.00000 1.90658 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85649 A18 1.93007 0.00000 -0.00000 0.00000 0.00000 1.93007 A19 1.91875 -0.00000 -0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 -0.00000 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-3.10763 -0.00000 -0.00000 -0.00000 -0.00000 -3.10764 D102 0.02451 0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 -0.00000 -0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 -0.00000 0.00000 -0.00000 0.00000 3.10529 D107 -3.12983 -0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 -0.00000 0.00000 0.00205 D111 0.00938 -0.00000 -0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 -0.00000 0.00000 -0.00164 D116 3.13847 -0.00000 -0.00000 0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 -0.00000 0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000016 0.000004 NO Predicted change in Energy=-2.372104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963333 7.934041 6.651656 2 9 0 -2.033492 10.791876 2.892922 3 9 0 2.330447 9.570817 -0.073266 4 8 0 1.107545 8.410854 4.416135 5 7 0 1.139970 11.152645 5.064387 6 7 0 2.168719 10.875956 5.890131 7 7 0 2.738514 12.508556 4.434589 8 7 0 -0.478879 7.355811 6.488333 9 7 0 3.706998 4.241621 12.056697 10 6 0 3.100260 11.713559 5.476472 11 6 0 1.500065 12.121403 4.200866 12 6 0 -0.086713 10.387095 5.130323 13 6 0 -0.047049 9.169796 4.171171 14 6 0 -1.327765 8.298335 4.357740 15 6 0 -1.293588 7.068909 3.440069 16 6 0 -1.457880 7.852555 5.790812 17 6 0 -2.195260 7.250174 8.027605 18 6 0 -0.874469 7.014132 7.766729 19 6 0 2.936072 4.713950 11.333906 20 6 0 0.108865 6.431824 8.698282 21 6 0 -0.140701 6.388292 10.075661 22 6 0 0.780889 5.823530 10.942995 23 6 0 1.975854 5.299525 10.436787 24 6 0 2.241272 5.346948 9.064413 25 6 0 1.310557 5.910771 8.204367 26 6 0 0.048637 9.668730 2.734307 27 6 0 1.163743 9.371498 1.952158 28 6 0 1.248244 9.869668 0.660845 29 6 0 0.260979 10.664929 0.101215 30 6 0 -0.856147 10.968299 0.872950 31 6 0 -0.940074 10.468413 2.161381 32 1 0 4.072552 11.757417 5.945577 33 1 0 0.833762 12.504628 3.439924 34 1 0 1.010898 8.011570 5.298149 35 1 0 -2.196965 8.913801 4.110613 36 1 0 -2.752079 7.042153 8.928945 37 1 0 -1.053365 6.815296 10.477752 38 1 0 0.587749 5.792799 12.009293 39 1 0 3.170488 4.941014 8.680797 40 1 0 1.505585 5.945979 7.138817 41 1 0 1.961110 8.762117 2.357493 42 1 0 0.371491 11.034049 -0.911221 43 1 0 -1.661415 11.585840 0.492810 44 1 0 -0.929933 11.037480 4.890360 45 1 0 -0.180572 10.044691 6.162645 46 1 0 -0.400336 6.477149 3.649399 47 1 0 -2.176648 6.447435 3.604265 48 1 0 -1.273963 7.375077 2.391705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812474 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668720 4.225583 4.795385 0.000000 5 N 5.451232 3.862160 5.505895 2.817570 0.000000 6 N 5.964289 5.162259 6.106689 3.061941 1.347864 7 N 7.638889 5.300544 5.396070 4.410392 2.188717 8 N 2.556078 5.210599 7.473496 2.814935 4.366262 9 N 9.345681 12.642541 13.320331 9.083934 10.160920 10 C 7.241062 5.820622 5.998629 4.000386 2.080186 11 C 6.592594 3.995545 5.046110 3.737457 1.346784 12 C 4.075153 2.993286 5.795369 2.416991 1.447469 13 C 4.023009 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885197 2.438608 3.838770 15 C 3.721665 3.835011 5.633533 2.918726 5.023695 16 C 1.736110 4.167578 7.189663 2.963586 4.262290 17 C 1.717803 6.239775 9.565119 5.029753 5.927369 18 C 2.540270 6.274446 8.847239 4.135902 5.337406 19 C 8.191180 11.527704 12.412876 8.053953 9.164587 20 C 3.985440 7.569805 9.577513 4.821898 6.046034 21 C 4.698979 8.635157 10.919512 6.138331 7.032215 22 C 6.073635 9.869594 11.738880 7.028574 7.942698 23 C 6.757474 10.156312 11.350369 6.832465 7.988767 24 C 6.293040 9.274058 10.067085 5.681492 7.135769 25 C 4.977014 7.951057 9.107981 4.543383 6.112759 26 C 5.237054 2.371049 3.619214 2.352039 2.970233 27 C 6.417502 3.622820 2.345904 2.645218 3.585948 28 C 7.574553 4.074608 1.341414 4.031147 4.587912 29 C 7.795012 3.615845 2.347386 4.941261 5.063947 30 C 6.858600 2.344686 3.605920 4.790696 4.646139 31 C 5.538880 1.354749 4.061481 3.675623 3.636234 32 H 8.038684 6.894545 6.636461 4.725457 3.121263 33 H 6.754511 3.384358 4.815580 4.217455 2.135532 34 H 4.199108 4.773209 5.746699 0.972994 3.152405 35 H 2.829161 2.244250 6.199513 3.356499 4.130041 36 H 2.454820 7.142154 10.642650 6.093890 6.854123 37 H 4.420246 8.619947 11.417839 6.630123 7.275152 38 H 6.774908 10.722401 12.778835 8.048630 8.790030 39 H 7.120350 9.737222 9.938529 5.872211 7.468988 40 H 4.915378 7.350878 8.113814 3.694190 5.616610 41 H 6.586022 4.512588 2.588241 2.256095 3.703534 42 H 8.827696 4.507116 2.584710 5.983616 6.025987 43 H 7.277500 2.555261 4.507296 5.756748 5.379101 44 H 4.107093 2.295196 6.117087 3.357881 2.080396 45 H 3.526718 3.831800 6.739166 2.716426 2.043909 46 H 4.207735 4.675075 5.557534 2.569203 5.122011 47 H 3.480727 4.404619 6.602549 3.911531 5.938932 48 H 4.616665 3.535904 4.887650 3.292831 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445114 6.412508 0.000000 9 N 9.187341 11.286129 7.630624 0.000000 10 C 1.319266 1.359560 5.729229 9.974836 0.000000 11 C 2.202693 1.318435 5.644430 11.343527 2.086656 12 C 2.429664 3.600910 3.344648 10.006685 3.469312 13 C 3.282596 4.356153 2.974266 10.028026 4.252070 14 C 4.606274 5.853759 2.479593 10.053840 5.702870 15 C 5.699472 6.843732 3.168276 10.355949 6.710112 16 C 4.722609 6.413065 1.300666 8.886851 5.981873 17 C 6.062953 8.056207 2.307917 7.753813 7.380556 18 C 5.262727 7.371940 1.381134 6.861522 6.567218 19 C 8.257955 10.411315 6.490062 1.157518 9.128582 20 C 5.646150 7.875329 2.466388 5.387254 6.872061 21 C 6.556767 8.807338 3.730869 4.830889 7.746924 22 C 7.279046 9.533164 4.876363 3.507831 8.363898 23 C 7.197628 9.411597 5.083731 2.596176 8.185893 24 C 6.375834 8.542315 4.250993 3.510536 7.358323 25 C 5.544834 7.731821 2.869669 4.834194 6.657086 26 C 3.988906 4.265092 4.440786 11.390526 4.584016 27 C 4.333706 4.299244 5.228584 11.614022 4.653616 28 C 5.404196 4.840018 6.577390 12.945495 5.479066 29 C 6.098816 5.321209 7.231384 14.002410 6.168835 30 C 5.859220 5.289542 6.687670 13.825581 6.115635 31 C 4.871783 4.781387 5.350094 12.581156 5.372571 32 H 2.098721 2.151035 6.354860 9.693638 1.080432 33 H 3.230820 2.148826 6.125858 12.279314 3.148068 34 H 3.145743 4.894208 2.016431 8.195087 4.254639 35 H 5.106460 6.114423 3.321551 10.946520 6.145308 36 H 6.938781 8.956975 3.349986 7.703601 8.245694 37 H 6.922214 9.127506 4.066652 5.637191 8.139925 38 H 8.110616 10.349074 5.836241 3.483979 9.167653 39 H 6.634372 8.688186 4.894489 3.489082 7.492663 40 H 5.128707 7.204192 2.519693 5.651248 6.210585 41 H 4.122007 4.353674 4.999508 10.842397 4.442600 42 H 7.036578 6.029482 8.306983 15.014313 6.979294 43 H 6.656196 5.978996 7.432216 14.713290 6.893965 44 H 3.259951 3.978605 4.038769 10.910601 4.128325 45 H 2.506877 4.192597 2.724911 9.139402 3.744304 46 H 5.565108 6.844470 2.972837 9.620314 6.558381 47 H 6.612049 7.847639 3.467768 10.532166 7.686546 48 H 6.028864 6.828320 4.173115 11.315503 6.889996 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332631 1.550278 0.000000 14 C 4.757844 2.549513 1.560284 0.000000 15 C 5.823315 3.914570 2.549920 1.534528 0.000000 16 C 5.431430 2.956389 2.519683 1.506435 2.483362 17 C 7.213059 4.762403 4.813713 3.913962 4.678820 18 C 6.666184 4.352938 4.273119 3.670948 4.347257 19 C 10.383291 8.933434 8.947533 8.927206 9.260049 20 C 7.384680 5.330361 5.292970 4.938428 5.479192 21 C 8.371015 6.360008 6.527521 6.144266 6.769303 22 C 9.254011 7.440834 7.598722 7.344159 7.883421 23 C 9.254788 7.635189 7.637347 7.540661 7.923006 24 C 8.372379 6.804385 6.617734 6.603142 6.862480 25 C 7.391609 5.607101 5.360132 5.240014 5.551701 26 C 3.205159 2.505047 1.524031 2.531403 3.009774 27 C 3.568162 3.563119 2.535887 3.625758 3.681613 28 C 4.203032 4.693195 3.806573 4.771997 4.693533 29 C 4.523691 5.048763 4.346820 5.122781 5.147425 30 C 4.237501 4.365210 3.842853 4.415302 4.688997 31 C 3.584153 3.090220 2.554047 3.111839 3.649197 32 H 3.129568 4.454426 5.178360 6.606808 7.553485 33 H 1.081597 2.861585 3.525855 4.817415 5.837179 34 H 4.281827 2.622219 1.931533 2.536917 3.106723 35 H 4.895394 2.768315 2.165950 1.093334 2.160867 36 H 8.138442 5.720345 5.872007 4.950008 5.679407 37 H 8.606629 6.502858 6.806563 6.303114 7.046347 38 H 10.092328 8.299559 8.558226 8.276060 8.865634 39 H 8.626592 7.271521 6.969352 7.084822 7.205632 40 H 6.838673 5.127667 4.648719 4.614742 4.772533 41 H 3.859454 3.810868 2.736482 3.877214 3.825178 42 H 5.346911 6.093338 5.429672 6.175238 6.117888 43 H 4.902189 5.042143 4.687620 5.084948 5.405950 44 H 2.748669 1.091606 2.187455 2.818664 4.240889 45 H 3.314491 1.091668 2.179275 2.761068 4.184077 46 H 5.981074 4.192752 2.765394 2.163005 1.091741 47 H 6.787346 4.713555 3.502545 2.171211 1.092239 48 H 5.787565 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610191 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229740 0.000000 21 C 4.715819 3.026315 2.502251 3.721980 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538795 4.937616 3.764482 2.456426 2.420365 25 C 4.154518 3.757126 2.486618 3.724069 1.399826 26 C 3.861387 6.237266 5.764051 10.336355 6.786029 27 C 4.890334 7.259062 6.597023 10.623140 7.434019 28 C 6.140719 8.543339 7.946923 11.972654 8.815745 29 C 6.575366 8.973367 8.566076 12.990135 9.583938 30 C 5.852804 8.173541 7.947324 12.764380 9.096520 31 C 4.503733 6.807727 6.584549 11.501024 7.754057 32 H 6.771823 7.995971 7.091429 8.940700 7.186803 33 H 5.693863 7.604674 7.196168 11.288459 8.065652 34 H 2.522473 4.278914 3.262419 7.142195 3.856185 35 H 2.120274 4.255642 4.327230 9.806262 5.702961 36 H 3.489925 1.079692 2.208382 6.599956 2.934400 37 H 4.817358 2.737930 2.724186 4.589582 2.159709 38 H 6.862703 5.071776 4.650708 2.671083 3.405947 39 H 6.184729 5.877936 4.636271 2.673106 3.405342 40 H 3.772834 4.023322 2.683259 4.600322 2.149140 41 H 4.929957 7.191075 6.352621 9.895160 7.004761 42 H 7.641058 10.040346 9.644634 14.016557 10.657955 43 H 6.484418 8.709542 8.627264 13.634116 9.850256 44 H 3.351610 5.078094 4.946100 9.821013 6.065594 45 H 2.564223 3.917444 3.498409 8.054328 4.423351 46 H 2.756047 4.794581 4.179181 8.561082 5.074698 47 H 2.696661 4.495628 4.398059 9.428267 5.583263 48 H 3.437404 5.712072 5.401922 10.235671 6.524941 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043171 9.094192 9.062688 7.972183 6.755462 27 C 8.751708 9.673149 9.446132 8.242709 7.147609 28 C 10.133505 11.059488 10.815945 9.594846 8.519477 29 C 10.860043 11.885018 11.770828 10.608553 9.453291 30 C 10.304281 11.426038 11.472672 10.406424 9.166399 31 C 8.939922 10.082331 10.183437 9.165272 7.896526 32 H 7.977255 8.427352 8.140730 7.360356 6.849381 33 H 9.077012 10.046688 10.108114 9.211316 8.149000 34 H 5.175503 6.058442 5.889985 4.774807 3.598508 35 H 6.796191 8.068385 8.396183 7.547220 6.170877 36 H 2.926053 4.245385 5.259628 5.275000 4.279024 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344026 9.150905 8.790037 7.531577 6.537532 42 H 11.939723 12.955291 12.815461 11.634109 10.498752 43 H 11.007184 12.180946 12.313820 11.297217 10.025325 44 H 7.008936 8.169858 8.492972 7.737016 6.502737 45 H 5.355608 6.449368 6.740553 6.029459 4.845760 46 H 6.432118 7.417483 7.287092 6.130075 4.898538 47 H 6.784360 7.936828 8.077396 7.109311 5.797374 48 H 7.829509 8.930526 8.921467 7.809944 6.527709 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555786 5.486454 6.282412 7.062448 7.116624 33 H 3.025993 3.484084 3.852024 3.854808 3.435907 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739866 4.020296 4.968305 5.018287 4.062169 36 H 7.288104 8.332771 9.610355 10.006590 9.160144 37 H 8.325709 9.172540 10.535572 11.145388 10.466067 38 H 10.066720 10.690408 12.076605 12.870382 12.364820 39 H 8.213282 8.302457 9.607616 10.716234 10.653846 40 H 5.948217 6.225148 7.577974 8.564191 8.370338 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973916 4.898677 4.949037 4.018683 45 H 3.456500 4.470859 5.686999 6.109059 5.412055 46 H 3.350397 3.701922 4.812324 5.528512 5.299704 47 H 4.010669 4.736857 5.666154 6.000053 5.444448 48 H 2.669737 3.181401 3.947201 4.292495 3.923319 31 32 33 34 35 31 C 0.000000 32 H 6.411559 0.000000 33 H 2.987865 4.162497 0.000000 34 H 4.436404 4.881010 4.865382 0.000000 35 H 2.792150 7.124612 4.746490 3.537605 0.000000 36 H 7.798881 8.815316 8.533829 5.318124 5.198802 37 H 9.084059 8.440391 9.244499 5.702678 6.800883 38 H 11.008042 9.191799 10.887757 7.081063 8.937809 39 H 9.484284 7.399899 9.493961 5.053163 8.091920 40 H 7.156013 6.464206 7.559698 2.810595 5.629109 41 H 3.371465 5.128776 4.055731 3.180201 4.515089 42 H 3.388367 7.825394 4.616142 6.935453 6.025881 43 H 2.133800 7.914574 3.969327 6.558044 4.529360 44 H 2.787699 5.163008 2.714205 3.617906 2.592949 45 H 4.094692 4.590165 3.807016 2.510087 3.091212 46 H 4.293682 7.291117 6.156085 2.657895 3.062331 47 H 4.447392 8.528198 6.766030 3.933982 2.517889 48 H 3.119817 7.773039 5.643896 3.751418 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309955 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289130 4.958116 4.298251 0.000000 40 H 4.746984 4.295629 4.958571 2.481846 0.000000 41 H 8.267793 8.877825 10.191183 7.486494 5.567692 42 H 11.068912 12.228524 13.944790 11.703260 9.590503 43 H 9.643807 11.082729 13.086154 11.599316 9.274014 44 H 5.965989 7.004357 8.971580 8.267270 6.075417 45 H 4.824966 5.459936 7.269951 6.604409 4.538225 46 H 5.807197 6.867838 8.445855 6.358102 4.011323 47 H 5.388602 6.974375 8.872144 7.525447 5.128680 48 H 6.710527 8.108402 9.923083 8.076540 5.683598 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945760 4.491571 0.000000 45 H 4.550932 7.164021 6.059296 1.779292 0.000000 46 H 3.530797 6.493098 6.136212 4.755741 4.369447 47 H 4.902371 6.922403 6.029082 4.927154 4.844573 48 H 3.520050 5.196626 4.635348 4.446890 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722976 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215179511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000019 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2399 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3409 126. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000018 -0.000004330 -0.000002128 2 9 -0.000001191 -0.000001855 -0.000000529 3 9 0.000001958 0.000004367 0.000001562 4 8 0.000000696 0.000001265 0.000000459 5 7 -0.000002800 0.000000977 0.000001398 6 7 -0.000003091 0.000002085 0.000002030 7 7 -0.000004070 0.000003167 0.000002771 8 7 0.000000774 -0.000001306 -0.000000998 9 7 0.000001232 0.000001495 0.000000395 10 6 -0.000003788 0.000003250 0.000002737 11 6 -0.000003418 0.000001916 0.000001970 12 6 -0.000002030 -0.000000322 0.000000464 13 6 0.000000048 -0.000000058 -0.000000005 14 6 0.000000821 -0.000001567 -0.000001060 15 6 0.000002867 -0.000001198 -0.000001509 16 6 0.000000664 -0.000002185 -0.000001275 17 6 -0.000000025 -0.000003835 -0.000001908 18 6 0.000000421 -0.000002271 -0.000001256 19 6 0.000000856 0.000001104 -0.000000069 20 6 0.000000590 -0.000001445 -0.000000918 21 6 -0.000000144 -0.000002228 -0.000000923 22 6 0.000000129 -0.000001537 -0.000000743 23 6 0.000000977 0.000000058 -0.000000162 24 6 0.000001642 0.000000897 0.000000095 25 6 0.000001575 0.000000096 -0.000000394 26 6 0.000000244 0.000000677 0.000000249 27 6 0.000000990 0.000002298 0.000000812 28 6 0.000001252 0.000002809 0.000000984 29 6 0.000000553 0.000001852 0.000000760 30 6 -0.000000240 0.000000271 0.000000174 31 6 -0.000000317 -0.000000359 -0.000000008 32 1 -0.000004105 0.000004223 0.000003350 33 1 -0.000003496 0.000001282 0.000001727 34 1 0.000000739 0.000000876 0.000000210 35 1 0.000000342 -0.000002475 -0.000001306 36 1 -0.000000268 -0.000004886 -0.000002306 37 1 -0.000000904 -0.000003441 -0.000001428 38 1 -0.000000597 -0.000002074 -0.000000891 39 1 0.000002304 0.000002164 0.000000324 40 1 0.000002048 0.000000766 -0.000000269 41 1 0.000001521 0.000003053 0.000001029 42 1 0.000000737 0.000002360 0.000000922 43 1 -0.000000735 -0.000000545 -0.000000048 44 1 -0.000002620 -0.000001304 0.000000193 45 1 -0.000002196 -0.000000847 0.000000231 46 1 0.000003439 -0.000000203 -0.000001169 47 1 0.000003518 -0.000002266 -0.000002207 48 1 0.000003117 -0.000000772 -0.000001337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004886 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000298 RMS 0.000000058 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 1.73D-11 DEPred=-2.37D-11 R=-7.28D-01 Trust test=-7.28D-01 RLast= 4.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-6.95322223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 -0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10638 -0.00000 0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 -0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 0.00000 0.00000 2.14271 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90658 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85649 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92152 A25 1.90483 -0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 -0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 -0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 -0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08749 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 -0.00000 0.00000 -0.00000 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0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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 0.000024 0.000004 NO Predicted change in Energy=-1.402717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963322 7.934077 6.651673 2 9 0 -2.033501 10.791859 2.892902 3 9 0 2.330462 9.570813 -0.073255 4 8 0 1.107548 8.410874 4.416149 5 7 0 1.139955 11.152666 5.064384 6 7 0 2.168692 10.875994 5.890150 7 7 0 2.738507 12.508567 4.434585 8 7 0 -0.478877 7.355814 6.488336 9 7 0 3.706989 4.241561 12.056673 10 6 0 3.100238 11.713591 5.476490 11 6 0 1.500062 12.121408 4.200851 12 6 0 -0.086726 10.387113 5.130316 13 6 0 -0.047051 9.169806 4.171174 14 6 0 -1.327762 8.298339 4.357746 15 6 0 -1.293576 7.068908 3.440082 16 6 0 -1.457876 7.852567 5.790820 17 6 0 -2.195248 7.250208 8.027621 18 6 0 -0.874462 7.014146 7.766736 19 6 0 2.936066 4.713905 11.333888 20 6 0 0.108869 6.431825 8.698284 21 6 0 -0.140689 6.388294 10.075664 22 6 0 0.780897 5.823517 10.942992 23 6 0 1.975852 5.299496 10.436776 24 6 0 2.241263 5.346919 9.064401 25 6 0 1.310552 5.910756 8.204362 26 6 0 0.048638 9.668729 2.734306 27 6 0 1.163751 9.371500 1.952164 28 6 0 1.248253 9.869661 0.660847 29 6 0 0.260984 10.664908 0.101207 30 6 0 -0.856149 10.968274 0.872933 31 6 0 -0.940077 10.468399 2.161368 32 1 0 4.072523 11.757460 5.945608 33 1 0 0.833771 12.504617 3.439891 34 1 0 1.010897 8.011590 5.298162 35 1 0 -2.196965 8.913799 4.110613 36 1 0 -2.752064 7.042198 8.928965 37 1 0 -1.053345 6.815309 10.477761 38 1 0 0.587763 5.792786 12.009290 39 1 0 3.170471 4.940972 8.680779 40 1 0 1.505574 5.945963 7.138810 41 1 0 1.961121 8.762130 2.357509 42 1 0 0.371497 11.034021 -0.911232 43 1 0 -1.661420 11.585805 0.492785 44 1 0 -0.929947 11.037493 4.890340 45 1 0 -0.180593 10.044718 6.162640 46 1 0 -0.400321 6.477155 3.649417 47 1 0 -2.176633 6.447429 3.604281 48 1 0 -1.273952 7.375069 2.391715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812467 0.000000 3 F 8.713650 5.416014 0.000000 4 O 4.668713 4.225583 4.795386 0.000000 5 N 5.451209 3.862168 5.505897 2.817566 0.000000 6 N 5.964257 5.162267 6.106707 3.061948 1.347864 7 N 7.638867 5.300559 5.396065 4.410380 2.188717 8 N 2.556078 5.210605 7.473492 2.814934 4.366273 9 N 9.345680 12.642560 13.320319 9.083935 10.160961 10 C 7.241032 5.820635 5.998643 4.000385 2.080187 11 C 6.592576 3.995559 5.046095 3.737443 1.346784 12 C 4.075134 2.993288 5.795368 2.416990 1.447469 13 C 4.023001 2.865487 4.881450 1.403242 2.477608 14 C 2.840747 2.976823 5.885198 2.438608 3.838769 15 C 3.721677 3.835004 5.633535 2.918728 5.023695 16 C 1.736110 4.167578 7.189662 2.963583 4.262287 17 C 1.717803 6.239775 9.565116 5.029745 5.927355 18 C 2.540270 6.274452 8.847234 4.135897 5.337409 19 C 8.191179 11.527722 12.412865 8.053954 9.164624 20 C 3.985440 7.569815 9.577505 4.821895 6.046049 21 C 4.698980 8.635172 10.919504 6.138325 7.032227 22 C 6.073636 9.869610 11.738870 7.028570 7.942719 23 C 6.757474 10.156328 11.350359 6.832465 7.988799 24 C 6.293040 9.274071 10.067075 5.681495 7.135805 25 C 4.977013 7.951066 9.107973 4.543386 6.112788 26 C 5.237049 2.371049 3.619213 2.352039 2.970237 27 C 6.417499 3.622820 2.345904 2.645218 3.585949 28 C 7.574552 4.074608 1.341414 4.031147 4.587915 29 C 7.795010 3.615845 2.347386 4.941261 5.063954 30 C 6.858597 2.344686 3.605920 4.790696 4.646148 31 C 5.538875 1.354749 4.061481 3.675623 3.636242 32 H 8.038650 6.894558 6.636484 4.725459 3.121263 33 H 6.754502 3.384373 4.815546 4.217435 2.135533 34 H 4.199097 4.773210 5.746699 0.972994 3.152407 35 H 2.829160 2.244248 6.199517 3.356499 4.130041 36 H 2.454820 7.142153 10.642647 6.093881 6.854105 37 H 4.420249 8.619962 11.417832 6.630115 7.275155 38 H 6.774909 10.722420 12.778826 8.048625 8.790049 39 H 7.120349 9.737234 9.938519 5.872218 7.469032 40 H 4.915376 7.350884 8.113806 3.694197 5.616642 41 H 6.586020 4.512588 2.588242 2.256096 3.703532 42 H 8.827695 4.507116 2.584710 5.983616 6.025994 43 H 7.277497 2.555260 4.507296 5.756749 5.379111 44 H 4.107079 2.295196 6.117082 3.357881 2.080397 45 H 3.526689 3.831798 6.739167 2.716428 2.043909 46 H 4.207748 4.675068 5.557533 2.569205 5.122010 47 H 3.480747 4.404613 6.602552 3.911533 5.938932 48 H 4.616676 3.535895 4.887655 3.292835 5.219228 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445123 6.412513 0.000000 9 N 9.187386 11.286167 7.630624 0.000000 10 C 1.319266 1.359559 5.729234 9.974878 0.000000 11 C 2.202693 1.318435 5.644438 11.343565 2.086656 12 C 2.429664 3.600910 3.344664 10.006723 3.469312 13 C 3.282602 4.356149 2.974270 10.028036 4.252072 14 C 4.606275 5.853757 2.479592 10.053838 5.702870 15 C 5.699477 6.843728 3.168265 10.355925 6.710115 16 C 4.722603 6.413060 1.300666 8.886850 5.981865 17 C 6.062927 8.056189 2.307917 7.753813 7.380531 18 C 5.262722 7.371936 1.381134 6.861521 6.567211 19 C 8.257996 10.411348 6.490061 1.157518 9.128619 20 C 5.646160 7.875336 2.466388 5.387253 6.872067 21 C 6.556769 8.807343 3.730869 4.830889 7.746922 22 C 7.279060 9.533178 4.876364 3.507831 8.363908 23 C 7.197661 9.411623 5.083730 2.596175 8.185921 24 C 6.375878 8.542345 4.250992 3.510535 7.358360 25 C 5.544868 7.731842 2.869667 4.834194 6.657113 26 C 3.988919 4.265093 4.440787 11.390532 4.584026 27 C 4.333722 4.299239 5.228582 11.614019 4.653627 28 C 5.404214 4.840018 6.577388 12.945491 5.479082 29 C 6.098834 5.321218 7.231384 14.002411 6.168854 30 C 5.859236 5.289557 6.687671 13.825589 6.115654 31 C 4.871796 4.781399 5.350097 12.581168 5.372586 32 H 2.098721 2.151035 6.354863 9.693682 1.080432 33 H 3.230820 2.148826 6.125866 12.279349 3.148068 34 H 3.145752 4.894201 2.016428 8.195090 4.254640 35 H 5.106459 6.114425 3.321553 10.946522 6.145308 36 H 6.938749 8.956954 3.349986 7.703602 8.245663 37 H 6.922201 9.127503 4.066654 5.637191 8.139910 38 H 8.110624 10.349086 5.836241 3.483980 9.167658 39 H 6.634430 8.688225 4.894487 3.489081 7.492715 40 H 5.128751 7.204216 2.519690 5.651247 6.210620 41 H 4.122021 4.353660 4.999505 10.842388 4.442606 42 H 7.036597 6.029493 8.306982 15.014313 6.979315 43 H 6.656211 5.979016 7.432218 14.713302 6.893985 44 H 3.259949 3.978608 4.038789 10.910646 4.128326 45 H 2.506873 4.192597 2.724932 9.139450 3.744301 46 H 5.565115 6.844462 2.972823 9.620282 6.558382 47 H 6.612052 7.847636 3.467753 10.532132 7.686546 48 H 6.028874 6.828319 4.173106 11.315478 6.890003 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332625 1.550278 0.000000 14 C 4.757842 2.549512 1.560284 0.000000 15 C 5.823310 3.914570 2.549920 1.534528 0.000000 16 C 5.431427 2.956390 2.519682 1.506434 2.483361 17 C 7.213049 4.762396 4.813709 3.913962 4.678824 18 C 6.666186 4.352947 4.273120 3.670947 4.347251 19 C 10.383325 8.933469 8.947543 8.927204 9.260026 20 C 7.384692 5.330381 5.292974 4.938427 5.479180 21 C 8.371027 6.360027 6.527525 6.144266 6.769293 22 C 9.254031 7.440859 7.598728 7.344158 7.883406 23 C 9.254816 7.635221 7.637356 7.540659 7.922986 24 C 8.372408 6.804419 6.617743 6.603138 6.862456 25 C 7.391631 5.607131 5.360139 5.240010 5.551680 26 C 3.205155 2.505047 1.524031 2.531403 3.009772 27 C 3.568149 3.563118 2.535887 3.625759 3.681614 28 C 4.203022 4.693194 3.806573 4.771998 4.693534 29 C 4.523691 5.048763 4.346820 5.122781 5.147423 30 C 4.237508 4.365210 3.842853 4.415301 4.688992 31 C 3.584160 3.090220 2.554047 3.111837 3.649193 32 H 3.129568 4.454426 5.178364 6.606808 7.553489 33 H 1.081597 2.861586 3.525845 4.817412 5.837168 34 H 4.281820 2.622224 1.931534 2.536915 3.106719 35 H 4.895396 2.768312 2.165949 1.093334 2.160867 36 H 8.138429 5.720334 5.872001 4.950008 5.679414 37 H 8.606636 6.502869 6.806565 6.303116 7.046343 38 H 10.092348 8.299583 8.558231 8.276060 8.865622 39 H 8.626626 7.271559 6.969363 7.084817 7.205604 40 H 6.838695 5.127697 4.648728 4.614736 4.772508 41 H 3.859434 3.810867 2.736482 3.877216 3.825183 42 H 5.346911 6.093337 5.429671 6.175238 6.117886 43 H 4.902202 5.042144 4.687620 5.084947 5.405944 44 H 2.748674 1.091606 2.187454 2.818666 4.240889 45 H 3.314492 1.091668 2.179275 2.761065 4.184076 46 H 5.981064 4.192753 2.765394 2.163005 1.091741 47 H 6.787342 4.713555 3.502545 2.171211 1.092239 48 H 5.787560 4.240500 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610191 5.704017 0.000000 20 C 3.595350 2.535448 1.474388 4.229740 0.000000 21 C 4.715821 3.026316 2.502251 3.721979 1.400483 22 C 5.972774 4.403666 3.774442 2.455360 2.420821 23 C 6.316135 5.196863 4.265375 1.438658 2.791084 24 C 5.538794 4.937616 3.764482 2.456426 2.420365 25 C 4.154516 3.757127 2.486618 3.724069 1.399826 26 C 3.861387 6.237263 5.764051 10.336360 6.786031 27 C 4.890333 7.259058 6.597020 10.623137 7.434016 28 C 6.140718 8.543336 7.946920 11.972649 8.815741 29 C 6.575366 8.973366 8.566075 12.990136 9.583937 30 C 5.852804 8.173540 7.947326 12.764388 9.096523 31 C 4.503733 6.807726 6.584551 11.501035 7.754062 32 H 6.771814 7.995940 7.091417 8.940737 7.186805 33 H 5.693863 7.604672 7.196175 11.288491 8.065667 34 H 2.522467 4.278903 3.262412 7.142198 3.856182 35 H 2.120274 4.255642 4.327232 9.806264 5.702963 36 H 3.489925 1.079692 2.208382 6.599957 2.934401 37 H 4.817361 2.737931 2.724186 4.589582 2.159709 38 H 6.862704 5.071777 4.650708 2.671082 3.405947 39 H 6.184727 5.877936 4.636271 2.673105 3.405342 40 H 3.772830 4.023322 2.683259 4.600321 2.149140 41 H 4.929956 7.191070 6.352615 9.895152 7.004754 42 H 7.641057 10.040345 9.644633 14.016556 10.657954 43 H 6.484418 8.709542 8.627267 13.634127 9.850261 44 H 3.351615 5.078095 4.946115 9.821056 6.065620 45 H 2.564220 3.917432 3.498421 8.054374 4.423378 46 H 2.756046 4.794586 4.179174 8.561053 5.074681 47 H 2.696661 4.495636 4.398051 9.428236 5.583246 48 H 3.437404 5.712076 5.401917 10.235648 6.524930 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043174 9.094196 9.062693 7.972187 6.755464 27 C 8.751704 9.673145 9.446129 8.242706 7.147606 28 C 10.133501 11.059485 10.815941 9.594841 8.519472 29 C 10.860044 11.885019 11.770828 10.608552 9.453288 30 C 10.304288 11.426046 11.472679 10.406428 9.166401 31 C 8.939930 10.082341 10.183446 9.165279 7.896531 32 H 7.977247 8.427356 8.140756 7.360396 6.849408 33 H 9.077030 10.046712 10.108141 9.211341 8.149018 34 H 5.175497 6.058438 5.889986 4.774812 3.598512 35 H 6.796196 8.068389 8.396185 7.547219 6.170876 36 H 2.926053 4.245386 5.259629 5.275001 4.279026 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150391 1.084084 2.154746 3.406645 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150989 40 H 3.395725 3.874526 3.393473 2.146624 1.083823 41 H 8.344017 9.150896 8.790029 7.531570 6.537527 42 H 11.939724 12.955292 12.815460 11.634106 10.498748 43 H 11.007194 12.180957 12.313829 11.297223 10.025328 44 H 7.008963 8.169892 8.493010 7.737053 6.502769 45 H 5.355631 6.449400 6.740595 6.029504 4.845800 46 H 6.432104 7.417463 7.287066 6.130046 4.898512 47 H 6.784347 7.936809 8.077368 7.109279 5.797346 48 H 7.829500 8.930513 8.921448 7.809921 6.527689 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555800 5.486470 6.282434 7.062473 7.116646 33 H 3.025978 3.484055 3.851996 3.854792 3.435905 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739867 4.020298 4.968308 5.018289 4.062170 36 H 7.288100 8.332767 9.610352 10.006588 9.160143 37 H 8.325712 9.172537 10.535569 11.145391 10.466075 38 H 10.066724 10.690404 12.076602 12.870385 12.364829 39 H 8.213287 8.302455 9.607611 10.716231 10.653849 40 H 5.948219 6.225145 7.577969 8.564187 8.370337 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734890 3.973912 4.898673 4.949033 4.018680 45 H 3.456500 4.470860 5.687000 6.109058 5.412054 46 H 3.350394 3.701921 4.812321 5.528507 5.299697 47 H 4.010668 4.736859 5.666155 6.000052 5.444444 48 H 2.669735 3.181404 3.947203 4.292493 3.923312 31 32 33 34 35 31 C 0.000000 32 H 6.411576 0.000000 33 H 2.987865 4.162497 0.000000 34 H 4.436404 4.881013 4.865372 0.000000 35 H 2.792150 7.124611 4.746493 3.537603 0.000000 36 H 7.798879 8.815277 8.533826 5.318113 5.198802 37 H 9.084067 8.440367 9.244515 5.702669 6.800890 38 H 11.008052 9.191797 10.887783 7.081058 8.937815 39 H 9.484290 7.399957 9.493988 5.053172 8.091918 40 H 7.156015 6.464244 7.559713 2.810605 5.629104 41 H 3.371465 5.128789 4.055696 3.180201 4.515092 42 H 3.388367 7.825422 4.616126 6.935453 6.025883 43 H 2.133800 7.914597 3.969335 6.558044 4.529360 44 H 2.787697 5.163008 2.714214 3.617912 2.592948 45 H 4.094691 4.590161 3.807020 2.510096 3.091205 46 H 4.293676 7.291121 6.156069 2.657892 3.062331 47 H 4.447388 8.528200 6.766023 3.933977 2.517889 48 H 3.119811 7.773049 5.643884 3.751416 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309955 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289131 4.958116 4.298250 0.000000 40 H 4.746985 4.295629 4.958570 2.481846 0.000000 41 H 8.267788 8.877816 10.191173 7.486489 5.567689 42 H 11.068910 12.228527 13.944792 11.703255 9.590497 43 H 9.643807 11.082740 13.086168 11.599320 9.274013 44 H 5.965986 7.004380 8.971614 8.267310 6.075447 45 H 4.824951 5.459949 7.269980 6.604458 4.538265 46 H 5.807203 6.867829 8.445837 6.358067 4.011292 47 H 5.388612 6.974371 8.872127 7.525409 5.128646 48 H 6.710533 8.108399 9.923072 8.076512 5.683574 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466630 5.945756 4.491568 0.000000 45 H 4.550933 7.164021 6.059295 1.779292 0.000000 46 H 3.530800 6.493092 6.136204 4.755742 4.369448 47 H 4.902376 6.922401 6.029076 4.927155 4.844570 48 H 3.520058 5.196623 4.635339 4.446887 4.747876 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722974 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1212162639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000028 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3227 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3341. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3227 384. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000127 -0.000004301 -0.000002086 2 9 -0.000001161 -0.000001862 -0.000000539 3 9 0.000001969 0.000004339 0.000001541 4 8 0.000000722 0.000001332 0.000000322 5 7 -0.000002610 0.000001032 0.000001430 6 7 -0.000003051 0.000001788 0.000001868 7 7 -0.000004133 0.000003331 0.000002805 8 7 0.000000865 -0.000001287 -0.000000743 9 7 0.000001309 0.000001564 0.000000505 10 6 -0.000003924 0.000003202 0.000002740 11 6 -0.000003430 0.000002003 0.000001939 12 6 -0.000002135 -0.000000252 0.000000534 13 6 0.000000163 -0.000000127 0.000000043 14 6 0.000000771 -0.000001537 -0.000001106 15 6 0.000002881 -0.000001206 -0.000001523 16 6 0.000000667 -0.000002204 -0.000001320 17 6 0.000000073 -0.000004005 -0.000001998 18 6 0.000000384 -0.000002221 -0.000001221 19 6 0.000001055 0.000000862 0.000000067 20 6 0.000000533 -0.000001442 -0.000000884 21 6 -0.000000231 -0.000002184 -0.000001054 22 6 -0.000000148 -0.000001412 -0.000000600 23 6 0.000000922 0.000000141 -0.000000210 24 6 0.000001752 0.000000906 -0.000000233 25 6 0.000001448 0.000000142 -0.000000434 26 6 0.000000208 0.000000721 0.000000327 27 6 0.000001033 0.000002264 0.000000743 28 6 0.000001259 0.000002821 0.000000968 29 6 0.000000496 0.000001860 0.000000820 30 6 -0.000000185 0.000000304 0.000000140 31 6 -0.000000370 -0.000000259 -0.000000058 32 1 -0.000004091 0.000004181 0.000003319 33 1 -0.000003534 0.000001300 0.000001780 34 1 0.000000700 0.000000828 0.000000221 35 1 0.000000328 -0.000002500 -0.000001296 36 1 -0.000000245 -0.000004893 -0.000002343 37 1 -0.000000864 -0.000003474 -0.000001436 38 1 -0.000000588 -0.000002078 -0.000000822 39 1 0.000002373 0.000002156 0.000000323 40 1 0.000002067 0.000000757 -0.000000237 41 1 0.000001515 0.000002989 0.000001032 42 1 0.000000743 0.000002369 0.000000928 43 1 -0.000000698 -0.000000529 -0.000000031 44 1 -0.000002578 -0.000001313 0.000000235 45 1 -0.000002216 -0.000000872 0.000000237 46 1 0.000003465 -0.000000220 -0.000001152 47 1 0.000003519 -0.000002257 -0.000002203 48 1 0.000003098 -0.000000759 -0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004893 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000072 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= 3.96D-11 DEPred=-1.40D-11 R=-2.82D+00 Trust test=-2.82D+00 RLast= 6.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.05384746D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616923D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 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 0.000154 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.040440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963339 7.934017 6.651647 2 9 0 -2.033488 10.791880 2.892930 3 9 0 2.330445 9.570823 -0.073267 4 8 0 1.107544 8.410843 4.416129 5 7 0 1.139977 11.152637 5.064385 6 7 0 2.168734 10.875941 5.890118 7 7 0 2.738512 12.508558 4.434588 8 7 0 -0.478879 7.355811 6.488332 9 7 0 3.706999 4.241643 12.056708 10 6 0 3.100269 11.713551 5.476460 11 6 0 1.500061 12.121405 4.200872 12 6 0 -0.086706 10.387086 5.130327 13 6 0 -0.047048 9.169790 4.171171 14 6 0 -1.327767 8.298333 4.357739 15 6 0 -1.293597 7.068911 3.440063 16 6 0 -1.457882 7.852549 5.790810 17 6 0 -2.195265 7.250154 8.027597 18 6 0 -0.874471 7.014125 7.766726 19 6 0 2.936073 4.713967 11.333914 20 6 0 0.108864 6.431823 8.698282 21 6 0 -0.140702 6.388299 10.075661 22 6 0 0.780888 5.823543 10.942999 23 6 0 1.975854 5.299536 10.436792 24 6 0 2.241272 5.346952 9.064418 25 6 0 1.310557 5.910769 8.204370 26 6 0 0.048638 9.668730 2.734308 27 6 0 1.163743 9.371498 1.952157 28 6 0 1.248244 9.869674 0.660845 29 6 0 0.260980 10.664939 0.101221 30 6 0 -0.856145 10.968308 0.872957 31 6 0 -0.940071 10.468417 2.161386 32 1 0 4.072565 11.757406 5.945556 33 1 0 0.833751 12.504636 3.439940 34 1 0 1.010901 8.011563 5.298145 35 1 0 -2.196965 8.913804 4.110616 36 1 0 -2.752086 7.042123 8.928934 37 1 0 -1.053366 6.815305 10.477750 38 1 0 0.587749 5.792817 12.009296 39 1 0 3.170488 4.941017 8.680804 40 1 0 1.505584 5.945972 7.138819 41 1 0 1.961109 8.762114 2.357489 42 1 0 0.371491 11.034062 -0.911215 43 1 0 -1.661411 11.585853 0.492821 44 1 0 -0.929926 11.037472 4.890370 45 1 0 -0.180559 10.044680 6.162649 46 1 0 -0.400346 6.477148 3.649386 47 1 0 -2.176658 6.447439 3.604259 48 1 0 -1.273975 7.375084 2.391699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812479 0.000000 3 F 8.713653 5.416015 0.000000 4 O 4.668725 4.225583 4.795385 0.000000 5 N 5.451249 3.862155 5.505889 2.817573 0.000000 6 N 5.964312 5.162254 6.106672 3.061940 1.347863 7 N 7.638906 5.300535 5.396069 4.410405 2.188717 8 N 2.556078 5.210595 7.473497 2.814934 4.366257 9 N 9.345680 12.642533 13.320336 9.083933 10.160906 10 C 7.241083 5.820615 5.998615 4.000392 2.080186 11 C 6.592607 3.995537 5.046114 3.737470 1.346784 12 C 4.075167 2.993287 5.795368 2.416992 1.447469 13 C 4.023015 2.865488 4.881450 1.403242 2.477608 14 C 2.840746 2.976824 5.885198 2.438608 3.838770 15 C 3.721656 3.835009 5.633535 2.918726 5.023695 16 C 1.736111 4.167577 7.189664 2.963587 4.262293 17 C 1.717803 6.239777 9.565122 5.029757 5.927381 18 C 2.540270 6.274444 8.847241 4.135904 5.337408 19 C 8.191179 11.527696 12.412881 8.053953 9.164574 20 C 3.985440 7.569800 9.577516 4.821899 6.046030 21 C 4.698979 8.635149 10.919513 6.138331 7.032208 22 C 6.073635 9.869585 11.738881 7.028574 7.942688 23 C 6.757474 10.156305 11.350373 6.832465 7.988757 24 C 6.293040 9.274055 10.067091 5.681493 7.135762 25 C 4.977014 7.951055 9.107987 4.543385 6.112755 26 C 5.237058 2.371049 3.619214 2.352038 2.970228 27 C 6.417505 3.622820 2.345904 2.645218 3.585942 28 C 7.574556 4.074608 1.341414 4.031146 4.587905 29 C 7.795014 3.615845 2.347386 4.941261 5.063940 30 C 6.858604 2.344686 3.605920 4.790696 4.646133 31 C 5.538884 1.354749 4.061481 3.675623 3.636228 32 H 8.038707 6.894537 6.636442 4.725461 3.121262 33 H 6.754518 3.384348 4.815597 4.217469 2.135532 34 H 4.199115 4.773209 5.746699 0.972994 3.152404 35 H 2.829161 2.244249 6.199515 3.356499 4.130040 36 H 2.454820 7.142157 10.642653 6.093894 6.854139 37 H 4.420247 8.619936 11.417837 6.630122 7.275144 38 H 6.774908 10.722390 12.778836 8.048629 8.790018 39 H 7.120349 9.737220 9.938538 5.872213 7.468981 40 H 4.915378 7.350880 8.113823 3.694193 5.616610 41 H 6.586025 4.512588 2.588241 2.256095 3.703531 42 H 8.827698 4.507116 2.584710 5.983615 6.025979 43 H 7.277504 2.555261 4.507296 5.756748 5.379094 44 H 4.107103 2.295197 6.117088 3.357882 2.080396 45 H 3.526738 3.831803 6.739163 2.716425 2.043910 46 H 4.207728 4.675072 5.557534 2.569203 5.122012 47 H 3.480712 4.404617 6.602553 3.911531 5.938933 48 H 4.616656 3.535900 4.887655 3.292833 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445113 6.412509 0.000000 9 N 9.187329 11.286123 7.630624 0.000000 10 C 1.319266 1.359560 5.729230 9.974828 0.000000 11 C 2.202693 1.318435 5.644428 11.343518 2.086656 12 C 2.429664 3.600910 3.344639 10.006669 3.469312 13 C 3.282593 4.356157 2.974262 10.028021 4.252070 14 C 4.606274 5.853762 2.479594 10.053842 5.702872 15 C 5.699472 6.843737 3.168284 10.355964 6.710115 16 C 4.722616 6.413071 1.300666 8.886851 5.981880 17 C 6.062973 8.056221 2.307917 7.753812 7.380576 18 C 5.262735 7.371946 1.381134 6.861521 6.567228 19 C 8.257945 10.411311 6.490062 1.157518 9.128577 20 C 5.646152 7.875331 2.466388 5.387253 6.872066 21 C 6.556767 8.807336 3.730867 4.830889 7.746926 22 C 7.279042 9.533160 4.876363 3.507831 8.363897 23 C 7.197620 9.411594 5.083731 2.596176 8.185890 24 C 6.375827 8.542317 4.250995 3.510536 7.358322 25 C 5.544832 7.731826 2.869671 4.834194 6.657089 26 C 3.988897 4.265090 4.440784 11.390523 4.584009 27 C 4.333693 4.299245 5.228584 11.614023 4.653607 28 C 5.404180 4.840014 6.577390 12.945497 5.479053 29 C 6.098802 5.321200 7.231384 14.002409 6.168821 30 C 5.859209 5.289531 6.687668 13.825577 6.115622 31 C 4.871774 4.781379 5.350091 12.581152 5.372561 32 H 2.098721 2.151035 6.354863 9.693633 1.080432 33 H 3.230820 2.148826 6.125854 12.279304 3.148068 34 H 3.145738 4.894215 2.016433 8.195085 4.254641 35 H 5.106460 6.114421 3.321550 10.946518 6.145307 36 H 6.938806 8.956993 3.349986 7.703599 8.245719 37 H 6.922215 9.127502 4.066649 5.637191 8.139927 38 H 8.110611 10.349066 5.836239 3.483979 9.167650 39 H 6.634362 8.688190 4.894492 3.489082 7.492661 40 H 5.128705 7.204202 2.519697 5.651248 6.210590 41 H 4.121994 4.353681 4.999509 10.842400 4.442594 42 H 7.036563 6.029472 8.306983 15.014313 6.979278 43 H 6.656185 5.978983 7.432213 14.713285 6.893951 44 H 3.259952 3.978602 4.038756 10.910581 4.128324 45 H 2.506880 4.192597 2.724900 9.139381 3.744305 46 H 5.565108 6.844478 2.972849 9.620334 6.558386 47 H 6.612050 7.847643 3.467777 10.532182 7.686549 48 H 6.028862 6.828324 4.173123 11.315518 6.889997 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332636 1.550278 0.000000 14 C 4.757846 2.549513 1.560284 0.000000 15 C 5.823320 3.914571 2.549921 1.534528 0.000000 16 C 5.431433 2.956390 2.519684 1.506435 2.483362 17 C 7.213069 4.762410 4.813717 3.913962 4.678817 18 C 6.666186 4.352935 4.273118 3.670948 4.347261 19 C 10.383283 8.933419 8.947528 8.927208 9.260062 20 C 7.384678 5.330352 5.292967 4.938429 5.479201 21 C 8.371007 6.359996 6.527517 6.144265 6.769311 22 C 9.254002 7.440820 7.598717 7.344159 7.883431 23 C 9.254782 7.635175 7.637343 7.540662 7.923019 24 C 8.372377 6.804374 6.617732 6.603145 6.862493 25 C 7.391610 5.607093 5.360131 5.240017 5.551714 26 C 3.205160 2.505046 1.524031 2.531404 3.009774 27 C 3.568167 3.563118 2.535887 3.625759 3.681615 28 C 4.203034 4.693194 3.806574 4.771998 4.693535 29 C 4.523689 5.048762 4.346820 5.122781 5.147425 30 C 4.237494 4.365209 3.842853 4.415302 4.688997 31 C 3.584148 3.090219 2.554047 3.111838 3.649197 32 H 3.129567 4.454426 5.178360 6.606810 7.553487 33 H 1.081597 2.861584 3.525862 4.817416 5.837183 34 H 4.281833 2.622216 1.931532 2.536921 3.106730 35 H 4.895391 2.768314 2.165950 1.093334 2.160867 36 H 8.138454 5.720354 5.872011 4.950008 5.679403 37 H 8.606619 6.502845 6.806557 6.303111 7.046351 38 H 10.092316 8.299543 8.558220 8.276059 8.865644 39 H 8.626593 7.271511 6.969351 7.084827 7.205648 40 H 6.838680 5.127663 4.648721 4.614747 4.772547 41 H 3.859464 3.810867 2.736482 3.877215 3.825181 42 H 5.346907 6.093337 5.429672 6.175238 6.117889 43 H 4.902180 5.042143 4.687621 5.084948 5.405949 44 H 2.748665 1.091605 2.187454 2.818662 4.240887 45 H 3.314490 1.091668 2.179275 2.761071 4.184080 46 H 5.981081 4.192753 2.765394 2.163005 1.091741 47 H 6.787349 4.713555 3.502545 2.171211 1.092239 48 H 5.787569 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502251 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757125 2.486618 3.724069 1.399826 26 C 3.861388 6.237269 5.764051 10.336352 6.786028 27 C 4.890335 7.259065 6.597025 10.623141 7.434021 28 C 6.140720 8.543341 7.946925 11.972655 8.815746 29 C 6.575366 8.973369 8.566076 12.990134 9.583938 30 C 5.852804 8.173542 7.947323 12.764377 9.096518 31 C 4.503733 6.807729 6.584548 11.501020 7.754054 32 H 6.771831 7.995994 7.091442 8.940697 7.186812 33 H 5.693863 7.604678 7.196166 11.288450 8.065648 34 H 2.522477 4.278920 3.262422 7.142194 3.856187 35 H 2.120273 4.255641 4.327229 9.806261 5.702960 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817356 2.737933 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877934 4.636271 2.673106 3.405342 40 H 3.772836 4.023320 2.683259 4.600322 2.149140 41 H 4.929959 7.191078 6.352623 9.895163 7.004764 42 H 7.641058 10.040347 9.644635 14.016557 10.657955 43 H 6.484417 8.709543 8.627263 13.634111 9.850253 44 H 3.351606 5.078096 4.946092 9.820994 6.065581 45 H 2.564226 3.917455 3.498406 8.054309 4.423340 46 H 2.756049 4.794581 4.179189 8.561101 5.074711 47 H 2.696660 4.495622 4.398063 9.428283 5.583272 48 H 3.437404 5.712069 5.401926 10.235685 6.524950 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043167 9.094188 9.062686 7.972183 6.755463 27 C 8.751707 9.673149 9.446133 8.242712 7.147612 28 C 10.133504 11.059488 10.815947 9.594850 8.519481 29 C 10.860040 11.885015 11.770828 10.608556 9.453294 30 C 10.304276 11.426033 11.472669 10.406425 9.166401 31 C 8.939916 10.082325 10.183433 9.165272 7.896526 32 H 7.977262 8.427355 8.140730 7.360358 6.849386 33 H 9.077000 10.046676 10.108106 9.211314 8.149000 34 H 5.175503 6.058441 5.889985 4.774807 3.598509 35 H 6.796187 8.068382 8.396181 7.547221 6.170879 36 H 2.926054 4.245386 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344027 9.150907 8.790040 7.531581 6.537537 42 H 11.939720 12.955289 12.815461 11.634112 10.498755 43 H 11.007177 12.180939 12.313815 11.297217 10.025326 44 H 7.008918 8.169839 8.492954 7.737002 6.502726 45 H 5.355593 6.449351 6.740535 6.029443 4.845748 46 H 6.432132 7.417499 7.287110 6.130094 4.898555 47 H 6.784369 7.936840 8.077410 7.109326 5.797387 48 H 7.829516 8.930536 8.921480 7.809959 6.527722 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555778 5.486441 6.282395 7.062430 7.116608 33 H 3.026000 3.484099 3.852038 3.854815 3.435906 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739866 4.020297 4.968306 5.018288 4.062169 36 H 7.288107 8.332774 9.610358 10.006592 9.160147 37 H 8.325704 9.172537 10.535568 11.145383 10.466059 38 H 10.066715 10.690406 12.076603 12.870377 12.364812 39 H 8.213284 8.302463 9.607623 10.716239 10.653849 40 H 5.948221 6.225155 7.577981 8.564198 8.370343 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973917 4.898679 4.949039 4.018686 45 H 3.456499 4.470857 5.686998 6.109058 5.412055 46 H 3.350396 3.701922 4.812323 5.528510 5.299701 47 H 4.010670 4.736860 5.666156 6.000055 5.444449 48 H 2.669738 3.181405 3.947205 4.292497 3.923318 31 32 33 34 35 31 C 0.000000 32 H 6.411548 0.000000 33 H 2.987864 4.162497 0.000000 34 H 4.436404 4.881011 4.865389 0.000000 35 H 2.792150 7.124611 4.746484 3.537608 0.000000 36 H 7.798884 8.815345 8.533834 5.318131 5.198802 37 H 9.084051 8.440398 9.244483 5.702678 6.800876 38 H 11.008034 9.191802 10.887741 7.081062 8.937804 39 H 9.484285 7.399898 9.493963 5.053163 8.091923 40 H 7.156017 6.464212 7.559705 2.810597 5.629113 41 H 3.371464 5.128766 4.055750 3.180201 4.515090 42 H 3.388367 7.825374 4.616148 6.935453 6.025881 43 H 2.133801 7.914558 3.969321 6.558044 4.529360 44 H 2.787701 5.163007 2.714199 3.617902 2.592946 45 H 4.094693 4.590166 3.807013 2.510082 3.091215 46 H 4.293679 7.291122 6.156093 2.657904 3.062331 47 H 4.447392 8.528201 6.766032 3.933989 2.517889 48 H 3.119816 7.773040 5.643902 3.751426 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309962 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746979 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877824 10.191183 7.486501 5.567699 42 H 11.068914 12.228518 13.944785 11.703266 9.590510 43 H 9.643810 11.082719 13.086145 11.599318 9.274018 44 H 5.965994 7.004338 8.971558 8.267258 6.075410 45 H 4.824980 5.459923 7.269933 6.604393 4.538215 46 H 5.807194 6.867848 8.445871 6.358122 4.011341 47 H 5.388593 6.974381 8.872155 7.525463 5.128693 48 H 6.710523 8.108405 9.923092 8.076558 5.683613 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945762 4.491573 0.000000 45 H 4.550929 7.164020 6.059297 1.779292 0.000000 46 H 3.530798 6.493096 6.136209 4.755739 4.369449 47 H 4.902374 6.922405 6.029081 4.927152 4.844575 48 H 3.520056 5.196627 4.635345 4.446888 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722976 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1214283926 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000052 -0.000014 0.000012 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3273. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3227 384. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000021 -0.000004368 -0.000002127 2 9 -0.000001200 -0.000001819 -0.000000485 3 9 0.000001936 0.000004365 0.000001548 4 8 0.000000758 0.000001231 0.000000540 5 7 -0.000003139 0.000001107 0.000001442 6 7 -0.000002909 0.000002165 0.000001971 7 7 -0.000004042 0.000003130 0.000002977 8 7 0.000000795 -0.000001362 -0.000000950 9 7 0.000001135 0.000001570 0.000000320 10 6 -0.000003577 0.000003221 0.000002662 11 6 -0.000003515 0.000001748 0.000002003 12 6 -0.000001934 -0.000000482 0.000000313 13 6 -0.000000122 0.000000130 0.000000034 14 6 0.000001039 -0.000001540 -0.000001038 15 6 0.000002892 -0.000001167 -0.000001438 16 6 0.000000585 -0.000002198 -0.000001227 17 6 0.000000022 -0.000003830 -0.000001864 18 6 0.000000437 -0.000002284 -0.000001323 19 6 0.000001166 0.000000923 0.000000193 20 6 0.000000606 -0.000001456 -0.000000899 21 6 -0.000000112 -0.000002253 -0.000001092 22 6 0.000000045 -0.000001491 -0.000000801 23 6 0.000000871 0.000000108 -0.000000208 24 6 0.000001570 0.000000969 -0.000000019 25 6 0.000001457 0.000000151 -0.000000347 26 6 0.000000200 0.000000580 0.000000198 27 6 0.000001055 0.000002221 0.000000788 28 6 0.000001131 0.000002855 0.000000990 29 6 0.000000670 0.000001851 0.000000723 30 6 -0.000000195 0.000000254 0.000000207 31 6 -0.000000393 -0.000000326 -0.000000073 32 1 -0.000004075 0.000004219 0.000003345 33 1 -0.000003510 0.000001367 0.000001710 34 1 0.000000679 0.000000868 0.000000191 35 1 0.000000288 -0.000002443 -0.000001350 36 1 -0.000000280 -0.000004882 -0.000002331 37 1 -0.000000915 -0.000003447 -0.000001413 38 1 -0.000000575 -0.000002090 -0.000000853 39 1 0.000002349 0.000002152 0.000000345 40 1 0.000002057 0.000000765 -0.000000269 41 1 0.000001508 0.000003065 0.000001024 42 1 0.000000732 0.000002356 0.000000955 43 1 -0.000000741 -0.000000534 -0.000000037 44 1 -0.000002662 -0.000001260 0.000000146 45 1 -0.000002172 -0.000000889 0.000000256 46 1 0.000003434 -0.000000190 -0.000001172 47 1 0.000003485 -0.000002290 -0.000002207 48 1 0.000003143 -0.000000769 -0.000001360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004882 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000039 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= 0.00D+00 DEPred=-3.04D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.37972927D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-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 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 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0.02451 -0.00000 0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.243638D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963337 7.934026 6.651650 2 9 0 -2.033490 10.791878 2.892925 3 9 0 2.330445 9.570819 -0.073267 4 8 0 1.107544 8.410850 4.416133 5 7 0 1.139973 11.152641 5.064388 6 7 0 2.168724 10.875946 5.890129 7 7 0 2.738516 12.508553 4.434593 8 7 0 -0.478879 7.355812 6.488332 9 7 0 3.706999 4.241633 12.056701 10 6 0 3.100264 11.713551 5.476472 11 6 0 1.500066 12.121404 4.200872 12 6 0 -0.086711 10.387091 5.130324 13 6 0 -0.047049 9.169794 4.171171 14 6 0 -1.327767 8.298334 4.357739 15 6 0 -1.293592 7.068911 3.440065 16 6 0 -1.457881 7.852552 5.790810 17 6 0 -2.195262 7.250163 8.027600 18 6 0 -0.874469 7.014129 7.766726 19 6 0 2.936073 4.713960 11.333909 20 6 0 0.108865 6.431825 8.698281 21 6 0 -0.140700 6.388299 10.075660 22 6 0 0.780890 5.823540 10.942996 23 6 0 1.975855 5.299532 10.436789 24 6 0 2.241272 5.346950 9.064415 25 6 0 1.310557 5.910770 8.204367 26 6 0 0.048637 9.668730 2.734307 27 6 0 1.163743 9.371498 1.952157 28 6 0 1.248243 9.869671 0.660844 29 6 0 0.260978 10.664933 0.101217 30 6 0 -0.856147 10.968302 0.872952 31 6 0 -0.940073 10.468415 2.161383 32 1 0 4.072558 11.757405 5.945574 33 1 0 0.833761 12.504633 3.439934 34 1 0 1.010899 8.011569 5.298148 35 1 0 -2.196965 8.913803 4.110613 36 1 0 -2.752082 7.042137 8.928939 37 1 0 -1.053363 6.815305 10.477750 38 1 0 0.587751 5.792812 12.009294 39 1 0 3.170488 4.941014 8.680800 40 1 0 1.505584 5.945973 7.138817 41 1 0 1.961110 8.762116 2.357491 42 1 0 0.371490 11.034054 -0.911220 43 1 0 -1.661414 11.585845 0.492814 44 1 0 -0.929930 11.037477 4.890362 45 1 0 -0.180570 10.044687 6.162646 46 1 0 -0.400341 6.477149 3.649393 47 1 0 -2.176653 6.447438 3.604261 48 1 0 -1.273968 7.375081 2.391701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812478 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668722 4.225583 4.795386 0.000000 5 N 5.451241 3.862159 5.505895 2.817571 0.000000 6 N 5.964298 5.162258 6.106685 3.061939 1.347864 7 N 7.638898 5.300544 5.396073 4.410396 2.188717 8 N 2.556078 5.210596 7.473495 2.814933 4.366257 9 N 9.345680 12.642536 13.320333 9.083932 10.160910 10 C 7.241071 5.820621 5.998627 4.000386 2.080186 11 C 6.592602 3.995545 5.046115 3.737462 1.346784 12 C 4.075161 2.993285 5.795369 2.416991 1.447469 13 C 4.023013 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885197 2.438607 3.838770 15 C 3.721659 3.835010 5.633533 2.918726 5.023695 16 C 1.736111 4.167577 7.189663 2.963585 4.262290 17 C 1.717803 6.239776 9.565120 5.029753 5.927373 18 C 2.540270 6.274445 8.847239 4.135901 5.337405 19 C 8.191179 11.527699 12.412878 8.053952 9.164577 20 C 3.985440 7.569802 9.577513 4.821897 6.046029 21 C 4.698979 8.635152 10.919511 6.138328 7.032206 22 C 6.073635 9.869588 11.738879 7.028572 7.942688 23 C 6.757474 10.156308 11.350370 6.832463 7.988758 24 C 6.293040 9.274056 10.067088 5.681491 7.135763 25 C 4.977014 7.951056 9.107984 4.543383 6.112755 26 C 5.237056 2.371049 3.619214 2.352039 2.970233 27 C 6.417503 3.622820 2.345904 2.645219 3.585947 28 C 7.574555 4.074608 1.341414 4.031147 4.587912 29 C 7.795013 3.615845 2.347386 4.941261 5.063947 30 C 6.858602 2.344686 3.605920 4.790697 4.646139 31 C 5.538883 1.354749 4.061480 3.675623 3.636234 32 H 8.038693 6.894543 6.636457 4.725456 3.121263 33 H 6.754518 3.384358 4.815590 4.217461 2.135532 34 H 4.199111 4.773209 5.746700 0.972994 3.152402 35 H 2.829161 2.244249 6.199514 3.356499 4.130041 36 H 2.454820 7.142156 10.642651 6.093891 6.854129 37 H 4.420247 8.619939 11.417836 6.630120 7.275142 38 H 6.774908 10.722395 12.778834 8.048627 8.790018 39 H 7.120349 9.737222 9.938534 5.872212 7.468984 40 H 4.915378 7.350880 8.113819 3.694192 5.616610 41 H 6.586024 4.512588 2.588241 2.256096 3.703534 42 H 8.827697 4.507116 2.584710 5.983616 6.025987 43 H 7.277502 2.555261 4.507296 5.756749 5.379101 44 H 4.107102 2.295194 6.117086 3.357882 2.080396 45 H 3.526727 3.831799 6.739166 2.716426 2.043910 46 H 4.207730 4.675073 5.557534 2.569203 5.122012 47 H 3.480718 4.404618 6.602549 3.911531 5.938932 48 H 4.616660 3.535902 4.887651 3.292832 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445108 6.412504 0.000000 9 N 9.187329 11.286118 7.630624 0.000000 10 C 1.319266 1.359560 5.729224 9.974824 0.000000 11 C 2.202693 1.318435 5.644427 11.343518 2.086656 12 C 2.429664 3.600910 3.344643 10.006678 3.469312 13 C 3.282594 4.356154 2.974263 10.028023 4.252069 14 C 4.606273 5.853760 2.479594 10.053841 5.702870 15 C 5.699470 6.843734 3.168280 10.355956 6.710112 16 C 4.722609 6.413066 1.300666 8.886851 5.981873 17 C 6.062958 8.056211 2.307917 7.753812 7.380561 18 C 5.262725 7.371938 1.381134 6.861521 6.567217 19 C 8.257944 10.411305 6.490061 1.157518 9.128570 20 C 5.646145 7.875324 2.466388 5.387253 6.872056 21 C 6.556759 8.807329 3.730868 4.830889 7.746915 22 C 7.279036 9.533154 4.876363 3.507831 8.363888 23 C 7.197618 9.411588 5.083731 2.596176 8.185882 24 C 6.375826 8.542310 4.250994 3.510536 7.358315 25 C 5.544829 7.731818 2.869670 4.834194 6.657081 26 C 3.988904 4.265093 4.440784 11.390524 4.584015 27 C 4.333703 4.299246 5.228583 11.614022 4.653614 28 C 5.404193 4.840021 6.577389 12.945495 5.479064 29 C 6.098813 5.321211 7.231383 14.002409 6.168834 30 C 5.859218 5.289543 6.687668 13.825579 6.115634 31 C 4.871781 4.781388 5.350092 12.581154 5.372570 32 H 2.098721 2.151035 6.354855 9.693624 1.080432 33 H 3.230820 2.148826 6.125855 12.279305 3.148068 34 H 3.145737 4.894207 2.016430 8.195085 4.254635 35 H 5.106459 6.114423 3.321551 10.946519 6.145307 36 H 6.938789 8.956982 3.349986 7.703599 8.245701 37 H 6.922205 9.127496 4.066650 5.637191 8.139915 38 H 8.110604 10.349061 5.836240 3.483979 9.167640 39 H 6.634364 8.688182 4.894491 3.489082 7.492656 40 H 5.128704 7.204193 2.519696 5.651247 6.210583 41 H 4.122003 4.353677 4.999508 10.842398 4.442598 42 H 7.036575 6.029484 8.306982 15.014313 6.979293 43 H 6.656194 5.978997 7.432214 14.713287 6.893964 44 H 3.259952 3.978604 4.038764 10.910593 4.128325 45 H 2.506879 4.192597 2.724905 9.139394 3.744305 46 H 5.565107 6.844473 2.972842 9.620323 6.558381 47 H 6.612048 7.847641 3.467773 10.532174 7.686546 48 H 6.028863 6.828322 4.173119 11.315510 6.889996 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332634 1.550278 0.000000 14 C 4.757846 2.549512 1.560284 0.000000 15 C 5.823318 3.914570 2.549920 1.534528 0.000000 16 C 5.431431 2.956389 2.519683 1.506435 2.483362 17 C 7.213063 4.762406 4.813715 3.913962 4.678818 18 C 6.666182 4.352936 4.273118 3.670948 4.347259 19 C 10.383282 8.933426 8.947530 8.927207 9.260055 20 C 7.384675 5.330356 5.292968 4.938428 5.479196 21 C 8.371006 6.360001 6.527517 6.144265 6.769307 22 C 9.254001 7.440826 7.598719 7.344158 7.883426 23 C 9.254780 7.635182 7.637345 7.540662 7.923012 24 C 8.372374 6.804381 6.617733 6.603144 6.862486 25 C 7.391607 5.607099 5.360131 5.240016 5.551707 26 C 3.205162 2.505047 1.524031 2.531403 3.009773 27 C 3.568167 3.563119 2.535888 3.625758 3.681613 28 C 4.203037 4.693195 3.806574 4.771997 4.693533 29 C 4.523695 5.048763 4.346820 5.122780 5.147424 30 C 4.237503 4.365210 3.842853 4.415302 4.688996 31 C 3.584155 3.090219 2.554047 3.111838 3.649196 32 H 3.129567 4.454426 5.178359 6.606807 7.553484 33 H 1.081597 2.861585 3.525859 4.817418 5.837183 34 H 4.281827 2.622217 1.931533 2.536920 3.106727 35 H 4.895394 2.768314 2.165950 1.093334 2.160867 36 H 8.138447 5.720349 5.872008 4.950008 5.679405 37 H 8.606618 6.502849 6.806558 6.303112 7.046349 38 H 10.092316 8.299550 8.558221 8.276059 8.865639 39 H 8.626590 7.271518 6.969352 7.084825 7.205640 40 H 6.838676 5.127667 4.648721 4.614745 4.772539 41 H 3.859459 3.810868 2.736483 3.877214 3.825179 42 H 5.346915 6.093337 5.429672 6.175237 6.117887 43 H 4.902191 5.042142 4.687620 5.084947 5.405949 44 H 2.748668 1.091605 2.187454 2.818664 4.240888 45 H 3.314490 1.091668 2.179275 2.761068 4.184078 46 H 5.981078 4.192753 2.765394 2.163005 1.091741 47 H 6.787348 4.713555 3.502545 2.171211 1.092239 48 H 5.787568 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026316 2.502251 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791084 24 C 5.538796 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757125 2.486618 3.724069 1.399826 26 C 3.861387 6.237267 5.764050 10.336353 6.786028 27 C 4.890334 7.259063 6.597023 10.623140 7.434019 28 C 6.140719 8.543339 7.946923 11.972654 8.815745 29 C 6.575366 8.973367 8.566075 12.990134 9.583937 30 C 5.852803 8.173541 7.947323 12.764378 9.096518 31 C 4.503732 6.807727 6.584548 11.501022 7.754055 32 H 6.771823 7.995976 7.091428 8.940687 7.186798 33 H 5.693865 7.604677 7.196167 11.288451 8.065648 34 H 2.522474 4.278915 3.262419 7.142193 3.856184 35 H 2.120273 4.255642 4.327230 9.806261 5.702961 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817357 2.737932 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184730 5.877934 4.636271 2.673106 3.405342 40 H 3.772835 4.023321 2.683259 4.600321 2.149140 41 H 4.929958 7.191076 6.352621 9.895161 7.004762 42 H 7.641057 10.040346 9.644634 14.016557 10.657954 43 H 6.484417 8.709543 8.627263 13.634113 9.850254 44 H 3.351610 5.078098 4.946097 9.821006 6.065590 45 H 2.564223 3.917448 3.498407 8.054320 4.423346 46 H 2.756047 4.794580 4.179184 8.561091 5.074703 47 H 2.696661 4.495626 4.398061 9.428276 5.583268 48 H 3.437404 5.712070 5.401924 10.235677 6.524945 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094189 9.062686 7.972183 6.755462 27 C 8.751706 9.673148 9.446132 8.242710 7.147610 28 C 10.133503 11.059487 10.815945 9.594848 8.519479 29 C 10.860040 11.885015 11.770827 10.608554 9.453292 30 C 10.304277 11.426034 11.472670 10.406424 9.166400 31 C 8.939918 10.082327 10.183434 9.165272 7.896526 32 H 7.977246 8.427341 8.140718 7.360347 6.849375 33 H 9.077003 10.046678 10.108107 9.211313 8.148999 34 H 5.175501 6.058439 5.889984 4.774806 3.598508 35 H 6.796189 8.068383 8.396182 7.547221 6.170878 36 H 2.926054 4.245385 5.259626 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344025 9.150905 8.790037 7.531579 6.537535 42 H 11.939720 12.955289 12.815460 11.634110 10.498753 43 H 11.007180 12.180941 12.313817 11.297217 10.025325 44 H 7.008928 8.169849 8.492965 7.737011 6.502734 45 H 5.355599 6.449359 6.740546 6.029454 4.845756 46 H 6.432124 7.417490 7.287100 6.130084 4.898545 47 H 6.784366 7.936835 8.077404 7.109319 5.797381 48 H 7.829512 8.930530 8.921473 7.809951 6.527715 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555784 5.486450 6.282409 7.062446 7.116622 33 H 3.025999 3.484093 3.852034 3.854816 3.435913 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020296 4.968305 5.018287 4.062168 36 H 7.288106 8.332772 9.610356 10.006591 9.160145 37 H 8.325705 9.172537 10.535568 11.145384 10.466061 38 H 10.066716 10.690405 12.076603 12.870378 12.364815 39 H 8.213284 8.302460 9.607620 10.716237 10.653848 40 H 5.948220 6.225152 7.577978 8.564195 8.370341 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734892 3.973916 4.898677 4.949037 4.018683 45 H 3.456499 4.470859 5.687000 6.109058 5.412054 46 H 3.350397 3.701922 4.812324 5.528511 5.299702 47 H 4.010669 4.736858 5.666154 6.000052 5.444447 48 H 2.669736 3.181402 3.947201 4.292494 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411557 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436404 4.881005 4.865384 0.000000 35 H 2.792149 7.124610 4.746491 3.537606 0.000000 36 H 7.798883 8.815324 8.533833 5.318126 5.198803 37 H 9.084053 8.440382 9.244487 5.702675 6.800879 38 H 11.008036 9.191787 10.887744 7.081060 8.937806 39 H 9.484285 7.399890 9.493960 5.053163 8.091922 40 H 7.156016 6.464203 7.559701 2.810597 5.629111 41 H 3.371464 5.128772 4.055740 3.180202 4.515090 42 H 3.388367 7.825392 4.616149 6.935453 6.025880 43 H 2.133800 7.914572 3.969331 6.558044 4.529359 44 H 2.787699 5.163008 2.714202 3.617904 2.592948 45 H 4.094692 4.590166 3.807015 2.510085 3.091211 46 H 4.293680 7.291116 6.156090 2.657901 3.062331 47 H 4.447391 8.528197 6.766034 3.933987 2.517889 48 H 3.119815 7.773038 5.643901 3.751422 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309960 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267795 8.877823 10.191181 7.486498 5.567696 42 H 11.068912 12.228520 13.944786 11.703263 9.590507 43 H 9.643808 11.082722 13.086148 11.599317 9.274016 44 H 5.965994 7.004348 8.971570 8.267267 6.075417 45 H 4.824972 5.459927 7.269941 6.604404 4.538224 46 H 5.807194 6.867842 8.445862 6.358111 4.011330 47 H 5.388597 6.974379 8.872150 7.525455 5.128686 48 H 6.710525 8.108403 9.923087 8.076548 5.683604 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945759 4.491570 0.000000 45 H 4.550932 7.164021 6.059295 1.779292 0.000000 46 H 3.530798 6.493096 6.136210 4.755741 4.369447 47 H 4.902372 6.922402 6.029080 4.927153 4.844573 48 H 3.520052 5.196624 4.635345 4.446889 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722976 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215457352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2738. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3587 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2738. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1278 223. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000051 -0.000004257 -0.000002085 2 9 -0.000001251 -0.000001838 -0.000000507 3 9 0.000001948 0.000004357 0.000001541 4 8 0.000000731 0.000001294 0.000000335 5 7 -0.000002991 0.000001059 0.000001535 6 7 -0.000002879 0.000001859 0.000001754 7 7 -0.000004056 0.000003261 0.000003055 8 7 0.000000737 -0.000001250 -0.000000774 9 7 0.000001221 0.000001604 0.000000410 10 6 -0.000003767 0.000003298 0.000002670 11 6 -0.000003450 0.000001818 0.000001913 12 6 -0.000002023 -0.000000407 0.000000450 13 6 0.000000044 0.000000083 0.000000038 14 6 0.000000945 -0.000001545 -0.000001082 15 6 0.000002880 -0.000001192 -0.000001473 16 6 0.000000634 -0.000002350 -0.000001280 17 6 0.000000045 -0.000004041 -0.000001947 18 6 0.000000443 -0.000002194 -0.000001290 19 6 0.000001017 0.000000909 0.000000052 20 6 0.000000593 -0.000001439 -0.000000900 21 6 -0.000000149 -0.000002261 -0.000001073 22 6 0.000000070 -0.000001485 -0.000000744 23 6 0.000000927 0.000000111 -0.000000188 24 6 0.000001627 0.000000925 0.000000005 25 6 0.000001431 0.000000173 -0.000000382 26 6 0.000000276 0.000000598 0.000000331 27 6 0.000001053 0.000002229 0.000000733 28 6 0.000001150 0.000002840 0.000001026 29 6 0.000000638 0.000001838 0.000000750 30 6 -0.000000176 0.000000298 0.000000129 31 6 -0.000000346 -0.000000268 -0.000000045 32 1 -0.000004103 0.000004193 0.000003314 33 1 -0.000003570 0.000001360 0.000001725 34 1 0.000000698 0.000000857 0.000000212 35 1 0.000000292 -0.000002450 -0.000001325 36 1 -0.000000272 -0.000004903 -0.000002355 37 1 -0.000000899 -0.000003457 -0.000001421 38 1 -0.000000580 -0.000002077 -0.000000863 39 1 0.000002339 0.000002164 0.000000334 40 1 0.000002054 0.000000754 -0.000000250 41 1 0.000001499 0.000003027 0.000001030 42 1 0.000000732 0.000002365 0.000000959 43 1 -0.000000728 -0.000000517 -0.000000029 44 1 -0.000002612 -0.000001254 0.000000188 45 1 -0.000002172 -0.000000849 0.000000252 46 1 0.000003440 -0.000000194 -0.000001175 47 1 0.000003494 -0.000002281 -0.000002202 48 1 0.000003118 -0.000000768 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004903 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000062 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -3.91D-11 DEPred=-2.24D-12 R= 1.74D+01 Trust test= 1.74D+01 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-9.48828275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10638 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00829 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90658 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 -0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 -0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 0.00000 -0.00000 -0.00000 2.24516 A45 1.99403 0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 -0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 -0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 -0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 -0.00000 0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 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-0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.035416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963353 7.933972 6.651627 2 9 0 -2.033477 10.791897 2.892951 3 9 0 2.330433 9.570828 -0.073275 4 8 0 1.107541 8.410820 4.416116 5 7 0 1.139993 11.152616 5.064386 6 7 0 2.168768 10.875900 5.890090 7 7 0 2.738514 12.508555 4.434589 8 7 0 -0.478881 7.355810 6.488330 9 7 0 3.707006 4.241703 12.056734 10 6 0 3.100293 11.713521 5.476433 11 6 0 1.500059 12.121408 4.200890 12 6 0 -0.086690 10.387067 5.130336 13 6 0 -0.047045 9.169779 4.171169 14 6 0 -1.327770 8.298330 4.357734 15 6 0 -1.293612 7.068915 3.440049 16 6 0 -1.457886 7.852536 5.790802 17 6 0 -2.195279 7.250112 8.027579 18 6 0 -0.874478 7.014109 7.766718 19 6 0 2.936077 4.714013 11.333934 20 6 0 0.108859 6.431822 8.698280 21 6 0 -0.140712 6.388302 10.075659 22 6 0 0.780881 5.823561 10.943003 23 6 0 1.975855 5.299565 10.436804 24 6 0 2.241278 5.346976 9.064431 25 6 0 1.310560 5.910779 8.204376 26 6 0 0.048639 9.668731 2.734311 27 6 0 1.163738 9.371496 1.952152 28 6 0 1.248237 9.869682 0.660844 29 6 0 0.260977 10.664960 0.101231 30 6 0 -0.856141 10.968332 0.872974 31 6 0 -0.940066 10.468431 2.161400 32 1 0 4.072600 11.757365 5.945509 33 1 0 0.833731 12.504657 3.439982 34 1 0 1.010904 8.011544 5.298134 35 1 0 -2.196964 8.913809 4.110618 36 1 0 -2.752103 7.042065 8.928910 37 1 0 -1.053382 6.815300 10.477741 38 1 0 0.587738 5.792839 12.009300 39 1 0 3.170501 4.941050 8.680823 40 1 0 1.505591 5.945977 7.138826 41 1 0 1.961101 8.762102 2.357476 42 1 0 0.371488 11.034091 -0.911203 43 1 0 -1.661404 11.585887 0.492847 44 1 0 -0.929911 11.037457 4.890393 45 1 0 -0.180534 10.044653 6.162655 46 1 0 -0.400365 6.477142 3.649366 47 1 0 -2.176678 6.447448 3.604242 48 1 0 -1.273991 7.375095 2.391687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812489 0.000000 3 F 8.713654 5.416015 0.000000 4 O 4.668734 4.225584 4.795385 0.000000 5 N 5.451280 3.862145 5.505884 2.817580 0.000000 6 N 5.964356 5.162243 6.106641 3.061931 1.347863 7 N 7.638937 5.300515 5.396074 4.410425 2.188717 8 N 2.556079 5.210586 7.473500 2.814934 4.366247 9 N 9.345679 12.642512 13.320347 9.083930 10.160866 10 C 7.241124 5.820599 5.998590 4.000396 2.080186 11 C 6.592630 3.995520 5.046133 3.737493 1.346785 12 C 4.075193 2.993286 5.795368 2.416992 1.447469 13 C 4.023026 2.865488 4.881449 1.403242 2.477608 14 C 2.840745 2.976825 5.885197 2.438607 3.838771 15 C 3.721639 3.835011 5.633534 2.918725 5.023696 16 C 1.736111 4.167576 7.189665 2.963589 4.262299 17 C 1.717803 6.239778 9.565126 5.029765 5.927403 18 C 2.540270 6.274437 8.847246 4.135908 5.337409 19 C 8.191178 11.527676 12.412891 8.053951 9.164538 20 C 3.985440 7.569789 9.577522 4.821901 6.046018 21 C 4.698978 8.635132 10.919519 6.138334 7.032194 22 C 6.073634 9.869565 11.738889 7.028575 7.942666 23 C 6.757473 10.156287 11.350382 6.832464 7.988727 24 C 6.293040 9.274042 10.067102 5.681490 7.135731 25 C 4.977014 7.951046 9.107997 4.543384 6.112732 26 C 5.237065 2.371049 3.619214 2.352038 2.970222 27 C 6.417509 3.622820 2.345904 2.645218 3.585938 28 C 7.574559 4.074608 1.341414 4.031146 4.587899 29 C 7.795018 3.615845 2.347386 4.941260 5.063930 30 C 6.858609 2.344686 3.605920 4.790696 4.646121 31 C 5.538891 1.354749 4.061480 3.675623 3.636218 32 H 8.038754 6.894520 6.636403 4.725460 3.121262 33 H 6.754530 3.384328 4.815646 4.217501 2.135532 34 H 4.199128 4.773209 5.746700 0.972994 3.152402 35 H 2.829163 2.244249 6.199512 3.356499 4.130038 36 H 2.454820 7.142161 10.642657 6.093903 6.854166 37 H 4.420245 8.619916 11.417841 6.630126 7.275138 38 H 6.774906 10.722368 12.778842 8.048631 8.789996 39 H 7.120350 9.737210 9.938551 5.872209 7.468945 40 H 4.915379 7.350877 8.113834 3.694190 5.616587 41 H 6.586029 4.512588 2.588241 2.256094 3.703531 42 H 8.827700 4.507116 2.584710 5.983615 6.025969 43 H 7.277508 2.555261 4.507296 5.756748 5.379081 44 H 4.107122 2.295197 6.117094 3.357882 2.080394 45 H 3.526776 3.831806 6.739161 2.716422 2.043911 46 H 4.207711 4.675075 5.557535 2.569201 5.122015 47 H 3.480684 4.404620 6.602551 3.911530 5.938934 48 H 4.616641 3.535904 4.887653 3.292830 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445106 6.412508 0.000000 9 N 9.187287 11.286094 7.630625 0.000000 10 C 1.319266 1.359560 5.729230 9.974795 0.000000 11 C 2.202693 1.318435 5.644422 11.343485 2.086656 12 C 2.429665 3.600910 3.344620 10.006629 3.469312 13 C 3.282585 4.356163 2.974256 10.028009 4.252068 14 C 4.606274 5.853765 2.479596 10.053845 5.702873 15 C 5.699466 6.843744 3.168298 10.355992 6.710114 16 C 4.722627 6.413081 1.300666 8.886851 5.981892 17 C 6.063011 8.056247 2.307917 7.753810 7.380614 18 C 5.262747 7.371956 1.381134 6.861521 6.567244 19 C 8.257908 10.411286 6.490062 1.157518 9.128549 20 C 5.646148 7.875331 2.466389 5.387253 6.872069 21 C 6.556769 8.807333 3.730866 4.830888 7.746932 22 C 7.279031 9.533149 4.876362 3.507831 8.363892 23 C 7.197593 9.411577 5.083731 2.596176 8.185871 24 C 6.375790 8.542301 4.250997 3.510536 7.358297 25 C 5.544806 7.731818 2.869674 4.834194 6.657075 26 C 3.988878 4.265088 4.440781 11.390516 4.583994 27 C 4.333667 4.299250 5.228585 11.614024 4.653588 28 C 5.404152 4.840013 6.577391 12.945500 5.479028 29 C 6.098774 5.321186 7.231383 14.002407 6.168792 30 C 5.859186 5.289511 6.687665 13.825568 6.115596 31 C 4.871756 4.781364 5.350086 12.581139 5.372541 32 H 2.098720 2.151035 6.354865 9.693601 1.080432 33 H 3.230820 2.148826 6.125847 12.279272 3.148068 34 H 3.145727 4.894227 2.016435 8.195080 4.254642 35 H 5.106460 6.114417 3.321549 10.946515 6.145305 36 H 6.938854 8.957026 3.349986 7.703596 8.245766 37 H 6.922230 9.127504 4.066646 5.637191 8.139943 38 H 8.110604 10.349054 5.836237 3.483978 9.167648 39 H 6.634313 8.688168 4.894495 3.489082 7.492624 40 H 5.128673 7.204195 2.519703 5.651248 6.210571 41 H 4.121969 4.353698 4.999512 10.842407 4.442582 42 H 7.036534 6.029456 8.306983 15.014313 6.979247 43 H 6.656164 5.978957 7.432209 14.713271 6.893923 44 H 3.259955 3.978597 4.038732 10.910532 4.128324 45 H 2.506887 4.192597 2.724876 9.139330 3.744309 46 H 5.565102 6.844492 2.972867 9.620370 6.558388 47 H 6.612048 7.847650 3.467794 10.532220 7.686550 48 H 6.028851 6.828327 4.173135 11.315547 6.889990 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332645 1.550278 0.000000 14 C 4.757850 2.549513 1.560284 0.000000 15 C 5.823329 3.914571 2.549921 1.534528 0.000000 16 C 5.431439 2.956390 2.519685 1.506435 2.483363 17 C 7.213085 4.762421 4.813723 3.913962 4.678811 18 C 6.666187 4.352926 4.273117 3.670949 4.347268 19 C 10.383254 8.933380 8.947517 8.927210 9.260089 20 C 7.384670 5.330331 5.292962 4.938431 5.479216 21 C 8.370994 6.359973 6.527510 6.144264 6.769323 22 C 9.253982 7.440791 7.598709 7.344158 7.883448 23 C 9.254758 7.635141 7.637333 7.540665 7.923042 24 C 8.372357 6.804341 6.617723 6.603150 6.862521 25 C 7.391598 5.607066 5.360124 5.240023 5.551738 26 C 3.205167 2.505046 1.524031 2.531403 3.009775 27 C 3.568185 3.563118 2.535887 3.625759 3.681615 28 C 4.203047 4.693194 3.806573 4.771997 4.693535 29 C 4.523690 5.048762 4.346820 5.122780 5.147426 30 C 4.237485 4.365209 3.842853 4.415302 4.688998 31 C 3.584140 3.090219 2.554047 3.111838 3.649198 32 H 3.129567 4.454426 5.178354 6.606810 7.553484 33 H 1.081597 2.861583 3.525878 4.817421 5.837198 34 H 4.281845 2.622209 1.931531 2.536926 3.106738 35 H 4.895387 2.768316 2.165950 1.093334 2.160867 36 H 8.138475 5.720370 5.872019 4.950008 5.679394 37 H 8.606608 6.502827 6.806551 6.303107 7.046357 38 H 10.092293 8.299514 8.558210 8.276057 8.865659 39 H 8.626571 7.271475 6.969342 7.084834 7.205680 40 H 6.838672 5.127638 4.648716 4.614756 4.772575 41 H 3.859491 3.810867 2.736482 3.877214 3.825180 42 H 5.346907 6.093337 5.429672 6.175238 6.117889 43 H 4.902164 5.042142 4.687621 5.084948 5.405951 44 H 2.748657 1.091605 2.187454 2.818658 4.240885 45 H 3.314488 1.091668 2.179275 2.761075 4.184082 46 H 5.981097 4.192753 2.765394 2.163005 1.091741 47 H 6.787355 4.713556 3.502546 2.171211 1.092239 48 H 5.787577 4.240502 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610188 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229739 0.000000 21 C 4.715816 3.026316 2.502250 3.721979 1.400483 22 C 5.972771 4.403666 3.774441 2.455359 2.420821 23 C 6.316136 5.196860 4.265375 1.438658 2.791083 24 C 5.538799 4.937613 3.764482 2.456426 2.420365 25 C 4.154522 3.757123 2.486619 3.724068 1.399826 26 C 3.861388 6.237273 5.764051 10.336345 6.786025 27 C 4.890336 7.259069 6.597028 10.623143 7.434023 28 C 6.140720 8.543345 7.946927 11.972659 8.815750 29 C 6.575367 8.973371 8.566077 12.990133 9.583938 30 C 5.852804 8.173544 7.947321 12.764368 9.096514 31 C 4.503733 6.807731 6.584545 11.501008 7.754048 32 H 6.771846 7.996039 7.091464 8.940671 7.186821 33 H 5.693865 7.604683 7.196162 11.288422 8.065635 34 H 2.522484 4.278932 3.262429 7.142190 3.856190 35 H 2.120273 4.255641 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208381 6.599951 2.934398 37 H 4.817352 2.737934 2.724184 4.589582 2.159709 38 H 6.862700 5.071778 4.650708 2.671082 3.405947 39 H 6.184734 5.877932 4.636272 2.673106 3.405342 40 H 3.772841 4.023318 2.683260 4.600321 2.149140 41 H 4.929960 7.191083 6.352628 9.895170 7.004770 42 H 7.641058 10.040349 9.644635 14.016557 10.657956 43 H 6.484417 8.709544 8.627259 13.634098 9.850246 44 H 3.351599 5.078098 4.946074 9.820948 6.065553 45 H 2.564231 3.917473 3.498395 8.054260 4.423312 46 H 2.756049 4.794575 4.179199 8.561136 5.074732 47 H 2.696660 4.495612 4.398071 9.428318 5.583292 48 H 3.437404 5.712064 5.401932 10.235712 6.524964 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407411 1.399561 0.000000 24 C 2.789412 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043162 9.094182 9.062680 7.972180 6.755461 27 C 8.751709 9.673150 9.446136 8.242716 7.147617 28 C 10.133505 11.059489 10.815950 9.594856 8.519487 29 C 10.860036 11.885011 11.770826 10.608558 9.453297 30 C 10.304267 11.426023 11.472661 10.406422 9.166400 31 C 8.939906 10.082313 10.183422 9.165265 7.896523 32 H 7.977278 8.427359 8.140715 7.360333 6.849373 33 H 9.076979 10.046649 10.108082 9.211298 8.148991 34 H 5.175507 6.058442 5.889982 4.774802 3.598506 35 H 6.796181 8.068376 8.396179 7.547222 6.170881 36 H 2.926056 4.245386 5.259623 5.274992 4.279017 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084083 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344033 9.150914 8.790047 7.531589 6.537545 42 H 11.939716 12.955285 12.815461 11.634116 10.498760 43 H 11.007165 12.180925 12.313805 11.297212 10.025323 44 H 7.008885 8.169799 8.492912 7.736964 6.502694 45 H 5.355565 6.449315 6.740491 6.029398 4.845709 46 H 6.432150 7.417524 7.287142 6.130129 4.898586 47 H 6.784386 7.936864 8.077442 7.109363 5.797419 48 H 7.829527 8.930552 8.921504 7.809987 6.527746 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720080 2.392786 1.384552 32 H 5.555758 5.486415 6.282360 7.062393 7.116577 33 H 3.026024 3.484142 3.852080 3.854841 3.435912 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062167 36 H 7.288113 8.332780 9.610362 10.006595 9.160150 37 H 8.325697 9.172537 10.535567 11.145376 10.466046 38 H 10.066707 10.690406 12.076603 12.870371 12.364799 39 H 8.213282 8.302468 9.607631 10.716244 10.653848 40 H 5.948223 6.225161 7.577990 8.564205 8.370347 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734897 3.973921 4.898684 4.949045 4.018690 45 H 3.456499 4.470855 5.686996 6.109058 5.412056 46 H 3.350398 3.701923 4.812325 5.528513 5.299704 47 H 4.010670 4.736860 5.666156 6.000055 5.444449 48 H 2.669739 3.181404 3.947204 4.292497 3.923320 31 32 33 34 35 31 C 0.000000 32 H 6.411525 0.000000 33 H 2.987867 4.162497 0.000000 34 H 4.436404 4.881009 4.865407 0.000000 35 H 2.792148 7.124610 4.746478 3.537611 0.000000 36 H 7.798888 8.815401 8.533842 5.318143 5.198803 37 H 9.084038 8.440428 9.244460 5.702684 6.800866 38 H 11.008019 9.191811 10.887710 7.081064 8.937796 39 H 9.484281 7.399857 9.493949 5.053155 8.091926 40 H 7.156018 6.464191 7.559704 2.810592 5.629119 41 H 3.371464 5.128744 4.055799 3.180202 4.515088 42 H 3.388367 7.825334 4.616172 6.935453 6.025879 43 H 2.133801 7.914526 3.969313 6.558044 4.529359 44 H 2.787704 5.163008 2.714185 3.617895 2.592943 45 H 4.094695 4.590172 3.807008 2.510070 3.091222 46 H 4.293682 7.291120 6.156116 2.657914 3.062330 47 H 4.447393 8.528201 6.766042 3.933998 2.517889 48 H 3.119818 7.773028 5.643919 3.751432 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309968 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289121 4.958116 4.298251 0.000000 40 H 4.746975 4.295629 4.958571 2.481846 0.000000 41 H 8.267803 8.877830 10.191190 7.486509 5.567706 42 H 11.068916 12.228511 13.944779 11.703272 9.590519 43 H 9.643812 11.082703 13.086128 11.599316 9.274021 44 H 5.966001 7.004307 8.971517 8.267220 6.075384 45 H 4.825004 5.459903 7.269898 6.604344 4.538179 46 H 5.807185 6.867860 8.445894 6.358162 4.011376 47 H 5.388578 6.974389 8.872176 7.525505 5.128729 48 H 6.710515 8.108410 9.923106 8.076590 5.683641 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466638 5.945768 4.491577 0.000000 45 H 4.550926 7.164020 6.059299 1.779292 0.000000 46 H 3.530798 6.493098 6.136212 4.755737 4.369448 47 H 4.902373 6.922404 6.029083 4.927148 4.844579 48 H 3.520053 5.196627 4.635349 4.446888 4.747882 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215720196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000049 -0.000013 0.000011 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2365 54. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000172 -0.000004410 -0.000002213 2 9 -0.000001073 -0.000001843 -0.000000571 3 9 0.000001976 0.000004362 0.000001512 4 8 0.000000789 0.000001238 0.000000577 5 7 -0.000002977 0.000001304 0.000001314 6 7 -0.000003012 0.000002219 0.000002040 7 7 -0.000004209 0.000003071 0.000002772 8 7 0.000000760 -0.000001376 -0.000001124 9 7 0.000001115 0.000001567 0.000000291 10 6 -0.000003534 0.000003146 0.000002828 11 6 -0.000003626 0.000001665 0.000002063 12 6 -0.000001815 -0.000000484 0.000000274 13 6 -0.000000283 0.000000113 -0.000000044 14 6 0.000001000 -0.000001544 -0.000000927 15 6 0.000002865 -0.000001128 -0.000001406 16 6 0.000000483 -0.000002115 -0.000001251 17 6 -0.000000057 -0.000003734 -0.000001862 18 6 0.000000500 -0.000002364 -0.000001205 19 6 0.000001246 0.000000883 0.000000287 20 6 0.000000597 -0.000001447 -0.000000881 21 6 -0.000000124 -0.000002256 -0.000001075 22 6 -0.000000012 -0.000001473 -0.000000833 23 6 0.000000909 0.000000091 -0.000000282 24 6 0.000001571 0.000000975 -0.000000008 25 6 0.000001517 0.000000128 -0.000000338 26 6 0.000000155 0.000000646 0.000000075 27 6 0.000001011 0.000002216 0.000000886 28 6 0.000001222 0.000002784 0.000001041 29 6 0.000000615 0.000001915 0.000000647 30 6 -0.000000311 0.000000224 0.000000395 31 6 -0.000000460 -0.000000317 -0.000000024 32 1 -0.000003994 0.000004234 0.000003380 33 1 -0.000003423 0.000001346 0.000001765 34 1 0.000000666 0.000000866 0.000000209 35 1 0.000000359 -0.000002470 -0.000001350 36 1 -0.000000295 -0.000004878 -0.000002284 37 1 -0.000000922 -0.000003449 -0.000001420 38 1 -0.000000577 -0.000002099 -0.000000832 39 1 0.000002328 0.000002162 0.000000350 40 1 0.000002051 0.000000778 -0.000000307 41 1 0.000001523 0.000003077 0.000001011 42 1 0.000000745 0.000002364 0.000000908 43 1 -0.000000716 -0.000000553 -0.000000045 44 1 -0.000002692 -0.000001257 0.000000118 45 1 -0.000002176 -0.000000909 0.000000287 46 1 0.000003444 -0.000000203 -0.000001179 47 1 0.000003514 -0.000002283 -0.000002218 48 1 0.000003154 -0.000000781 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004878 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000068 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 1.46D-11 DEPred=-3.04D-11 R=-4.79D-01 Trust test=-4.79D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-6.99338558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616928D-03 Quartic linear search produced a step of -0.69216. Iteration 1 RMS(Cart)= 0.00002097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 0.00000 -0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 -0.00000 0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 -0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 -0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 -0.00000 -0.00000 -0.00000 1.95550 A9 2.00829 -0.00000 -0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 -0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 -0.00000 0.00000 1.90657 A17 1.85650 -0.00000 -0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 -0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.684900D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963340 7.934015 6.651642 2 9 0 -2.033486 10.791887 2.892937 3 9 0 2.330434 9.570823 -0.073275 4 8 0 1.107544 8.410840 4.416124 5 7 0 1.139980 11.152629 5.064391 6 7 0 2.168737 10.875925 5.890120 7 7 0 2.738519 12.508548 4.434597 8 7 0 -0.478880 7.355807 6.488328 9 7 0 3.707002 4.241665 12.056715 10 6 0 3.100275 11.713533 5.476464 11 6 0 1.500066 12.121401 4.200882 12 6 0 -0.086704 10.387081 5.130329 13 6 0 -0.047048 9.169788 4.171169 14 6 0 -1.327767 8.298330 4.357735 15 6 0 -1.293593 7.068908 3.440058 16 6 0 -1.457882 7.852545 5.790805 17 6 0 -2.195267 7.250152 8.027593 18 6 0 -0.874472 7.014122 7.766722 19 6 0 2.936075 4.713984 11.333919 20 6 0 0.108862 6.431824 8.698280 21 6 0 -0.140706 6.388299 10.075658 22 6 0 0.780886 5.823548 10.942998 23 6 0 1.975855 5.299547 10.436795 24 6 0 2.241275 5.346962 9.064421 25 6 0 1.310559 5.910775 8.204370 26 6 0 0.048636 9.668731 2.734307 27 6 0 1.163738 9.371498 1.952152 28 6 0 1.248237 9.869676 0.660841 29 6 0 0.260974 10.664946 0.101221 30 6 0 -0.856148 10.968317 0.872962 31 6 0 -0.940072 10.468423 2.161390 32 1 0 4.072573 11.757382 5.945558 33 1 0 0.833755 12.504639 3.439954 34 1 0 1.010900 8.011556 5.298139 35 1 0 -2.196965 8.913800 4.110610 36 1 0 -2.752087 7.042124 8.928931 37 1 0 -1.053373 6.815301 10.477745 38 1 0 0.587744 5.792822 12.009295 39 1 0 3.170494 4.941032 8.680809 40 1 0 1.505588 5.945977 7.138820 41 1 0 1.961103 8.762110 2.357480 42 1 0 0.371484 11.034072 -0.911214 43 1 0 -1.661413 11.585866 0.492829 44 1 0 -0.929924 11.037469 4.890374 45 1 0 -0.180559 10.044670 6.162649 46 1 0 -0.400344 6.477143 3.649386 47 1 0 -2.176657 6.447437 3.604250 48 1 0 -1.273966 7.375080 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812476 0.000000 3 F 8.713650 5.416014 0.000000 4 O 4.668725 4.225583 4.795386 0.000000 5 N 5.451246 3.862154 5.505897 2.817572 0.000000 6 N 5.964308 5.162252 6.106677 3.061934 1.347864 7 N 7.638903 5.300535 5.396079 4.410400 2.188717 8 N 2.556078 5.210593 7.473498 2.814936 4.366253 9 N 9.345680 12.642525 13.320342 9.083933 10.160887 10 C 7.241080 5.820614 5.998621 4.000385 2.080186 11 C 6.592604 3.995537 5.046125 3.737468 1.346784 12 C 4.075164 2.993284 5.795371 2.416991 1.447469 13 C 4.023014 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976827 5.885195 2.438607 3.838770 15 C 3.721657 3.835017 5.633531 2.918723 5.023695 16 C 1.736111 4.167576 7.189663 2.963588 4.262291 17 C 1.717803 6.239772 9.565121 5.029757 5.927374 18 C 2.540270 6.274440 8.847242 4.135905 5.337401 19 C 8.191179 11.527689 12.412887 8.053953 9.164557 20 C 3.985440 7.569796 9.577519 4.821900 6.046020 21 C 4.698978 8.635143 10.919516 6.138332 7.032197 22 C 6.073634 9.869578 11.738886 7.028575 7.942675 23 C 6.757474 10.156299 11.350378 6.832465 7.988741 24 C 6.293041 9.274050 10.067097 5.681492 7.135745 25 C 4.977015 7.951051 9.107991 4.543385 6.112741 26 C 5.237056 2.371049 3.619214 2.352039 2.970231 27 C 6.417503 3.622820 2.345904 2.645219 3.585948 28 C 7.574553 4.074608 1.341414 4.031147 4.587912 29 C 7.795011 3.615845 2.347386 4.941261 5.063945 30 C 6.858600 2.344686 3.605920 4.790697 4.646135 31 C 5.538881 1.354749 4.061480 3.675623 3.636230 32 H 8.038704 6.894536 6.636447 4.725453 3.121263 33 H 6.754515 3.384349 4.815610 4.217471 2.135532 34 H 4.199115 4.773209 5.746700 0.972994 3.152402 35 H 2.829161 2.244251 6.199509 3.356499 4.130043 36 H 2.454820 7.142152 10.642652 6.093895 6.854131 37 H 4.420244 8.619929 11.417840 6.630125 7.275137 38 H 6.774906 10.722382 12.778840 8.048630 8.790005 39 H 7.120350 9.737216 9.938544 5.872212 7.468963 40 H 4.915379 7.350878 8.113827 3.694192 5.616596 41 H 6.586024 4.512588 2.588241 2.256096 3.703537 42 H 8.827695 4.507116 2.584710 5.983616 6.025984 43 H 7.277500 2.555261 4.507296 5.756749 5.379096 44 H 4.107101 2.295194 6.117090 3.357882 2.080395 45 H 3.526733 3.831799 6.739166 2.716424 2.043910 46 H 4.207726 4.675081 5.557537 2.569202 5.122012 47 H 3.480715 4.404623 6.602545 3.911530 5.938932 48 H 4.616659 3.535913 4.887644 3.292826 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445106 6.412504 0.000000 9 N 9.187305 11.286098 7.630624 0.000000 10 C 1.319266 1.359559 5.729223 9.974801 0.000000 11 C 2.202693 1.318435 5.644424 11.343497 2.086656 12 C 2.429664 3.600910 3.344635 10.006657 3.469312 13 C 3.282591 4.356156 2.974262 10.028018 4.252068 14 C 4.606272 5.853761 2.479594 10.053842 5.702870 15 C 5.699466 6.843735 3.168283 10.355966 6.710109 16 C 4.722612 6.413068 1.300666 8.886851 5.981876 17 C 6.062966 8.056214 2.307917 7.753812 7.380569 18 C 5.262726 7.371938 1.381134 6.861521 6.567219 19 C 8.257922 10.411287 6.490061 1.157518 9.128551 20 C 5.646139 7.875319 2.466388 5.387253 6.872052 21 C 6.556756 8.807324 3.730868 4.830888 7.746914 22 C 7.279026 9.533144 4.876363 3.507831 8.363880 23 C 7.197600 9.411574 5.083731 2.596176 8.185868 24 C 6.375804 8.542297 4.250995 3.510536 7.358298 25 C 5.544812 7.731809 2.869671 4.834194 6.657069 26 C 3.988897 4.265092 4.440784 11.390522 4.584009 27 C 4.333696 4.299250 5.228585 11.614025 4.653610 28 C 5.404184 4.840022 6.577391 12.945500 5.479058 29 C 6.098805 5.321206 7.231384 14.002410 6.168825 30 C 5.859210 5.289535 6.687668 13.825575 6.115624 31 C 4.871774 4.781382 5.350091 12.581148 5.372562 32 H 2.098720 2.151035 6.354855 9.693601 1.080432 33 H 3.230820 2.148826 6.125853 12.279286 3.148068 34 H 3.145733 4.894211 2.016433 8.195084 4.254635 35 H 5.106461 6.114424 3.321551 10.946518 6.145308 36 H 6.938798 8.956985 3.349986 7.703599 8.245710 37 H 6.922208 9.127494 4.066650 5.637191 8.139919 38 H 8.110597 10.349051 5.836239 3.483978 9.167634 39 H 6.634337 8.688166 4.894491 3.489082 7.492632 40 H 5.128684 7.204184 2.519697 5.651248 6.210568 41 H 4.121998 4.353686 4.999511 10.842405 4.442597 42 H 7.036566 6.029479 8.306983 15.014315 6.979283 43 H 6.656186 5.978986 7.432213 14.713281 6.893953 44 H 3.259953 3.978602 4.038754 10.910568 4.128325 45 H 2.506881 4.192597 2.724894 9.139367 3.744306 46 H 5.565101 6.844477 2.972845 9.620334 6.558379 47 H 6.612046 7.847642 3.467778 10.532191 7.686544 48 H 6.028855 6.828321 4.173121 11.315518 6.889990 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332636 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823321 3.914571 2.549920 1.534528 0.000000 16 C 5.431431 2.956388 2.519684 1.506435 2.483362 17 C 7.213062 4.762404 4.813715 3.913962 4.678818 18 C 6.666179 4.352929 4.273117 3.670948 4.347261 19 C 10.383264 8.933407 8.947525 8.927207 9.260064 20 C 7.384668 5.330345 5.292966 4.938429 5.479201 21 C 8.370997 6.359989 6.527515 6.144264 6.769311 22 C 9.253989 7.440811 7.598715 7.344158 7.883431 23 C 9.254765 7.635164 7.637341 7.540662 7.923020 24 C 8.372361 6.804364 6.617729 6.603145 6.862496 25 C 7.391597 5.607084 5.360129 5.240018 5.551716 26 C 3.205164 2.505047 1.524031 2.531403 3.009775 27 C 3.568175 3.563120 2.535887 3.625757 3.681611 28 C 4.203043 4.693196 3.806574 4.771996 4.693533 29 C 4.523696 5.048763 4.346820 5.122780 5.147427 30 C 4.237499 4.365209 3.842853 4.415303 4.689001 31 C 3.584151 3.090219 2.554047 3.111839 3.649202 32 H 3.129567 4.454426 5.178356 6.606806 7.553479 33 H 1.081597 2.861585 3.525865 4.817420 5.837190 34 H 4.281831 2.622215 1.931532 2.536920 3.106725 35 H 4.895395 2.768317 2.165950 1.093334 2.160867 36 H 8.138446 5.720348 5.872009 4.950008 5.679405 37 H 8.606611 6.502839 6.806556 6.303110 7.046351 38 H 10.092302 8.299535 8.558218 8.276058 8.865644 39 H 8.626574 7.271499 6.969349 7.084827 7.205651 40 H 6.838667 5.127654 4.648719 4.614748 4.772549 41 H 3.859471 3.810870 2.736483 3.877212 3.825174 42 H 5.346915 6.093338 5.429672 6.175237 6.117890 43 H 4.902184 5.042142 4.687620 5.084949 5.405956 44 H 2.748665 1.091605 2.187455 2.818664 4.240890 45 H 3.314490 1.091668 2.179275 2.761069 4.184077 46 H 5.981083 4.192752 2.765395 2.163005 1.091741 47 H 6.787350 4.713555 3.502545 2.171211 1.092239 48 H 5.787570 4.240501 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721979 1.400483 22 C 5.972772 4.403665 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791083 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861387 6.237267 5.764050 10.336351 6.786027 27 C 4.890334 7.259064 6.597025 10.623143 7.434022 28 C 6.140719 8.543340 7.946925 11.972658 8.815748 29 C 6.575365 8.973367 8.566076 12.990135 9.583938 30 C 5.852803 8.173539 7.947322 12.764375 9.096517 31 C 4.503732 6.807725 6.584546 11.501016 7.754052 32 H 6.771826 7.995986 7.091432 8.940667 7.186797 33 H 5.693864 7.604672 7.196161 11.288434 8.065640 34 H 2.522477 4.278921 3.262423 7.142193 3.856188 35 H 2.120273 4.255641 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737930 2.724185 4.589581 2.159709 38 H 6.862701 5.071776 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772837 4.023321 2.683260 4.600321 2.149140 41 H 4.929958 7.191078 6.352625 9.895168 7.004767 42 H 7.641057 10.040345 9.644634 14.016559 10.657956 43 H 6.484416 8.709539 8.627261 13.634107 9.850251 44 H 3.351605 5.078091 4.946086 9.820982 6.065574 45 H 2.564222 3.917447 3.498397 8.054294 4.423330 46 H 2.756046 4.794579 4.179186 8.561102 5.074708 47 H 2.696662 4.495627 4.398066 9.428291 5.583276 48 H 3.437404 5.712071 5.401925 10.235685 6.524949 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407411 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043166 9.094187 9.062685 7.972183 6.755463 27 C 8.751709 9.673151 9.446136 8.242715 7.147615 28 C 10.133505 11.059490 10.815950 9.594854 8.519484 29 C 10.860039 11.885015 11.770829 10.608558 9.453296 30 C 10.304273 11.426030 11.472667 10.406424 9.166401 31 C 8.939913 10.082322 10.183430 9.165270 7.896525 32 H 7.977249 8.427337 8.140705 7.360329 6.849363 33 H 9.076991 10.046663 10.108092 9.211302 8.148991 34 H 5.175505 6.058443 5.889985 4.774806 3.598508 35 H 6.796187 8.068381 8.396181 7.547221 6.170879 36 H 2.926053 4.245385 5.259626 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344031 9.150911 8.790044 7.531586 6.537541 42 H 11.939720 12.955289 12.815463 11.634115 10.498757 43 H 11.007173 12.180934 12.313812 11.297215 10.025325 44 H 7.008910 8.169829 8.492943 7.736992 6.502717 45 H 5.355584 6.449340 6.740522 6.029430 4.845735 46 H 6.432129 7.417497 7.287109 6.130095 4.898555 47 H 6.784373 7.936846 8.077417 7.109334 5.797394 48 H 7.829515 8.930535 8.921480 7.809959 6.527722 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555777 5.486443 6.282398 7.062433 7.116610 33 H 3.026008 3.484110 3.852050 3.854826 3.435914 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739864 4.020293 4.968301 5.018284 4.062167 36 H 7.288105 8.332773 9.610356 10.006589 9.160143 37 H 8.325703 9.172539 10.535569 11.145381 10.466055 38 H 10.066713 10.690408 12.076605 12.870377 12.364809 39 H 8.213284 8.302465 9.607627 10.716242 10.653849 40 H 5.948222 6.225157 7.577984 8.564200 8.370345 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734894 3.973919 4.898680 4.949040 4.018685 45 H 3.456499 4.470859 5.687000 6.109059 5.412055 46 H 3.350402 3.701925 4.812328 5.528518 5.299711 47 H 4.010669 4.736855 5.666151 6.000053 5.444450 48 H 2.669737 3.181396 3.947198 4.292497 3.923324 31 32 33 34 35 31 C 0.000000 32 H 6.411548 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436404 4.881004 4.865390 0.000000 35 H 2.792148 7.124611 4.746490 3.537607 0.000000 36 H 7.798880 8.815336 8.533827 5.318132 5.198802 37 H 9.084047 8.440391 9.244475 5.702681 6.800876 38 H 11.008029 9.191785 10.887728 7.081064 8.937804 39 H 9.484284 7.399864 9.493949 5.053160 8.091923 40 H 7.156017 6.464187 7.559697 2.810594 5.629114 41 H 3.371464 5.128767 4.055760 3.180202 4.515086 42 H 3.388367 7.825378 4.616159 6.935453 6.025877 43 H 2.133801 7.914560 3.969327 6.558044 4.529359 44 H 2.787700 5.163009 2.714198 3.617902 2.592951 45 H 4.094692 4.590168 3.807013 2.510081 3.091217 46 H 4.293688 7.291112 6.156100 2.657897 3.062331 47 H 4.447394 8.528194 6.766038 3.933986 2.517887 48 H 3.119823 7.773029 5.643909 3.751417 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309958 0.000000 38 H 4.712099 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877828 10.191188 7.486505 5.567702 42 H 11.068911 12.228517 13.944785 11.703269 9.590513 43 H 9.643805 11.082714 13.086140 11.599317 9.274019 44 H 5.965987 7.004332 8.971548 8.267247 6.075403 45 H 4.824972 5.459916 7.269923 6.604379 4.538203 46 H 5.807192 6.867844 8.445868 6.358124 4.011341 47 H 5.388598 6.974383 8.872160 7.525472 5.128701 48 H 6.710525 8.108405 9.923091 8.076557 5.683613 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945763 4.491572 0.000000 45 H 4.550932 7.164021 6.059296 1.779292 0.000000 46 H 3.530797 6.493104 6.136220 4.755742 4.369444 47 H 4.902367 6.922403 6.029085 4.927154 4.844573 48 H 3.520042 5.196627 4.635355 4.446892 4.747877 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367501 0.0722977 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218282425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000035 0.000018 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000040 0.000009 -0.000006 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3305 1982. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2414 612. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000043 -0.000004348 -0.000002157 2 9 -0.000001143 -0.000001864 -0.000000562 3 9 0.000001952 0.000004364 0.000001544 4 8 0.000000725 0.000001235 0.000000383 5 7 -0.000002789 0.000001124 0.000001366 6 7 -0.000003053 0.000001969 0.000001862 7 7 -0.000004195 0.000003181 0.000002776 8 7 0.000000798 -0.000001222 -0.000000900 9 7 0.000001202 0.000001562 0.000000370 10 6 -0.000003742 0.000003231 0.000002823 11 6 -0.000003504 0.000001834 0.000002047 12 6 -0.000001897 -0.000000313 0.000000436 13 6 -0.000000041 -0.000000044 -0.000000000 14 6 0.000000862 -0.000001563 -0.000001056 15 6 0.000002788 -0.000001165 -0.000001460 16 6 0.000000512 -0.000002252 -0.000001305 17 6 -0.000000023 -0.000003901 -0.000001956 18 6 0.000000466 -0.000002293 -0.000001185 19 6 0.000001148 0.000000884 0.000000209 20 6 0.000000583 -0.000001435 -0.000000905 21 6 -0.000000146 -0.000002240 -0.000001055 22 6 -0.000000059 -0.000001441 -0.000000748 23 6 0.000000927 0.000000101 -0.000000288 24 6 0.000001634 0.000000942 -0.000000057 25 6 0.000001477 0.000000149 -0.000000376 26 6 0.000000242 0.000000682 0.000000251 27 6 0.000001036 0.000002244 0.000000813 28 6 0.000001259 0.000002791 0.000001004 29 6 0.000000560 0.000001883 0.000000713 30 6 -0.000000251 0.000000261 0.000000256 31 6 -0.000000427 -0.000000283 -0.000000027 32 1 -0.000004046 0.000004220 0.000003351 33 1 -0.000003476 0.000001312 0.000001761 34 1 0.000000720 0.000000895 0.000000258 35 1 0.000000373 -0.000002443 -0.000001319 36 1 -0.000000273 -0.000004898 -0.000002327 37 1 -0.000000895 -0.000003472 -0.000001421 38 1 -0.000000579 -0.000002103 -0.000000828 39 1 0.000002351 0.000002161 0.000000339 40 1 0.000002056 0.000000766 -0.000000274 41 1 0.000001524 0.000003040 0.000001033 42 1 0.000000744 0.000002363 0.000000928 43 1 -0.000000710 -0.000000541 -0.000000035 44 1 -0.000002684 -0.000001286 0.000000148 45 1 -0.000002185 -0.000000839 0.000000307 46 1 0.000003469 -0.000000212 -0.000001175 47 1 0.000003537 -0.000002263 -0.000002211 48 1 0.000003129 -0.000000775 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004898 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000027 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= -2.46D-11 DEPred=-1.68D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.31426075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85649 -0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 0.00000 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0.02451 D103 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000012 0.000004 NO Predicted change in Energy=-5.424101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963349 7.933990 6.651636 2 9 0 -2.033482 10.791892 2.892941 3 9 0 2.330434 9.570818 -0.073274 4 8 0 1.107541 8.410833 4.416124 5 7 0 1.139988 11.152625 5.064388 6 7 0 2.168749 10.875916 5.890111 7 7 0 2.738524 12.508546 4.434593 8 7 0 -0.478881 7.355814 6.488331 9 7 0 3.707008 4.241682 12.056719 10 6 0 3.100285 11.713526 5.476454 11 6 0 1.500070 12.121401 4.200882 12 6 0 -0.086698 10.387079 5.130330 13 6 0 -0.047048 9.169786 4.171170 14 6 0 -1.327771 8.298335 4.357737 15 6 0 -1.293608 7.068916 3.440056 16 6 0 -1.457886 7.852544 5.790806 17 6 0 -2.195274 7.250129 8.027587 18 6 0 -0.874476 7.014117 7.766721 19 6 0 2.936079 4.713998 11.333922 20 6 0 0.108861 6.431824 8.698280 21 6 0 -0.140712 6.388290 10.075658 22 6 0 0.780881 5.823544 10.942998 23 6 0 1.975858 5.299556 10.436797 24 6 0 2.241283 5.346981 9.064425 25 6 0 1.310564 5.910789 8.204373 26 6 0 0.048637 9.668731 2.734309 27 6 0 1.163738 9.371494 1.952153 28 6 0 1.248237 9.869673 0.660843 29 6 0 0.260976 10.664946 0.101224 30 6 0 -0.856144 10.968319 0.872965 31 6 0 -0.940069 10.468425 2.161392 32 1 0 4.072585 11.757371 5.945544 33 1 0 0.833756 12.504643 3.439960 34 1 0 1.010900 8.011556 5.298141 35 1 0 -2.196966 8.913810 4.110618 36 1 0 -2.752097 7.042087 8.928920 37 1 0 -1.053385 6.815282 10.477743 38 1 0 0.587736 5.792811 12.009295 39 1 0 3.170507 4.941061 8.680815 40 1 0 1.505597 5.945998 7.138823 41 1 0 1.961101 8.762105 2.357481 42 1 0 0.371486 11.034072 -0.911211 43 1 0 -1.661409 11.585870 0.492833 44 1 0 -0.929917 11.037469 4.890378 45 1 0 -0.180551 10.044669 6.162651 46 1 0 -0.400360 6.477146 3.649377 47 1 0 -2.176673 6.447449 3.604250 48 1 0 -1.273985 7.375092 2.391693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812488 0.000000 3 F 8.713653 5.416015 0.000000 4 O 4.668730 4.225583 4.795386 0.000000 5 N 5.451269 3.862153 5.505892 2.817574 0.000000 6 N 5.964334 5.162251 6.106667 3.061933 1.347863 7 N 7.638926 5.300532 5.396077 4.410408 2.188717 8 N 2.556078 5.210590 7.473497 2.814932 4.366248 9 N 9.345680 12.642520 13.320337 9.083928 10.160877 10 C 7.241105 5.820611 5.998612 4.000389 2.080186 11 C 6.592625 3.995535 5.046126 3.737475 1.346784 12 C 4.075185 2.993285 5.795369 2.416991 1.447469 13 C 4.023023 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976824 5.885196 2.438608 3.838771 15 C 3.721644 3.835009 5.633531 2.918726 5.023696 16 C 1.736111 4.167577 7.189663 2.963587 4.262295 17 C 1.717803 6.239780 9.565123 5.029760 5.927393 18 C 2.540270 6.274441 8.847242 4.135905 5.337407 19 C 8.191179 11.527684 12.412882 8.053948 9.164547 20 C 3.985440 7.569794 9.577517 4.821898 6.046019 21 C 4.698978 8.635144 10.919517 6.138333 7.032204 22 C 6.073635 9.869577 11.738885 7.028575 7.942677 23 C 6.757474 10.156295 11.350374 6.832461 7.988734 24 C 6.293041 9.274043 10.067089 5.681484 7.135730 25 C 4.977014 7.951045 9.107985 4.543376 6.112728 26 C 5.237063 2.371049 3.619214 2.352039 2.970229 27 C 6.417507 3.622820 2.345904 2.645218 3.585944 28 C 7.574558 4.074608 1.341414 4.031147 4.587907 29 C 7.795017 3.615845 2.347386 4.941261 5.063941 30 C 6.858608 2.344686 3.605920 4.790696 4.646132 31 C 5.538890 1.354749 4.061480 3.675623 3.636228 32 H 8.038730 6.894533 6.636435 4.725456 3.121263 33 H 6.754534 3.384346 4.815619 4.217480 2.135532 34 H 4.199121 4.773208 5.746701 0.972994 3.152399 35 H 2.829163 2.244249 6.199513 3.356499 4.130040 36 H 2.454820 7.142162 10.642654 6.093898 6.854155 37 H 4.420246 8.619933 11.417844 6.630129 7.275152 38 H 6.774907 10.722383 12.778842 8.048632 8.790012 39 H 7.120350 9.737207 9.938533 5.872200 7.468941 40 H 4.915379 7.350870 8.113817 3.694178 5.616575 41 H 6.586027 4.512588 2.588242 2.256095 3.703534 42 H 8.827700 4.507116 2.584710 5.983616 6.025980 43 H 7.277508 2.555261 4.507296 5.756749 5.379093 44 H 4.107123 2.295195 6.117090 3.357882 2.080395 45 H 3.526760 3.831801 6.739164 2.716424 2.043910 46 H 4.207715 4.675073 5.557532 2.569204 5.122014 47 H 3.480693 4.404617 6.602547 3.911531 5.938933 48 H 4.616647 3.535902 4.887649 3.292832 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445101 6.412501 0.000000 9 N 9.187293 11.286089 7.630625 0.000000 10 C 1.319266 1.359560 5.729221 9.974790 0.000000 11 C 2.202693 1.318435 5.644421 11.343488 2.086656 12 C 2.429664 3.600910 3.344629 10.006646 3.469312 13 C 3.282589 4.356159 2.974258 10.028012 4.252068 14 C 4.606272 5.853763 2.479595 10.053843 5.702871 15 C 5.699468 6.843739 3.168292 10.355979 6.710113 16 C 4.722618 6.413074 1.300666 8.886851 5.981882 17 C 6.062989 8.056235 2.307917 7.753812 7.380592 18 C 5.262734 7.371946 1.381134 6.861521 6.567228 19 C 8.257912 10.411280 6.490062 1.157518 9.128542 20 C 5.646141 7.875322 2.466388 5.387253 6.872056 21 C 6.556767 8.807334 3.730867 4.830888 7.746926 22 C 7.279032 9.533150 4.876363 3.507831 8.363888 23 C 7.197593 9.411569 5.083731 2.596176 8.185862 24 C 6.375786 8.542283 4.250995 3.510536 7.358282 25 C 5.544797 7.731798 2.869671 4.834194 6.657056 26 C 3.988892 4.265092 4.440781 11.390517 4.584005 27 C 4.333687 4.299250 5.228583 11.614020 4.653604 28 C 5.404175 4.840020 6.577389 12.945495 5.479050 29 C 6.098797 5.321203 7.231382 14.002404 6.168817 30 C 5.859204 5.289531 6.687665 13.825570 6.115618 31 C 4.871770 4.781379 5.350088 12.581142 5.372558 32 H 2.098721 2.151035 6.354854 9.693591 1.080432 33 H 3.230820 2.148826 6.125848 12.279277 3.148068 34 H 3.145727 4.894213 2.016432 8.195079 4.254634 35 H 5.106459 6.114421 3.321549 10.946517 6.145306 36 H 6.938828 8.957012 3.349986 7.703599 8.245740 37 H 6.922230 9.127513 4.066649 5.637191 8.139942 38 H 8.110608 10.349062 5.836239 3.483979 9.167648 39 H 6.634309 8.688143 4.894492 3.489082 7.492605 40 H 5.128659 7.204166 2.519698 5.651248 6.210546 41 H 4.121988 4.353688 4.999509 10.842399 4.442591 42 H 7.036558 6.029475 8.306981 15.014309 6.979274 43 H 6.656181 5.978981 7.432210 14.713275 6.893947 44 H 3.259953 3.978601 4.038746 10.910556 4.128325 45 H 2.506882 4.192597 2.724887 9.139355 3.744307 46 H 5.565104 6.844482 2.972858 9.620352 6.558384 47 H 6.612048 7.847645 3.467788 10.532205 7.686547 48 H 6.028856 6.828324 4.173129 11.315533 6.889992 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332639 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823323 3.914571 2.549921 1.534528 0.000000 16 C 5.431436 2.956392 2.519684 1.506435 2.483362 17 C 7.213080 4.762420 4.813721 3.913962 4.678812 18 C 6.666185 4.352933 4.273117 3.670949 4.347264 19 C 10.383256 8.933397 8.947520 8.927209 9.260077 20 C 7.384668 5.330342 5.292964 4.938430 5.479209 21 C 8.371004 6.359991 6.527516 6.144265 6.769316 22 C 9.253992 7.440810 7.598715 7.344159 7.883439 23 C 9.254759 7.635156 7.637336 7.540663 7.923031 24 C 8.372347 6.804350 6.617722 6.603146 6.862510 25 C 7.391586 5.607072 5.360121 5.240019 5.551728 26 C 3.205166 2.505047 1.524031 2.531403 3.009773 27 C 3.568177 3.563119 2.535887 3.625758 3.681612 28 C 4.203044 4.693195 3.806574 4.771996 4.693532 29 C 4.523695 5.048762 4.346820 5.122779 5.147423 30 C 4.237497 4.365209 3.842853 4.415301 4.688995 31 C 3.584150 3.090219 2.554047 3.111837 3.649196 32 H 3.129567 4.454426 5.178356 6.606808 7.553483 33 H 1.081597 2.861584 3.525869 4.817420 5.837191 34 H 4.281832 2.622211 1.931532 2.536924 3.106736 35 H 4.895392 2.768315 2.165950 1.093334 2.160867 36 H 8.138470 5.720367 5.872016 4.950008 5.679396 37 H 8.606626 6.502849 6.806561 6.303111 7.046352 38 H 10.092309 8.299537 8.558219 8.276059 8.865650 39 H 8.626554 7.271481 6.969338 7.084828 7.205667 40 H 6.838650 5.127636 4.648708 4.614749 4.772565 41 H 3.859475 3.810868 2.736482 3.877214 3.825178 42 H 5.346914 6.093337 5.429671 6.175237 6.117886 43 H 4.902180 5.042142 4.687620 5.084947 5.405948 44 H 2.748663 1.091605 2.187455 2.818662 4.240887 45 H 3.314489 1.091668 2.179275 2.761071 4.184080 46 H 5.981087 4.192754 2.765395 2.163005 1.091741 47 H 6.787352 4.713556 3.502545 2.171211 1.092239 48 H 5.787572 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237272 5.764051 10.336346 6.786025 27 C 4.890335 7.259067 6.597025 10.623138 7.434020 28 C 6.140719 8.543342 7.946925 11.972653 8.815746 29 C 6.575366 8.973370 8.566076 12.990130 9.583936 30 C 5.852803 8.173544 7.947322 12.764370 9.096515 31 C 4.503733 6.807731 6.584547 11.501011 7.754050 32 H 6.771833 7.996011 7.091443 8.940659 7.186802 33 H 5.693867 7.604687 7.196165 11.288426 8.065639 34 H 2.522480 4.278925 3.262424 7.142189 3.856186 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817356 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772838 4.023321 2.683260 4.600321 2.149140 41 H 4.929959 7.191080 6.352624 9.895163 7.004765 42 H 7.641057 10.040348 9.644634 14.016554 10.657954 43 H 6.484417 8.709545 8.627261 13.634102 9.850249 44 H 3.351607 5.078106 4.946088 9.820972 6.065570 45 H 2.564228 3.917467 3.498402 8.054284 4.423327 46 H 2.756048 4.794574 4.179192 8.561119 5.074720 47 H 2.696660 4.495615 4.398068 9.428305 5.583284 48 H 3.437404 5.712065 5.401929 10.235699 6.524956 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043167 9.094186 9.062681 7.972175 6.755456 27 C 8.751710 9.673150 9.446132 8.242707 7.147608 28 C 10.133506 11.059489 10.815946 9.594846 8.519477 29 C 10.860040 11.885014 11.770824 10.608550 9.453289 30 C 10.304274 11.426029 11.472663 10.406417 9.166394 31 C 8.939914 10.082321 10.183425 9.165263 7.896519 32 H 7.977264 8.427347 8.140700 7.360312 6.849350 33 H 9.076995 10.046664 10.108086 9.211290 8.148981 34 H 5.175506 6.058442 5.889980 4.774798 3.598500 35 H 6.796185 8.068380 8.396180 7.547220 6.170878 36 H 2.926054 4.245386 5.259626 5.274997 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344032 9.150911 8.790040 7.531578 6.537533 42 H 11.939720 12.955288 12.815458 11.634107 10.498751 43 H 11.007174 12.180933 12.313808 11.297209 10.025319 44 H 7.008911 8.169826 8.492934 7.736978 6.502705 45 H 5.355587 6.449339 6.740513 6.029414 4.845721 46 H 6.432138 7.417509 7.287126 6.130114 4.898572 47 H 6.784376 7.936852 8.077430 7.109351 5.797410 48 H 7.829521 8.930543 8.921492 7.809974 6.527735 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555772 5.486435 6.282388 7.062424 7.116603 33 H 3.026013 3.484118 3.852058 3.854831 3.435916 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062167 36 H 7.288111 8.332777 9.610360 10.006594 9.160150 37 H 8.325707 9.172543 10.535573 11.145385 10.466059 38 H 10.066714 10.690409 12.076606 12.870378 12.364810 39 H 8.213274 8.302455 9.607616 10.716231 10.653839 40 H 5.948212 6.225146 7.577974 8.564191 8.370336 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973919 4.898681 4.949040 4.018686 45 H 3.456499 4.470858 5.686998 6.109058 5.412055 46 H 3.350396 3.701921 4.812322 5.528510 5.299701 47 H 4.010668 4.736857 5.666152 6.000051 5.444445 48 H 2.669736 3.181400 3.947199 4.292492 3.923316 31 32 33 34 35 31 C 0.000000 32 H 6.411543 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.881002 4.865393 0.000000 35 H 2.792149 7.124610 4.746486 3.537609 0.000000 36 H 7.798888 8.815369 8.533846 5.318136 5.198803 37 H 9.084051 8.440417 9.244486 5.702685 6.800874 38 H 11.008030 9.191802 10.887732 7.081065 8.937802 39 H 9.484274 7.399834 9.493932 5.053150 8.091922 40 H 7.156008 6.464163 7.559682 2.810581 5.629114 41 H 3.371464 5.128760 4.055769 3.180203 4.515089 42 H 3.388367 7.825368 4.616163 6.935453 6.025879 43 H 2.133801 7.914553 3.969325 6.558044 4.529359 44 H 2.787701 5.163009 2.714195 3.617899 2.592946 45 H 4.094693 4.590169 3.807011 2.510076 3.091215 46 H 4.293680 7.291117 6.156103 2.657911 3.062331 47 H 4.447390 8.528198 6.766038 3.933996 2.517888 48 H 3.119815 7.773032 5.643910 3.751430 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877832 10.191189 7.486493 5.567690 42 H 11.068916 12.228521 13.944786 11.703259 9.590504 43 H 9.643813 11.082718 13.086141 11.599308 9.274011 44 H 5.966007 7.004339 8.971549 8.267229 6.075386 45 H 4.824996 5.459927 7.269925 6.604358 4.538184 46 H 5.807185 6.867850 8.445879 6.358146 4.011363 47 H 5.388582 6.974381 8.872164 7.525493 5.128721 48 H 6.710517 8.108406 9.923098 8.076575 5.683629 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945763 4.491573 0.000000 45 H 4.550930 7.164020 6.059297 1.779292 0.000000 46 H 3.530797 6.493095 6.136210 4.755740 4.369448 47 H 4.902371 6.922400 6.029079 4.927151 4.844576 48 H 3.520051 5.196623 4.635344 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216447603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000016 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3096 741. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2850 821. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000134 -0.000004324 -0.000002162 2 9 -0.000001160 -0.000001836 -0.000000586 3 9 0.000002019 0.000004362 0.000001493 4 8 0.000000725 0.000001234 0.000000421 5 7 -0.000003022 0.000001115 0.000001335 6 7 -0.000002924 0.000002085 0.000001961 7 7 -0.000004003 0.000003108 0.000002816 8 7 0.000000693 -0.000001428 -0.000001024 9 7 0.000001156 0.000001579 0.000000343 10 6 -0.000003680 0.000003279 0.000002827 11 6 -0.000003613 0.000001780 0.000002059 12 6 -0.000002003 -0.000000543 0.000000422 13 6 -0.000000134 0.000000160 0.000000012 14 6 0.000001004 -0.000001564 -0.000000963 15 6 0.000002892 -0.000001145 -0.000001430 16 6 0.000000536 -0.000002171 -0.000001269 17 6 -0.000000003 -0.000003841 -0.000001884 18 6 0.000000458 -0.000002297 -0.000001186 19 6 0.000001251 0.000000815 0.000000275 20 6 0.000000613 -0.000001451 -0.000000871 21 6 -0.000000141 -0.000002228 -0.000001137 22 6 -0.000000025 -0.000001447 -0.000000740 23 6 0.000000828 0.000000160 -0.000000274 24 6 0.000001607 0.000000928 -0.000000107 25 6 0.000001437 0.000000150 -0.000000371 26 6 0.000000265 0.000000633 0.000000182 27 6 0.000001028 0.000002238 0.000000821 28 6 0.000001104 0.000002822 0.000001113 29 6 0.000000641 0.000001879 0.000000669 30 6 -0.000000238 0.000000244 0.000000261 31 6 -0.000000385 -0.000000298 0.000000015 32 1 -0.000004076 0.000004231 0.000003341 33 1 -0.000003485 0.000001328 0.000001709 34 1 0.000000675 0.000000871 0.000000177 35 1 0.000000346 -0.000002475 -0.000001332 36 1 -0.000000266 -0.000004857 -0.000002295 37 1 -0.000000897 -0.000003428 -0.000001419 38 1 -0.000000556 -0.000002080 -0.000000829 39 1 0.000002347 0.000002132 0.000000348 40 1 0.000002049 0.000000758 -0.000000268 41 1 0.000001508 0.000003066 0.000001013 42 1 0.000000732 0.000002362 0.000000932 43 1 -0.000000735 -0.000000538 -0.000000055 44 1 -0.000002601 -0.000001269 0.000000146 45 1 -0.000002178 -0.000000826 0.000000253 46 1 0.000003444 -0.000000193 -0.000001184 47 1 0.000003500 -0.000002294 -0.000002211 48 1 0.000003133 -0.000000787 -0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004857 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000055 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -2.46D-11 DEPred=-5.42D-12 R= 4.53D+00 Trust test= 4.53D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-6.51782163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 0.00000 0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 -0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 -0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 -0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 -0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 -0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 0.00000 0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 -0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 0.00000 0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A78 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 A79 2.12511 -0.00000 0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A82 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 0.00000 0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D2 3.12150 0.00000 0.00000 0.00001 0.00001 3.12151 D3 0.00742 -0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 -0.00000 0.00000 -0.00000 -0.00000 -3.11002 D5 1.18027 -0.00000 0.00000 0.00001 0.00001 1.18029 D6 -0.94345 0.00000 0.00000 0.00001 0.00001 -0.94343 D7 -3.03978 -0.00000 0.00000 0.00001 0.00001 -3.03977 D8 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D9 3.08010 0.00000 0.00000 -0.00000 -0.00000 3.08009 D10 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D11 3.13775 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0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.993631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963332 7.934043 6.651655 2 9 0 -2.033491 10.791873 2.892922 3 9 0 2.330452 9.570824 -0.073262 4 8 0 1.107545 8.410851 4.416135 5 7 0 1.139966 11.152644 5.064388 6 7 0 2.168721 10.875951 5.890126 7 7 0 2.738503 12.508565 4.434593 8 7 0 -0.478880 7.355805 6.488330 9 7 0 3.706998 4.241623 12.056697 10 6 0 3.100257 11.713561 5.476469 11 6 0 1.500053 12.121411 4.200874 12 6 0 -0.086715 10.387090 5.130324 13 6 0 -0.047049 9.169793 4.171171 14 6 0 -1.327765 8.298331 4.357738 15 6 0 -1.293585 7.068906 3.440067 16 6 0 -1.457881 7.852551 5.790810 17 6 0 -2.195259 7.250179 8.027606 18 6 0 -0.874469 7.014131 7.766727 19 6 0 2.936072 4.713951 11.333905 20 6 0 0.108865 6.431823 8.698280 21 6 0 -0.140693 6.388308 10.075661 22 6 0 0.780896 5.823546 10.942996 23 6 0 1.975854 5.299525 10.436786 24 6 0 2.241264 5.346931 9.064410 25 6 0 1.310549 5.910754 8.204364 26 6 0 0.048638 9.668729 2.734307 27 6 0 1.163746 9.371499 1.952159 28 6 0 1.248249 9.869672 0.660847 29 6 0 0.260983 10.664933 0.101218 30 6 0 -0.856144 10.968300 0.872951 31 6 0 -0.940072 10.468412 2.161381 32 1 0 4.072552 11.757418 5.945568 33 1 0 0.833746 12.504641 3.439939 34 1 0 1.010898 8.011567 5.298149 35 1 0 -2.196964 8.913797 4.110609 36 1 0 -2.752076 7.042161 8.928947 37 1 0 -1.053351 6.815325 10.477753 38 1 0 0.587763 5.792828 12.009295 39 1 0 3.170474 4.940985 8.680793 40 1 0 1.505570 5.945949 7.138812 41 1 0 1.961113 8.762119 2.357495 42 1 0 0.371496 11.034055 -0.911218 43 1 0 -1.661412 11.585842 0.492812 44 1 0 -0.929936 11.037474 4.890362 45 1 0 -0.180573 10.044686 6.162646 46 1 0 -0.400333 6.477146 3.649399 47 1 0 -2.176646 6.447431 3.604261 48 1 0 -1.273958 7.375073 2.391702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812471 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668719 4.225584 4.795385 0.000000 5 N 5.451226 3.862157 5.505893 2.817573 0.000000 6 N 5.964287 5.162256 6.106677 3.061938 1.347864 7 N 7.638883 5.300539 5.396071 4.410400 2.188717 8 N 2.556078 5.210599 7.473496 2.814935 4.366264 9 N 9.345680 12.642538 13.320329 9.083931 10.160918 10 C 7.241059 5.820618 5.998619 4.000388 2.080187 11 C 6.592586 3.995541 5.046117 3.737467 1.346784 12 C 4.075146 2.993286 5.795369 2.416991 1.447469 13 C 4.023007 2.865487 4.881450 1.403242 2.477608 14 C 2.840747 2.976826 5.885197 2.438607 3.838770 15 C 3.721668 3.835012 5.633535 2.918724 5.023695 16 C 1.736110 4.167577 7.189664 2.963585 4.262289 17 C 1.717803 6.239772 9.565119 5.029751 5.927362 18 C 2.540270 6.274444 8.847238 4.135901 5.337404 19 C 8.191180 11.527702 12.412874 8.053951 9.164585 20 C 3.985440 7.569803 9.577512 4.821896 6.046032 21 C 4.698979 8.635150 10.919506 6.138324 7.032201 22 C 6.073636 9.869587 11.738873 7.028568 7.942685 23 C 6.757474 10.156310 11.350367 6.832463 7.988765 24 C 6.293040 9.274060 10.067088 5.681495 7.135779 25 C 4.977013 7.951060 9.107985 4.543388 6.112770 26 C 5.237052 2.371049 3.619214 2.352039 2.970232 27 C 6.417501 3.622820 2.345904 2.645218 3.585947 28 C 7.574553 4.074608 1.341414 4.031147 4.587910 29 C 7.795011 3.615845 2.347386 4.941261 5.063944 30 C 6.858599 2.344686 3.605920 4.790696 4.646136 31 C 5.538878 1.354749 4.061480 3.675623 3.636232 32 H 8.038682 6.894540 6.636446 4.725457 3.121263 33 H 6.754501 3.384354 4.815599 4.217468 2.135533 34 H 4.199107 4.773209 5.746699 0.972994 3.152407 35 H 2.829161 2.244250 6.199513 3.356498 4.130041 36 H 2.454820 7.142150 10.642650 6.093887 6.854115 37 H 4.420247 8.619935 11.417829 6.630112 7.275129 38 H 6.774908 10.722392 12.778826 8.048621 8.790011 39 H 7.120349 9.737228 9.938537 5.872219 7.469006 40 H 4.915377 7.350886 8.113825 3.694203 5.616634 41 H 6.586022 4.512588 2.588241 2.256095 3.703534 42 H 8.827695 4.507116 2.584710 5.983616 6.025984 43 H 7.277498 2.555260 4.507296 5.756748 5.379097 44 H 4.107084 2.295195 6.117087 3.357881 2.080395 45 H 3.526711 3.831801 6.739165 2.716425 2.043910 46 H 4.207738 4.675076 5.557538 2.569201 5.122012 47 H 3.480733 4.404620 6.602551 3.911530 5.938932 48 H 4.616669 3.535907 4.887652 3.292828 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445117 6.412513 0.000000 9 N 9.187340 11.286132 7.630624 0.000000 10 C 1.319266 1.359559 5.729234 9.974838 0.000000 11 C 2.202693 1.318435 5.644433 11.343527 2.086656 12 C 2.429665 3.600910 3.344647 10.006681 3.469312 13 C 3.282593 4.356155 2.974265 10.028023 4.252069 14 C 4.606273 5.853760 2.479593 10.053839 5.702870 15 C 5.699469 6.843735 3.168274 10.355948 6.710112 16 C 4.722610 6.413066 1.300666 8.886851 5.981874 17 C 6.062950 8.056201 2.307917 7.753813 7.380553 18 C 5.262727 7.371939 1.381134 6.861522 6.567219 19 C 8.257955 10.411318 6.490061 1.157518 9.128585 20 C 5.646151 7.875330 2.466388 5.387254 6.872063 21 C 6.556756 8.807325 3.730867 4.830889 7.746912 22 C 7.279035 9.533153 4.876362 3.507831 8.363888 23 C 7.197628 9.411599 5.083730 2.596176 8.185895 24 C 6.375846 8.542333 4.250994 3.510536 7.358340 25 C 5.544848 7.731839 2.869670 4.834194 6.657104 26 C 3.988900 4.265092 4.440786 11.390524 4.584012 27 C 4.333697 4.299246 5.228583 11.614019 4.653610 28 C 5.404185 4.840018 6.577389 12.945493 5.479057 29 C 6.098806 5.321205 7.231384 14.002407 6.168826 30 C 5.859213 5.289537 6.687669 13.825578 6.115627 31 C 4.871777 4.781384 5.350094 12.581154 5.372565 32 H 2.098721 2.151035 6.354865 9.693642 1.080432 33 H 3.230820 2.148826 6.125861 12.279314 3.148068 34 H 3.145741 4.894214 2.016431 8.195084 4.254641 35 H 5.106460 6.114422 3.321552 10.946520 6.145307 36 H 6.938777 8.956967 3.349986 7.703601 8.245689 37 H 6.922193 9.127482 4.066649 5.637191 8.139903 38 H 8.110598 10.349054 5.836239 3.483979 9.167634 39 H 6.634392 8.688215 4.894491 3.489082 7.492690 40 H 5.128734 7.204224 2.519696 5.651248 6.210616 41 H 4.121997 4.353680 4.999508 10.842394 4.442595 42 H 7.036568 6.029477 8.306983 15.014311 6.979284 43 H 6.656189 5.978989 7.432215 14.713287 6.893956 44 H 3.259952 3.978603 4.038767 10.910596 4.128325 45 H 2.506880 4.192597 2.724910 9.139397 3.744306 46 H 5.565104 6.844475 2.972834 9.620312 6.558381 47 H 6.612048 7.847642 3.467766 10.532166 7.686546 48 H 6.028860 6.828322 4.173113 11.315501 6.889994 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332635 1.550278 0.000000 14 C 4.757846 2.549512 1.560284 0.000000 15 C 5.823320 3.914570 2.549920 1.534528 0.000000 16 C 5.431430 2.956387 2.519683 1.506434 2.483362 17 C 7.213051 4.762396 4.813711 3.913962 4.678823 18 C 6.666181 4.352934 4.273117 3.670947 4.347257 19 C 10.383292 8.933430 8.947531 8.927205 9.260048 20 C 7.384679 5.330357 5.292968 4.938427 5.479192 21 C 8.371000 6.359995 6.527514 6.144264 6.769304 22 C 9.253999 7.440822 7.598716 7.344157 7.883422 23 C 9.254788 7.635185 7.637345 7.540660 7.923005 24 C 8.372392 6.804390 6.617737 6.603142 6.862476 25 C 7.391624 5.607107 5.360136 5.240015 5.551698 26 C 3.205163 2.505047 1.524031 2.531403 3.009775 27 C 3.568170 3.563118 2.535887 3.625759 3.681614 28 C 4.203038 4.693194 3.806573 4.771997 4.693535 29 C 4.523694 5.048762 4.346820 5.122781 5.147428 30 C 4.237500 4.365209 3.842852 4.415303 4.688999 31 C 3.584153 3.090219 2.554047 3.111839 3.649199 32 H 3.129568 4.454426 5.178359 6.606807 7.553483 33 H 1.081597 2.861585 3.525863 4.817419 5.837187 34 H 4.281834 2.622218 1.931533 2.536918 3.106722 35 H 4.895393 2.768315 2.165949 1.093334 2.160867 36 H 8.138431 5.720336 5.872003 4.950008 5.679412 37 H 8.606604 6.502837 6.806551 6.303110 7.046350 38 H 10.092307 8.299542 8.558216 8.276057 8.865636 39 H 8.626616 7.271531 6.969359 7.084824 7.205628 40 H 6.838702 5.127683 4.648730 4.614744 4.772527 41 H 3.859464 3.810868 2.736482 3.877214 3.825179 42 H 5.346912 6.093337 5.429671 6.175239 6.117891 43 H 4.902185 5.042142 4.687620 5.084948 5.405953 44 H 2.748665 1.091606 2.187454 2.818663 4.240888 45 H 3.314490 1.091668 2.179275 2.761069 4.184077 46 H 5.981081 4.192752 2.765394 2.163005 1.091741 47 H 6.787349 4.713555 3.502545 2.171211 1.092239 48 H 5.787570 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610191 5.704017 0.000000 20 C 3.595350 2.535448 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502251 3.721980 1.400482 22 C 5.972772 4.403667 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538796 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757125 2.486618 3.724069 1.399826 26 C 3.861387 6.237264 5.764050 10.336353 6.786027 27 C 4.890334 7.259061 6.597022 10.623137 7.434018 28 C 6.140719 8.543338 7.946922 11.972651 8.815744 29 C 6.575366 8.973366 8.566075 12.990133 9.583937 30 C 5.852804 8.173539 7.947323 12.764378 9.096518 31 C 4.503732 6.807724 6.584547 11.501022 7.754055 32 H 6.771825 7.995970 7.091432 8.940704 7.186807 33 H 5.693863 7.604665 7.196165 11.288460 8.065651 34 H 2.522473 4.278912 3.262417 7.142193 3.856184 35 H 2.120274 4.255642 4.327230 9.806262 5.702961 36 H 3.489926 1.079692 2.208382 6.599956 2.934400 37 H 4.817356 2.737932 2.724185 4.589582 2.159709 38 H 6.862702 5.071778 4.650708 2.671082 3.405947 39 H 6.184730 5.877934 4.636271 2.673106 3.405342 40 H 3.772835 4.023320 2.683259 4.600322 2.149140 41 H 4.929958 7.191074 6.352620 9.895158 7.004760 42 H 7.641058 10.040345 9.644633 14.016555 10.657954 43 H 6.484417 8.709540 8.627263 13.634113 9.850254 44 H 3.351606 5.078085 4.946094 9.821009 6.065589 45 H 2.564221 3.917436 3.498404 8.054323 4.423346 46 H 2.756046 4.794584 4.179181 8.561080 5.074696 47 H 2.696662 4.495634 4.398061 9.428268 5.583264 48 H 3.437404 5.712075 5.401922 10.235669 6.524940 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043164 9.094185 9.062686 7.972186 6.755466 27 C 8.751701 9.673143 9.446130 8.242712 7.147613 28 C 10.133498 11.059482 10.815943 9.594849 8.519481 29 C 10.860036 11.885011 11.770826 10.608556 9.453295 30 C 10.304274 11.426032 11.472670 10.406427 9.166403 31 C 8.939915 10.082325 10.183434 9.165275 7.896530 32 H 7.977246 8.427343 8.140735 7.360376 6.849401 33 H 9.076997 10.046675 10.108114 9.211329 8.149014 34 H 5.175496 6.058435 5.889983 4.774810 3.598513 35 H 6.796189 8.068384 8.396183 7.547221 6.170879 36 H 2.926055 4.245387 5.259627 5.274998 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395726 3.874526 3.393474 2.146624 1.083824 41 H 8.344019 9.150899 8.790035 7.531580 6.537537 42 H 11.939716 12.955285 12.815459 11.634112 10.498756 43 H 11.007177 12.180939 12.313817 11.297220 10.025328 44 H 7.008921 8.169845 8.492967 7.737019 6.502741 45 H 5.355593 6.449355 6.740548 6.029463 4.845766 46 H 6.432119 7.417484 7.287090 6.130071 4.898533 47 H 6.784366 7.936833 8.077397 7.109307 5.797370 48 H 7.829510 8.930526 8.921465 7.809941 6.527706 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555780 5.486444 6.282399 7.062436 7.116614 33 H 3.026004 3.484102 3.852041 3.854820 3.435913 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739865 4.020295 4.968304 5.018287 4.062168 36 H 7.288102 8.332770 9.610354 10.006588 9.160142 37 H 8.325698 9.172530 10.535561 11.145378 10.466055 38 H 10.066711 10.690398 12.076596 12.870372 12.364810 39 H 8.213289 8.302465 9.607624 10.716241 10.653852 40 H 5.948227 6.225159 7.577984 8.564201 8.370347 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973916 4.898677 4.949037 4.018684 45 H 3.456500 4.470859 5.686999 6.109058 5.412055 46 H 3.350399 3.701925 4.812328 5.528516 5.299707 47 H 4.010669 4.736859 5.666155 6.000056 5.444450 48 H 2.669737 3.181402 3.947203 4.292498 3.923322 31 32 33 34 35 31 C 0.000000 32 H 6.411552 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436404 4.881011 4.865391 0.000000 35 H 2.792149 7.124611 4.746489 3.537605 0.000000 36 H 7.798879 8.815313 8.533816 5.318122 5.198803 37 H 9.084048 8.440371 9.244473 5.702668 6.800879 38 H 11.008032 9.191783 10.887736 7.081054 8.937807 39 H 9.484290 7.399930 9.493984 5.053170 8.091922 40 H 7.156022 6.464239 7.559725 2.810608 5.629111 41 H 3.371465 5.128767 4.055750 3.180201 4.515089 42 H 3.388367 7.825380 4.616152 6.935453 6.025881 43 H 2.133800 7.914564 3.969328 6.558044 4.529360 44 H 2.787700 5.163009 2.714199 3.617905 2.592948 45 H 4.094693 4.590168 3.807014 2.510086 3.091214 46 H 4.293684 7.291115 6.156096 2.657894 3.062331 47 H 4.447393 8.528197 6.766036 3.933982 2.517888 48 H 3.119819 7.773035 5.643906 3.751416 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309962 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267793 8.877815 10.191174 7.486502 5.567703 42 H 11.068911 12.228514 13.944780 11.703267 9.590512 43 H 9.643805 11.082717 13.086145 11.599322 9.274022 44 H 5.965978 7.004336 8.971562 8.267279 6.075430 45 H 4.824957 5.459914 7.269933 6.604418 4.538240 46 H 5.807200 6.867840 8.445857 6.358096 4.011314 47 H 5.388609 6.974384 8.872151 7.525440 5.128669 48 H 6.710532 8.108403 9.923084 8.076535 5.683592 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945760 4.491571 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530800 6.493102 6.136215 4.755740 4.369445 47 H 4.902372 6.922406 6.029083 4.927153 4.844573 48 H 3.520050 5.196629 4.635351 4.446890 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367501 0.0722976 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217034699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000027 0.000015 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 5.05D-15 for 1278 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2946 895. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000172 -0.000004233 -0.000002049 2 9 -0.000001181 -0.000001877 -0.000000513 3 9 0.000001905 0.000004351 0.000001596 4 8 0.000000755 0.000001390 0.000000355 5 7 -0.000002591 0.000001033 0.000001518 6 7 -0.000003174 0.000001885 0.000001896 7 7 -0.000004206 0.000003402 0.000002813 8 7 0.000000943 -0.000001262 -0.000000702 9 7 0.000001294 0.000001515 0.000000464 10 6 -0.000003916 0.000003123 0.000002695 11 6 -0.000003280 0.000001871 0.000001851 12 6 -0.000002022 -0.000000093 0.000000530 13 6 0.000000248 -0.000000258 0.000000015 14 6 0.000000705 -0.000001586 -0.000001145 15 6 0.000002868 -0.000001219 -0.000001557 16 6 0.000000621 -0.000002261 -0.000001274 17 6 0.000000054 -0.000004009 -0.000002020 18 6 0.000000404 -0.000002187 -0.000001305 19 6 0.000000954 0.000000987 0.000000012 20 6 0.000000545 -0.000001425 -0.000000916 21 6 -0.000000198 -0.000002222 -0.000000965 22 6 -0.000000100 -0.000001437 -0.000000634 23 6 0.000000961 0.000000098 -0.000000236 24 6 0.000001741 0.000000909 -0.000000123 25 6 0.000001518 0.000000143 -0.000000417 26 6 0.000000194 0.000000735 0.000000326 27 6 0.000001011 0.000002293 0.000000771 28 6 0.000001369 0.000002806 0.000000867 29 6 0.000000457 0.000001851 0.000000848 30 6 -0.000000212 0.000000307 0.000000133 31 6 -0.000000362 -0.000000270 -0.000000070 32 1 -0.000004087 0.000004190 0.000003335 33 1 -0.000003536 0.000001292 0.000001769 34 1 0.000000706 0.000000826 0.000000251 35 1 0.000000304 -0.000002488 -0.000001293 36 1 -0.000000271 -0.000004909 -0.000002355 37 1 -0.000000877 -0.000003493 -0.000001432 38 1 -0.000000597 -0.000002098 -0.000000848 39 1 0.000002354 0.000002165 0.000000322 40 1 0.000002068 0.000000755 -0.000000235 41 1 0.000001526 0.000002997 0.000001040 42 1 0.000000746 0.000002363 0.000000922 43 1 -0.000000699 -0.000000539 -0.000000033 44 1 -0.000002631 -0.000001311 0.000000245 45 1 -0.000002219 -0.000000902 0.000000235 46 1 0.000003453 -0.000000216 -0.000001143 47 1 0.000003524 -0.000002245 -0.000002202 48 1 0.000003098 -0.000000748 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004909 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000060 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= 5.41D-11 DEPred=-1.99D-11 R=-2.71D+00 Trust test=-2.71D+00 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.43599512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616924D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 -0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.454416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963345 7.934000 6.651639 2 9 0 -2.033484 10.791888 2.892938 3 9 0 2.330437 9.570820 -0.073272 4 8 0 1.107543 8.410836 4.416126 5 7 0 1.139984 11.152629 5.064386 6 7 0 2.168745 10.875925 5.890111 7 7 0 2.738519 12.508551 4.434589 8 7 0 -0.478880 7.355813 6.488332 9 7 0 3.707004 4.241668 12.056717 10 6 0 3.100280 11.713535 5.476454 11 6 0 1.500066 12.121403 4.200878 12 6 0 -0.086700 10.387081 5.130329 13 6 0 -0.047047 9.169788 4.171170 14 6 0 -1.327769 8.298334 4.357738 15 6 0 -1.293604 7.068914 3.440058 16 6 0 -1.457884 7.852546 5.790807 17 6 0 -2.195271 7.250136 8.027590 18 6 0 -0.874474 7.014119 7.766723 19 6 0 2.936076 4.713987 11.333921 20 6 0 0.108862 6.431823 8.698281 21 6 0 -0.140709 6.388293 10.075659 22 6 0 0.780883 5.823543 10.942999 23 6 0 1.975856 5.299549 10.436796 24 6 0 2.241279 5.346970 9.064423 25 6 0 1.310561 5.910781 8.204372 26 6 0 0.048637 9.668731 2.734309 27 6 0 1.163740 9.371496 1.952154 28 6 0 1.248239 9.869674 0.660844 29 6 0 0.260977 10.664944 0.101223 30 6 0 -0.856145 10.968316 0.872963 31 6 0 -0.940070 10.468423 2.161391 32 1 0 4.072579 11.757385 5.945544 33 1 0 0.833752 12.504641 3.439953 34 1 0 1.010901 8.011558 5.298143 35 1 0 -2.196965 8.913809 4.110617 36 1 0 -2.752094 7.042098 8.928924 37 1 0 -1.053379 6.815289 10.477745 38 1 0 0.587740 5.792813 12.009296 39 1 0 3.170500 4.941045 8.680812 40 1 0 1.505593 5.945988 7.138822 41 1 0 1.961104 8.762108 2.357484 42 1 0 0.371487 11.034069 -0.911212 43 1 0 -1.661410 11.585865 0.492830 44 1 0 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6.239778 9.565123 5.029760 5.927391 18 C 2.540270 6.274442 8.847242 4.135905 5.337409 19 C 8.191179 11.527688 12.412884 8.053951 9.164558 20 C 3.985440 7.569796 9.577517 4.821899 6.046024 21 C 4.698978 8.635145 10.919517 6.138333 7.032207 22 C 6.073635 9.869579 11.738885 7.028575 7.942682 23 C 6.757474 10.156298 11.350375 6.832463 7.988743 24 C 6.293040 9.274047 10.067092 5.681488 7.135742 25 C 4.977014 7.951049 9.107987 4.543380 6.112739 26 C 5.237061 2.371049 3.619214 2.352039 2.970228 27 C 6.417507 3.622820 2.345904 2.645218 3.585943 28 C 7.574557 4.074608 1.341414 4.031147 4.587906 29 C 7.795016 3.615845 2.347386 4.941261 5.063939 30 C 6.858606 2.344686 3.605920 4.790697 4.646131 31 C 5.538888 1.354749 4.061480 3.675623 3.636227 32 H 8.038723 6.894534 6.636435 4.725457 3.121262 33 H 6.754528 3.384345 4.815612 4.217477 2.135532 34 H 4.199119 4.773209 5.746701 0.972994 3.152401 35 H 2.829162 2.244248 6.199513 3.356499 4.130039 36 H 2.454820 7.142160 10.642654 6.093898 6.854151 37 H 4.420246 8.619933 11.417843 6.630127 7.275151 38 H 6.774907 10.722385 12.778841 8.048632 8.790016 39 H 7.120350 9.737212 9.938537 5.872206 7.468957 40 H 4.915379 7.350874 8.113821 3.694185 5.616589 41 H 6.586027 4.512588 2.588242 2.256095 3.703532 42 H 8.827699 4.507116 2.584710 5.983616 6.025979 43 H 7.277506 2.555261 4.507296 5.756749 5.379092 44 H 4.107115 2.295196 6.117090 3.357882 2.080395 45 H 3.526753 3.831802 6.739164 2.716424 2.043910 46 H 4.207719 4.675073 5.557534 2.569204 5.122014 47 H 3.480700 4.404617 6.602549 3.911532 5.938933 48 H 4.616650 3.535901 4.887650 3.292832 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445106 6.412505 0.000000 9 N 9.187308 11.286104 7.630625 0.000000 10 C 1.319266 1.359560 5.729226 9.974807 0.000000 11 C 2.202693 1.318435 5.644424 11.343500 2.086656 12 C 2.429664 3.600910 3.344632 10.006655 3.469312 13 C 3.282590 4.356158 2.974260 10.028016 4.252068 14 C 4.606273 5.853762 2.479595 10.053843 5.702871 15 C 5.699469 6.843738 3.168290 10.355974 6.710113 16 C 4.722618 6.413074 1.300666 8.886851 5.981882 17 C 6.062986 8.056232 2.307917 7.753812 7.380589 18 C 5.262737 7.371948 1.381134 6.861521 6.567230 19 C 8.257926 10.411294 6.490062 1.157518 9.128558 20 C 5.646147 7.875327 2.466388 5.387253 6.872062 21 C 6.556770 8.807337 3.730867 4.830889 7.746929 22 C 7.279038 9.533156 4.876363 3.507831 8.363894 23 C 7.197605 9.411581 5.083731 2.596176 8.185875 24 C 6.375802 8.542298 4.250995 3.510536 7.358299 25 C 5.544811 7.731810 2.869671 4.834194 6.657070 26 C 3.988892 4.265090 4.440783 11.390520 4.584005 27 C 4.333688 4.299248 5.228584 11.614022 4.653603 28 C 5.404176 4.840017 6.577390 12.945497 5.479049 29 C 6.098797 5.321200 7.231383 14.002407 6.168816 30 C 5.859204 5.289529 6.687666 13.825573 6.115618 31 C 4.871770 4.781378 5.350089 12.581146 5.372557 32 H 2.098721 2.151035 6.354859 9.693610 1.080432 33 H 3.230820 2.148826 6.125851 12.279288 3.148068 34 H 3.145731 4.894214 2.016433 8.195082 4.254637 35 H 5.106459 6.114420 3.321550 10.946517 6.145306 36 H 6.938823 8.957007 3.349986 7.703599 8.245736 37 H 6.922227 9.127511 4.066649 5.637191 8.139940 38 H 8.110612 10.349066 5.836239 3.483979 9.167652 39 H 6.634329 8.688163 4.894492 3.489083 7.492628 40 H 5.128677 7.204181 2.519698 5.651248 6.210564 41 H 4.121989 4.353686 4.999510 10.842402 4.442591 42 H 7.036558 6.029472 8.306982 15.014312 6.979274 43 H 6.656181 5.978979 7.432211 14.713279 6.893946 44 H 3.259953 3.978601 4.038749 10.910565 4.128325 45 H 2.506882 4.192597 2.724891 9.139364 3.744306 46 H 5.565106 6.844481 2.972855 9.620347 6.558385 47 H 6.612049 7.847644 3.467785 10.532198 7.686548 48 H 6.028858 6.828323 4.173127 11.315528 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823322 3.914571 2.549921 1.534528 0.000000 16 C 5.431435 2.956391 2.519684 1.506435 2.483362 17 C 7.213077 4.762417 4.813720 3.913962 4.678813 18 C 6.666186 4.352934 4.273118 3.670949 4.347263 19 C 10.383267 8.933405 8.947524 8.927209 9.260073 20 C 7.384673 5.330346 5.292966 4.938429 5.479206 21 C 8.371006 6.359993 6.527516 6.144265 6.769314 22 C 9.253997 7.440814 7.598716 7.344159 7.883436 23 C 9.254769 7.635163 7.637339 7.540663 7.923027 24 C 8.372360 6.804359 6.617725 6.603146 6.862505 25 C 7.391596 5.607080 5.360125 5.240018 5.551724 26 C 3.205163 2.505047 1.524031 2.531403 3.009774 27 C 3.568173 3.563118 2.535887 3.625759 3.681613 28 C 4.203039 4.693195 3.806574 4.771997 4.693533 29 C 4.523692 5.048762 4.346820 5.122780 5.147423 30 C 4.237495 4.365209 3.842853 4.415302 4.688995 31 C 3.584148 3.090219 2.554047 3.111838 3.649196 32 H 3.129567 4.454425 5.178357 6.606808 7.553484 33 H 1.081597 2.861584 3.525866 4.817418 5.837188 34 H 4.281833 2.622213 1.931532 2.536923 3.106734 35 H 4.895390 2.768314 2.165950 1.093334 2.160867 36 H 8.138466 5.720363 5.872015 4.950007 5.679398 37 H 8.606625 6.502847 6.806560 6.303111 7.046352 38 H 10.092313 8.299539 8.558219 8.276059 8.865648 39 H 8.626570 7.271492 6.969343 7.084828 7.205661 40 H 6.838662 5.127646 4.648713 4.614749 4.772559 41 H 3.859471 3.810868 2.736482 3.877214 3.825179 42 H 5.346910 6.093337 5.429672 6.175237 6.117886 43 H 4.902178 5.042142 4.687621 5.084947 5.405948 44 H 2.748664 1.091605 2.187455 2.818661 4.240887 45 H 3.314489 1.091668 2.179275 2.761071 4.184080 46 H 5.981085 4.192753 2.765395 2.163005 1.091741 47 H 6.787350 4.713556 3.502546 2.171211 1.092239 48 H 5.787570 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721980 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861388 6.237271 5.764051 10.336349 6.786027 27 C 4.890335 7.259066 6.597026 10.623141 7.434021 28 C 6.140720 8.543342 7.946925 11.972656 8.815747 29 C 6.575366 8.973370 8.566076 12.990133 9.583937 30 C 5.852804 8.173543 7.947322 12.764373 9.096516 31 C 4.503733 6.807730 6.584547 11.501015 7.754052 32 H 6.771834 7.996008 7.091445 8.940676 7.186808 33 H 5.693865 7.604684 7.196166 11.288436 8.065643 34 H 2.522479 4.278924 3.262424 7.142191 3.856187 35 H 2.120273 4.255641 4.327229 9.806260 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737932 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184732 5.877934 4.636272 2.673106 3.405342 40 H 3.772837 4.023320 2.683260 4.600322 2.149140 41 H 4.929959 7.191080 6.352625 9.895165 7.004766 42 H 7.641058 10.040348 9.644635 14.016556 10.657955 43 H 6.484417 8.709544 8.627262 13.634106 9.850250 44 H 3.351606 5.078102 4.946089 9.820979 6.065574 45 H 2.564228 3.917464 3.498404 8.054292 4.423331 46 H 2.756048 4.794576 4.179191 8.561114 5.074717 47 H 2.696661 4.495617 4.398066 9.428298 5.583280 48 H 3.437404 5.712066 5.401928 10.235695 6.524954 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789412 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094187 9.062683 7.972179 6.755459 27 C 8.751710 9.673151 9.446133 8.242710 7.147610 28 C 10.133506 11.059490 10.815947 9.594849 8.519480 29 C 10.860040 11.885015 11.770826 10.608553 9.453292 30 C 10.304275 11.426031 11.472666 10.406420 9.166397 31 C 8.939915 10.082322 10.183428 9.165266 7.896522 32 H 7.977267 8.427354 8.140714 7.360331 6.849366 33 H 9.076998 10.046669 10.108094 9.211300 8.148989 34 H 5.175506 6.058442 5.889982 4.774801 3.598504 35 H 6.796186 8.068380 8.396180 7.547220 6.170879 36 H 2.926054 4.245386 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344031 9.150910 8.790041 7.531581 6.537536 42 H 11.939721 12.955289 12.815460 11.634110 10.498753 43 H 11.007175 12.180935 12.313811 11.297212 10.025322 44 H 7.008913 8.169830 8.492941 7.736986 6.502712 45 H 5.355589 6.449343 6.740520 6.029424 4.845730 46 H 6.432136 7.417506 7.287121 6.130107 4.898567 47 H 6.784374 7.936848 8.077424 7.109343 5.797403 48 H 7.829519 8.930541 8.921488 7.809969 6.527731 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555773 5.486435 6.282389 7.062424 7.116603 33 H 3.026008 3.484111 3.852051 3.854825 3.435911 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288110 8.332777 9.610359 10.006593 9.160148 37 H 8.325706 9.172541 10.535572 11.145384 10.466059 38 H 10.066715 10.690409 12.076606 12.870378 12.364811 39 H 8.213278 8.302459 9.607620 10.716235 10.653843 40 H 5.948216 6.225151 7.577978 8.564194 8.370339 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973918 4.898681 4.949040 4.018686 45 H 3.456499 4.470857 5.686998 6.109058 5.412055 46 H 3.350397 3.701922 4.812323 5.528510 5.299702 47 H 4.010669 4.736858 5.666153 6.000052 5.444446 48 H 2.669737 3.181402 3.947201 4.292494 3.923316 31 32 33 34 35 31 C 0.000000 32 H 6.411543 0.000000 33 H 2.987867 4.162497 0.000000 34 H 4.436404 4.881005 4.865392 0.000000 35 H 2.792149 7.124610 4.746484 3.537609 0.000000 36 H 7.798887 8.815364 8.533843 5.318135 5.198803 37 H 9.084051 8.440415 9.244485 5.702683 6.800874 38 H 11.008031 9.191806 10.887736 7.081064 8.937803 39 H 9.484279 7.399860 9.493945 5.053155 8.091923 40 H 7.156012 6.464183 7.559692 2.810588 5.629114 41 H 3.371464 5.128761 4.055763 3.180202 4.515089 42 H 3.388367 7.825367 4.616157 6.935453 6.025880 43 H 2.133801 7.914553 3.969322 6.558044 4.529359 44 H 2.787701 5.163008 2.714196 3.617900 2.592945 45 H 4.094693 4.590168 3.807012 2.510077 3.091216 46 H 4.293680 7.291119 6.156100 2.657909 3.062331 47 H 4.447390 8.528199 6.766036 3.933994 2.517888 48 H 3.119815 7.773034 5.643906 3.751428 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309961 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877830 10.191188 7.486498 5.567695 42 H 11.068915 12.228520 13.944786 11.703263 9.590507 43 H 9.643811 11.082718 13.086142 11.599312 9.274014 44 H 5.966002 7.004337 8.971551 8.267239 6.075395 45 H 4.824992 5.459925 7.269927 6.604370 4.538195 46 H 5.807188 6.867849 8.445876 6.358138 4.011356 47 H 5.388585 6.974381 8.872161 7.525484 5.128712 48 H 6.710519 8.108406 9.923096 8.076570 5.683624 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945763 4.491573 0.000000 45 H 4.550929 7.164020 6.059297 1.779292 0.000000 46 H 3.530798 6.493096 6.136210 4.755739 4.369449 47 H 4.902372 6.922401 6.029079 4.927151 4.844576 48 H 3.520052 5.196624 4.635345 4.446888 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215208259 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000022 -0.000012 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 3587 3341. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2201 1155. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000217 -0.000004377 -0.000002214 2 9 -0.000001176 -0.000001818 -0.000000574 3 9 0.000002039 0.000004373 0.000001494 4 8 0.000000680 0.000001224 0.000000498 5 7 -0.000003038 0.000001115 0.000001268 6 7 -0.000002920 0.000002129 0.000002034 7 7 -0.000004003 0.000002991 0.000002790 8 7 0.000000597 -0.000001414 -0.000001249 9 7 0.000001171 0.000001550 0.000000341 10 6 -0.000003618 0.000003365 0.000002825 11 6 -0.000003634 0.000001856 0.000002113 12 6 -0.000002011 -0.000000611 0.000000354 13 6 -0.000000235 0.000000209 -0.000000049 14 6 0.000000997 -0.000001518 -0.000000909 15 6 0.000002887 -0.000001143 -0.000001414 16 6 0.000000606 -0.000002120 -0.000001311 17 6 -0.000000082 -0.000003716 -0.000001806 18 6 0.000000458 -0.000002350 -0.000001159 19 6 0.000000899 0.000001052 -0.000000043 20 6 0.000000638 -0.000001474 -0.000000899 21 6 -0.000000104 -0.000002236 -0.000000988 22 6 0.000000304 -0.000001591 -0.000000828 23 6 0.000000925 0.000000079 -0.000000141 24 6 0.000001548 0.000000886 0.000000220 25 6 0.000001543 0.000000079 -0.000000361 26 6 0.000000271 0.000000595 0.000000163 27 6 0.000000982 0.000002263 0.000000844 28 6 0.000001068 0.000002816 0.000001147 29 6 0.000000691 0.000001873 0.000000644 30 6 -0.000000259 0.000000244 0.000000247 31 6 -0.000000321 -0.000000408 0.000000062 32 1 -0.000004083 0.000004233 0.000003349 33 1 -0.000003457 0.000001316 0.000001731 34 1 0.000000719 0.000000855 0.000000166 35 1 0.000000365 -0.000002509 -0.000001330 36 1 -0.000000267 -0.000004854 -0.000002253 37 1 -0.000000928 -0.000003379 -0.000001420 38 1 -0.000000574 -0.000002041 -0.000000903 39 1 0.000002274 0.000002149 0.000000333 40 1 0.000002028 0.000000764 -0.000000307 41 1 0.000001506 0.000003089 0.000001008 42 1 0.000000726 0.000002363 0.000000933 43 1 -0.000000757 -0.000000537 -0.000000060 44 1 -0.000002596 -0.000001264 0.000000155 45 1 -0.000002167 -0.000000822 0.000000251 46 1 0.000003438 -0.000000199 -0.000001193 47 1 0.000003515 -0.000002292 -0.000002218 48 1 0.000003138 -0.000000798 -0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004854 RMS 0.000001850 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 0.000000109 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= -2.46D-11 DEPred=-1.45D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.48287408D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14271 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 0.00000 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0.02451 -0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00018 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-7.072623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963314 7.934096 6.651675 2 9 0 -2.033502 10.791851 2.892901 3 9 0 2.330474 9.570831 -0.073247 4 8 0 1.107550 8.410870 4.416147 5 7 0 1.139944 11.152667 5.064386 6 7 0 2.168693 10.875991 5.890136 7 7 0 2.738477 12.508591 4.434591 8 7 0 -0.478878 7.355798 6.488329 9 7 0 3.706984 4.241554 12.056673 10 6 0 3.100227 11.713603 5.476479 11 6 0 1.500032 12.121427 4.200865 12 6 0 -0.086731 10.387103 5.130318 13 6 0 -0.047050 9.169801 4.171173 14 6 0 -1.327758 8.298328 4.357740 15 6 0 -1.293561 7.068895 3.440080 16 6 0 -1.457874 7.852560 5.790815 17 6 0 -2.195242 7.250229 8.027626 18 6 0 -0.874461 7.014146 7.766735 19 6 0 2.936061 4.713896 11.333887 20 6 0 0.108869 6.431821 8.698282 21 6 0 -0.140672 6.388328 10.075666 22 6 0 0.780913 5.823550 10.942995 23 6 0 1.975848 5.299489 10.436774 24 6 0 2.241241 5.346873 9.064395 25 6 0 1.310532 5.910713 8.204355 26 6 0 0.048640 9.668728 2.734306 27 6 0 1.163757 9.371505 1.952167 28 6 0 1.248262 9.869672 0.660853 29 6 0 0.260992 10.664918 0.101212 30 6 0 -0.856144 10.968277 0.872936 31 6 0 -0.940075 10.468396 2.161369 32 1 0 4.072517 11.757473 5.945587 33 1 0 0.833730 12.504643 3.439918 34 1 0 1.010899 8.011581 5.298158 35 1 0 -2.196962 8.913783 4.110602 36 1 0 -2.752055 7.042234 8.928976 37 1 0 -1.053312 6.815376 10.477766 38 1 0 0.587794 5.792849 12.009297 39 1 0 3.170434 4.940896 8.680769 40 1 0 1.505540 5.945892 7.138800 41 1 0 1.961129 8.762137 2.357512 42 1 0 0.371507 11.034035 -0.911225 43 1 0 -1.661416 11.585807 0.492788 44 1 0 -0.929956 11.037478 4.890345 45 1 0 -0.180593 10.044705 6.162642 46 1 0 -0.400305 6.477145 3.649421 47 1 0 -2.176617 6.447414 3.604274 48 1 0 -1.273931 7.375054 2.391713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812453 0.000000 3 F 8.713649 5.416014 0.000000 4 O 4.668708 4.225584 4.795385 0.000000 5 N 5.451185 3.862162 5.505891 2.817572 0.000000 6 N 5.964242 5.162262 6.106682 3.061942 1.347864 7 N 7.638841 5.300546 5.396064 4.410395 2.188717 8 N 2.556077 5.210607 7.473495 2.814937 4.366282 9 N 9.345680 12.642559 13.320320 9.083935 10.160967 10 C 7.241014 5.820625 5.998621 4.000388 2.080187 11 C 6.592547 3.995548 5.046108 3.737461 1.346784 12 C 4.075108 2.993288 5.795366 2.416991 1.447469 13 C 4.022991 2.865488 4.881449 1.403242 2.477609 14 C 2.840748 2.976825 5.885200 2.438607 3.838770 15 C 3.721692 3.835013 5.633541 2.918722 5.023695 16 C 1.736110 4.167576 7.189664 2.963583 4.262284 17 C 1.717803 6.239764 9.565116 5.029741 5.927333 18 C 2.540270 6.274448 8.847235 4.135897 5.337403 19 C 8.191179 11.527720 12.412866 8.053955 9.164630 20 C 3.985440 7.569813 9.577507 4.821895 6.046048 21 C 4.698980 8.635157 10.919494 6.138313 7.032200 22 C 6.073637 9.869598 11.738861 7.028560 7.942697 23 C 6.757474 10.156326 11.350360 6.832466 7.988804 24 C 6.293038 9.274080 10.067090 5.681509 7.135837 25 C 4.977012 7.951077 9.107988 4.543402 6.112821 26 C 5.237041 2.371049 3.619213 2.352038 2.970234 27 C 6.417495 3.622820 2.345904 2.645218 3.585946 28 C 7.574548 4.074608 1.341414 4.031146 4.587910 29 C 7.795005 3.615845 2.347386 4.941261 5.063946 30 C 6.858589 2.344686 3.605920 4.790696 4.646140 31 C 5.538865 1.354749 4.061480 3.675623 3.636236 32 H 8.038637 6.894548 6.636451 4.725459 3.121264 33 H 6.754467 3.384361 4.815581 4.217460 2.135533 34 H 4.199093 4.773211 5.746698 0.972994 3.152416 35 H 2.829158 2.244249 6.199515 3.356498 4.130042 36 H 2.454820 7.142139 10.642646 6.093877 6.854077 37 H 4.420250 8.619937 11.417812 6.630094 7.275105 38 H 6.774910 10.722401 12.778809 8.048608 8.790011 39 H 7.120347 9.737251 9.938543 5.872241 7.469084 40 H 4.915373 7.350905 8.113835 3.694232 5.616704 41 H 6.586017 4.512588 2.588241 2.256095 3.703531 42 H 8.827691 4.507116 2.584710 5.983615 6.025986 43 H 7.277488 2.555260 4.507296 5.756748 5.379102 44 H 4.107044 2.295198 6.117083 3.357881 2.080396 45 H 3.526664 3.831802 6.739164 2.716426 2.043909 46 H 4.207761 4.675077 5.557545 2.569200 5.122011 47 H 3.480772 4.404620 6.602558 3.911528 5.938932 48 H 4.616690 3.535908 4.887658 3.292826 5.219228 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445135 6.412527 0.000000 9 N 9.187397 11.286188 7.630623 0.000000 10 C 1.319266 1.359559 5.729250 9.974899 0.000000 11 C 2.202693 1.318435 5.644448 11.343577 2.086657 12 C 2.429665 3.600909 3.344666 10.006720 3.469313 13 C 3.282596 4.356154 2.974272 10.028035 4.252071 14 C 4.606274 5.853759 2.479591 10.053835 5.702871 15 C 5.699470 6.843733 3.168256 10.355915 6.710112 16 C 4.722604 6.413060 1.300666 8.886849 5.981868 17 C 6.062915 8.056169 2.307918 7.753813 7.380518 18 C 5.262723 7.371936 1.381134 6.861521 6.567215 19 C 8.258007 10.411368 6.490060 1.157518 9.128640 20 C 5.646167 7.875344 2.466388 5.387253 6.872078 21 C 6.556748 8.807318 3.730867 4.830888 7.746903 22 C 7.279043 9.533161 4.876362 3.507831 8.363895 23 C 7.197672 9.411640 5.083730 2.596175 8.185940 24 C 6.375918 8.542397 4.250993 3.510535 7.358413 25 C 5.544911 7.731892 2.869669 4.834193 6.657165 26 C 3.988906 4.265093 4.440789 11.390532 4.584017 27 C 4.333702 4.299242 5.228584 11.614019 4.653613 28 C 5.404191 4.840014 6.577390 12.945491 5.479062 29 C 6.098813 5.321206 7.231386 14.002411 6.168832 30 C 5.859220 5.289542 6.687673 13.825589 6.115635 31 C 4.871784 4.781389 5.350099 12.581167 5.372573 32 H 2.098721 2.151035 6.354881 9.693710 1.080432 33 H 3.230820 2.148825 6.125876 12.279360 3.148068 34 H 3.145755 4.894219 2.016431 8.195090 4.254651 35 H 5.106461 6.114424 3.321554 10.946522 6.145309 36 H 6.938732 8.956925 3.349986 7.703602 8.245643 37 H 6.922157 9.127449 4.066649 5.637191 8.139864 38 H 8.110592 10.349049 5.836238 3.483979 9.167625 39 H 6.634491 8.688305 4.894490 3.489081 7.492794 40 H 5.128822 7.204298 2.519694 5.651248 6.210703 41 H 4.122001 4.353670 4.999507 10.842389 4.442595 42 H 7.036574 6.029479 8.306985 15.014313 6.979290 43 H 6.656196 5.978997 7.432220 14.713300 6.893965 44 H 3.259952 3.978604 4.038786 10.910639 4.128326 45 H 2.506879 4.192597 2.724935 9.139443 3.744305 46 H 5.565105 6.844471 2.972810 9.620268 6.558380 47 H 6.612048 7.847640 3.467745 10.532123 7.686546 48 H 6.028863 6.828322 4.173098 11.315466 6.889996 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332633 1.550277 0.000000 14 C 4.757845 2.549512 1.560284 0.000000 15 C 5.823318 3.914569 2.549920 1.534527 0.000000 16 C 5.431425 2.956383 2.519681 1.506434 2.483362 17 C 7.213024 4.762372 4.813701 3.913962 4.678834 18 C 6.666180 4.352936 4.273116 3.670946 4.347250 19 C 10.383337 8.933466 8.947542 8.927201 9.260017 20 C 7.384694 5.330373 5.292972 4.938425 5.479175 21 C 8.370999 6.359999 6.527511 6.144262 6.769293 22 C 9.254010 7.440836 7.598717 7.344154 7.883404 23 C 9.254826 7.635217 7.637355 7.540657 7.922977 24 C 8.372449 6.804435 6.617755 6.603139 6.862442 25 C 7.391671 5.607149 5.360153 5.240012 5.551666 26 C 3.205162 2.505047 1.524031 2.531404 3.009776 27 C 3.568164 3.563117 2.535887 3.625760 3.681618 28 C 4.203032 4.693193 3.806573 4.771999 4.693540 29 C 4.523692 5.048762 4.346820 5.122783 5.147432 30 C 4.237503 4.365210 3.842852 4.415303 4.689002 31 C 3.584156 3.090221 2.554047 3.111839 3.649200 32 H 3.129568 4.454427 5.178361 6.606808 7.553484 33 H 1.081597 2.861586 3.525858 4.817418 5.837184 34 H 4.281838 2.622226 1.931534 2.536913 3.106710 35 H 4.895395 2.768315 2.165949 1.093334 2.160867 36 H 8.138395 5.720306 5.871991 4.950009 5.679427 37 H 8.606580 6.502824 6.806541 6.303109 7.046348 38 H 10.092308 8.299548 8.558213 8.276055 8.865622 39 H 8.626692 7.271589 6.969383 7.084820 7.205586 40 H 6.838766 5.127737 4.648756 4.614740 4.772486 41 H 3.859454 3.810866 2.736482 3.877216 3.825184 42 H 5.346911 6.093337 5.429671 6.175240 6.117896 43 H 4.902191 5.042143 4.687620 5.084949 5.405955 44 H 2.748667 1.091606 2.187453 2.818663 4.240888 45 H 3.314490 1.091668 2.179275 2.761067 4.184075 46 H 5.981077 4.192750 2.765394 2.163005 1.091741 47 H 6.787348 4.713554 3.502545 2.171211 1.092239 48 H 5.787569 4.240501 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738444 6.610190 5.704016 0.000000 20 C 3.595350 2.535448 1.474388 4.229740 0.000000 21 C 4.715819 3.026318 2.502251 3.721979 1.400482 22 C 5.972772 4.403668 3.774442 2.455359 2.420821 23 C 6.316135 5.196862 4.265375 1.438658 2.791083 24 C 5.538795 4.937615 3.764482 2.456426 2.420365 25 C 4.154518 3.757125 2.486618 3.724068 1.399826 26 C 3.861386 6.237257 5.764049 10.336360 6.786029 27 C 4.890334 7.259055 6.597020 10.623137 7.434016 28 C 6.140719 8.543333 7.946920 11.972649 8.815741 29 C 6.575366 8.973362 8.566074 12.990136 9.583937 30 C 5.852803 8.173533 7.947323 12.764387 9.096522 31 C 4.503731 6.807717 6.584548 11.501034 7.754060 32 H 6.771818 7.995932 7.091425 8.940764 7.186821 33 H 5.693860 7.604643 7.196166 11.288501 8.065666 34 H 2.522467 4.278900 3.262411 7.142198 3.856182 35 H 2.120274 4.255642 4.327232 9.806264 5.702964 36 H 3.489926 1.079692 2.208382 6.599956 2.934401 37 H 4.817357 2.737935 2.724186 4.589582 2.159709 38 H 6.862702 5.071779 4.650708 2.671082 3.405947 39 H 6.184729 5.877933 4.636271 2.673105 3.405342 40 H 3.772833 4.023318 2.683258 4.600322 2.149140 41 H 4.929958 7.191069 6.352616 9.895153 7.004755 42 H 7.641058 10.040341 9.644633 14.016557 10.657954 43 H 6.484417 8.709534 8.627264 13.634126 9.850259 44 H 3.351604 5.078064 4.946099 9.821049 6.065609 45 H 2.564216 3.917406 3.498407 8.054367 4.423368 46 H 2.756045 4.794594 4.179170 8.561039 5.074673 47 H 2.696663 4.495654 4.398054 9.428227 5.583243 48 H 3.437404 5.712085 5.401916 10.235637 6.524924 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407411 1.399560 0.000000 24 C 2.789411 2.426709 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043160 9.094184 9.062692 7.972199 6.755478 27 C 8.751692 9.673135 9.446130 8.242719 7.147620 28 C 10.133489 11.059474 10.815942 9.594855 8.519487 29 C 10.860032 11.885008 11.770829 10.608564 9.453302 30 C 10.304274 11.426034 11.472678 10.406439 9.166414 31 C 8.939916 10.082329 10.183445 9.165290 7.896543 32 H 7.977232 8.427347 8.140782 7.360457 6.849466 33 H 9.076999 10.046688 10.108149 9.211379 8.149055 34 H 5.175486 6.058429 5.889987 4.774825 3.598528 35 H 6.796193 8.068387 8.396185 7.547222 6.170880 36 H 2.926057 4.245389 5.259628 5.274997 4.279022 37 H 1.084881 2.136479 3.387537 3.874042 3.402142 38 H 2.150391 1.084083 2.154745 3.406645 3.874768 39 H 3.873529 3.406839 2.153875 1.084152 2.150989 40 H 3.395725 3.874526 3.393474 2.146625 1.083824 41 H 8.344006 9.150886 8.790030 7.531585 6.537543 42 H 11.939712 12.955281 12.815461 11.634119 10.498762 43 H 11.007180 12.180945 12.313828 11.297234 10.025340 44 H 7.008931 8.169865 8.493003 7.737065 6.502782 45 H 5.355599 6.449374 6.740588 6.029517 4.845816 46 H 6.432101 7.417458 7.287053 6.130026 4.898492 47 H 6.784356 7.936814 8.077361 7.109260 5.797327 48 H 7.829499 8.930508 8.921438 7.809907 6.527676 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403888 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720080 2.392787 1.384552 32 H 5.555786 5.486450 6.282406 7.062444 7.116623 33 H 3.025999 3.484088 3.852027 3.854812 3.435912 34 H 3.200846 3.615026 5.001344 5.883095 5.640079 35 H 2.739865 4.020296 4.968306 5.018288 4.062169 36 H 7.288093 8.332763 9.610348 10.006583 9.160134 37 H 8.325688 9.172515 10.535547 11.145368 10.466051 38 H 10.066706 10.690387 12.076584 12.870366 12.364810 39 H 8.213308 8.302478 9.607635 10.716254 10.653869 40 H 5.948246 6.225175 7.577997 8.564213 8.370361 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734892 3.973914 4.898675 4.949036 4.018683 45 H 3.456500 4.470858 5.686998 6.109058 5.412055 46 H 3.350401 3.701929 4.812333 5.528521 5.299710 47 H 4.010671 4.736862 5.666160 6.000060 5.444452 48 H 2.669739 3.181405 3.947208 4.292504 3.923325 31 32 33 34 35 31 C 0.000000 32 H 6.411560 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436405 4.881022 4.865393 0.000000 35 H 2.792149 7.124613 4.746491 3.537602 0.000000 36 H 7.798869 8.815263 8.533786 5.318110 5.198803 37 H 9.084043 8.440325 9.244457 5.702650 6.800884 38 H 11.008034 9.191768 10.887741 7.081043 8.937811 39 H 9.484310 7.400047 9.494050 5.053193 8.091923 40 H 7.156039 6.464333 7.559779 2.810641 5.629110 41 H 3.371465 5.128770 4.055734 3.180200 4.515090 42 H 3.388367 7.825389 4.616144 6.935452 6.025882 43 H 2.133800 7.914574 3.969331 6.558044 4.529360 44 H 2.787700 5.163009 2.714203 3.617912 2.592949 45 H 4.094693 4.590166 3.807016 2.510096 3.091213 46 H 4.293685 7.291116 6.156091 2.657879 3.062331 47 H 4.447394 8.528197 6.766035 3.933970 2.517889 48 H 3.119821 7.773038 5.643904 3.751405 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309966 0.000000 38 H 4.712104 2.466653 0.000000 39 H 6.289126 4.958116 4.298250 0.000000 40 H 4.746979 4.295628 4.958570 2.481847 0.000000 41 H 8.267787 8.877796 10.191156 7.486514 5.567720 42 H 11.068906 12.228504 13.944773 11.703278 9.590523 43 H 9.643797 11.082716 13.086149 11.599339 9.274035 44 H 5.965950 7.004330 8.971576 8.267336 6.075479 45 H 4.824920 5.459899 7.269943 6.604485 4.538303 46 H 5.807215 6.867831 8.445834 6.358043 4.011263 47 H 5.388635 6.974389 8.872138 7.525381 5.128613 48 H 6.710546 8.108401 9.923070 8.076493 5.683555 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957130 2.531498 0.000000 44 H 4.466631 5.945758 4.491571 0.000000 45 H 4.550930 7.164020 6.059297 1.779293 0.000000 46 H 3.530805 6.493107 6.136218 4.755740 4.369443 47 H 4.902377 6.922411 6.029085 4.927153 4.844571 48 H 3.520054 5.196635 4.635354 4.446891 4.747877 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367503 0.0722973 0.0649764 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215800494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000048 0.000028 -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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2973. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2578 2506. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2973. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000302 -0.000004108 -0.000002003 2 9 -0.000001185 -0.000001921 -0.000000474 3 9 0.000001868 0.000004335 0.000001623 4 8 0.000000750 0.000001483 0.000000353 5 7 -0.000002434 0.000000960 0.000001601 6 7 -0.000003254 0.000001785 0.000001964 7 7 -0.000004305 0.000003655 0.000002821 8 7 0.000000984 -0.000001211 -0.000000629 9 7 0.000001369 0.000001467 0.000000552 10 6 -0.000004078 0.000002983 0.000002589 11 6 -0.000003016 0.000001940 0.000001617 12 6 -0.000002200 0.000000068 0.000000641 13 6 0.000000508 -0.000000425 0.000000002 14 6 0.000000501 -0.000001580 -0.000001155 15 6 0.000002892 -0.000001285 -0.000001683 16 6 0.000000698 -0.000002297 -0.000001281 17 6 0.000000136 -0.000004130 -0.000002111 18 6 0.000000388 -0.000002142 -0.000001220 19 6 0.000001107 0.000000898 0.000000130 20 6 0.000000511 -0.000001396 -0.000000974 21 6 -0.000000277 -0.000002166 -0.000000936 22 6 -0.000000412 -0.000001300 -0.000000477 23 6 0.000000951 0.000000116 -0.000000281 24 6 0.000001841 0.000000911 -0.000000464 25 6 0.000001491 0.000000158 -0.000000470 26 6 0.000000193 0.000000795 0.000000400 27 6 0.000000927 0.000002357 0.000000772 28 6 0.000001532 0.000002788 0.000000774 29 6 0.000000339 0.000001833 0.000000941 30 6 -0.000000232 0.000000357 0.000000062 31 6 -0.000000252 -0.000000283 -0.000000065 32 1 -0.000004119 0.000004170 0.000003329 33 1 -0.000003561 0.000001246 0.000001810 34 1 0.000000732 0.000000812 0.000000256 35 1 0.000000306 -0.000002524 -0.000001262 36 1 -0.000000274 -0.000004929 -0.000002370 37 1 -0.000000844 -0.000003525 -0.000001436 38 1 -0.000000614 -0.000002104 -0.000000792 39 1 0.000002414 0.000002139 0.000000298 40 1 0.000002084 0.000000737 -0.000000193 41 1 0.000001529 0.000002962 0.000001037 42 1 0.000000754 0.000002371 0.000000894 43 1 -0.000000687 -0.000000534 -0.000000033 44 1 -0.000002564 -0.000001358 0.000000332 45 1 -0.000002232 -0.000000920 0.000000153 46 1 0.000003434 -0.000000223 -0.000001124 47 1 0.000003530 -0.000002224 -0.000002200 48 1 0.000003072 -0.000000740 -0.000001319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004929 RMS 0.000001859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000115 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= 3.23D-11 DEPred=-7.07D-11 R=-4.57D-01 Trust test=-4.57D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.57737192D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616921D-03 Quartic linear search produced a step of -0.69951. Iteration 1 RMS(Cart)= 0.00004066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 0.00000 -0.00000 2.53491 R5 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 0.00000 2.49305 R11 2.56919 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 0.00000 2.62039 R46 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 0.00000 -0.00000 1.56156 A2 1.87388 0.00000 -0.00000 0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 -0.00000 0.00000 1.91388 A4 2.10639 -0.00000 -0.00000 0.00000 0.00000 2.10639 A5 2.26040 0.00000 -0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 -0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 -0.00000 0.00000 0.00000 1.92699 A13 2.14271 -0.00000 -0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85649 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91876 -0.00000 -0.00000 0.00000 -0.00000 1.91876 A20 1.90534 -0.00000 -0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92152 0.00000 0.00000 -0.00000 -0.00000 1.92152 A25 1.90483 -0.00000 -0.00000 -0.00000 -0.00000 1.90483 A26 1.92530 -0.00000 -0.00000 0.00000 0.00000 1.92530 A27 1.93659 -0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92828 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 0.00000 -0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 -0.00000 0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 -0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 0.00000 -0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 -0.00000 0.00000 0.00000 1.92619 A35 1.92814 -0.00000 -0.00000 0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 -0.00000 0.00000 1.89784 A38 1.89472 0.00000 -0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 0.00000 -0.00000 -0.00000 -0.00000 1.98745 A40 2.13260 -0.00000 -0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 0.00000 0.00000 -0.00000 0.00000 1.92616 A43 2.11156 -0.00000 -0.00000 0.00000 0.00000 2.11156 A44 2.24517 -0.00000 -0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 0.00000 -0.00000 0.00000 -0.00000 1.99403 A46 2.08461 0.00000 0.00000 -0.00000 0.00000 2.08461 A47 2.20444 -0.00000 -0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 -0.00000 0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 -0.00000 0.00000 2.09050 A50 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 -0.00000 0.00000 0.00000 2.08045 A54 2.08749 -0.00000 -0.00000 0.00000 -0.00000 2.08748 A55 2.10443 0.00000 0.00000 -0.00000 0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.535492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963341 7.934011 6.651647 2 9 0 -2.033489 10.791873 2.892923 3 9 0 2.330459 9.570827 -0.073256 4 8 0 1.107542 8.410841 4.416133 5 7 0 1.139973 11.152639 5.064386 6 7 0 2.168731 10.875943 5.890117 7 7 0 2.738503 12.508567 4.434592 8 7 0 -0.478880 7.355812 6.488332 9 7 0 3.707002 4.241638 12.056702 10 6 0 3.100263 11.713557 5.476462 11 6 0 1.500053 12.121412 4.200876 12 6 0 -0.086709 10.387086 5.130326 13 6 0 -0.047049 9.169789 4.171172 14 6 0 -1.327770 8.298334 4.357739 15 6 0 -1.293603 7.068914 3.440061 16 6 0 -1.457883 7.852547 5.790809 17 6 0 -2.195265 7.250151 8.027598 18 6 0 -0.874471 7.014125 7.766726 19 6 0 2.936075 4.713964 11.333909 20 6 0 0.108865 6.431824 8.698281 21 6 0 -0.140691 6.388315 10.075662 22 6 0 0.780900 5.823558 10.942998 23 6 0 1.975857 5.299534 10.436789 24 6 0 2.241265 5.346934 9.064412 25 6 0 1.310550 5.910753 8.204365 26 6 0 0.048640 9.668728 2.734309 27 6 0 1.163749 9.371499 1.952162 28 6 0 1.248254 9.869674 0.660851 29 6 0 0.260989 10.664936 0.101222 30 6 0 -0.856139 10.968302 0.872954 31 6 0 -0.940069 10.468412 2.161383 32 1 0 4.072559 11.757414 5.945557 33 1 0 0.833742 12.504644 3.439946 34 1 0 1.010900 8.011566 5.298152 35 1 0 -2.196966 8.913808 4.110619 36 1 0 -2.752085 7.042119 8.928935 37 1 0 -1.053348 6.815334 10.477753 38 1 0 0.587768 5.792844 12.009298 39 1 0 3.170475 4.940986 8.680796 40 1 0 1.505569 5.945943 7.138812 41 1 0 1.961116 8.762118 2.357499 42 1 0 0.371503 11.034060 -0.911213 43 1 0 -1.661406 11.585844 0.492815 44 1 0 -0.929930 11.037470 4.890366 45 1 0 -0.180565 10.044682 6.162648 46 1 0 -0.400352 6.477149 3.649380 47 1 0 -2.176665 6.447442 3.604258 48 1 0 -1.273985 7.375088 2.391697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812484 0.000000 3 F 8.713656 5.416014 0.000000 4 O 4.668723 4.225583 4.795384 0.000000 5 N 5.451252 3.862158 5.505883 2.817577 0.000000 6 N 5.964315 5.162256 6.106661 3.061940 1.347863 7 N 7.638908 5.300537 5.396065 4.410412 2.188717 8 N 2.556078 5.210594 7.473495 2.814930 4.366257 9 N 9.345679 12.642533 13.320323 9.083927 10.160908 10 C 7.241086 5.820617 5.998605 4.000397 2.080186 11 C 6.592609 3.995540 5.046114 3.737478 1.346784 12 C 4.075170 2.993289 5.795364 2.416992 1.447469 13 C 4.023016 2.865488 4.881449 1.403242 2.477609 14 C 2.840746 2.976821 5.885201 2.438608 3.838770 15 C 3.721653 3.834998 5.633542 2.918730 5.023697 16 C 1.736111 4.167577 7.189666 2.963585 4.262294 17 C 1.717803 6.239780 9.565122 5.029753 5.927381 18 C 2.540270 6.274445 8.847238 4.135899 5.337408 19 C 8.191178 11.527697 12.412869 8.053947 9.164576 20 C 3.985440 7.569801 9.577509 4.821893 6.046029 21 C 4.698980 8.635146 10.919502 6.138320 7.032196 22 C 6.073636 9.869582 11.738868 7.028563 7.942678 23 C 6.757473 10.156306 11.350363 6.832459 7.988758 24 C 6.293039 9.274058 10.067086 5.681492 7.135774 25 C 4.977012 7.951059 9.107984 4.543385 6.112768 26 C 5.237061 2.371049 3.619214 2.352038 2.970228 27 C 6.417507 3.622820 2.345904 2.645217 3.585939 28 C 7.574560 4.074608 1.341414 4.031146 4.587901 29 C 7.795019 3.615845 2.347386 4.941260 5.063937 30 C 6.858608 2.344686 3.605920 4.790696 4.646132 31 C 5.538888 1.354749 4.061480 3.675623 3.636229 32 H 8.038711 6.894539 6.636429 4.725465 3.121263 33 H 6.754520 3.384351 4.815603 4.217479 2.135532 34 H 4.199114 4.773210 5.746699 0.972994 3.152403 35 H 2.829162 2.244245 6.199521 3.356499 4.130035 36 H 2.454821 7.142162 10.642653 6.093891 6.854140 37 H 4.420249 8.619930 11.417824 6.630108 7.275123 38 H 6.774909 10.722386 12.778820 8.048616 8.790002 39 H 7.120347 9.737227 9.938535 5.872217 7.469002 40 H 4.915375 7.350887 8.113825 3.694202 5.616635 41 H 6.586027 4.512588 2.588241 2.256094 3.703526 42 H 8.827703 4.507116 2.584710 5.983615 6.025976 43 H 7.277508 2.555260 4.507296 5.756748 5.379094 44 H 4.107107 2.295199 6.117084 3.357882 2.080395 45 H 3.526740 3.831805 6.739161 2.716426 2.043910 46 H 4.207727 4.675062 5.557535 2.569205 5.122016 47 H 3.480708 4.404608 6.602561 3.911533 5.938934 48 H 4.616653 3.535886 4.887666 3.292839 5.219228 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445113 6.412510 0.000000 9 N 9.187331 11.286127 7.630624 0.000000 10 C 1.319266 1.359560 5.729231 9.974832 0.000000 11 C 2.202693 1.318435 5.644429 11.343520 2.086656 12 C 2.429665 3.600910 3.344638 10.006671 3.469312 13 C 3.282592 4.356160 2.974260 10.028018 4.252072 14 C 4.606274 5.853763 2.479594 10.053841 5.702873 15 C 5.699474 6.843742 3.168287 10.355967 6.710120 16 C 4.722617 6.413073 1.300666 8.886851 5.981882 17 C 6.062974 8.056221 2.307917 7.753811 7.380577 18 C 5.262735 7.371946 1.381134 6.861521 6.567228 19 C 8.257946 10.411314 6.490061 1.157518 9.128579 20 C 5.646151 7.875332 2.466388 5.387253 6.872066 21 C 6.556754 8.807322 3.730866 4.830888 7.746912 22 C 7.279030 9.533148 4.876361 3.507831 8.363885 23 C 7.197622 9.411596 5.083731 2.596175 8.185892 24 C 6.375841 8.542334 4.250996 3.510535 7.358339 25 C 5.544847 7.731842 2.869673 4.834194 6.657107 26 C 3.988894 4.265093 4.440782 11.390519 4.584008 27 C 4.333685 4.299245 5.228581 11.614014 4.653602 28 C 5.404172 4.840013 6.577388 12.945487 5.479046 29 C 6.098795 5.321198 7.231382 14.002402 6.168815 30 C 5.859206 5.289531 6.687666 13.825573 6.115620 31 C 4.871773 4.781381 5.350090 12.581149 5.372561 32 H 2.098721 2.151035 6.354865 9.693637 1.080432 33 H 3.230820 2.148826 6.125855 12.279306 3.148068 34 H 3.145735 4.894217 2.016430 8.195079 4.254641 35 H 5.106456 6.114418 3.321550 10.946517 6.145304 36 H 6.938808 8.956994 3.349986 7.703598 8.245720 37 H 6.922192 9.127477 4.066646 5.637191 8.139902 38 H 8.110592 10.349046 5.836237 3.483979 9.167629 39 H 6.634387 8.688218 4.894494 3.489082 7.492691 40 H 5.128735 7.204232 2.519701 5.651247 6.210622 41 H 4.121984 4.353680 4.999506 10.842389 4.442587 42 H 7.036556 6.029469 8.306981 15.014305 6.979272 43 H 6.656184 5.978983 7.432212 14.713282 6.893950 44 H 3.259953 3.978600 4.038756 10.910584 4.128324 45 H 2.506882 4.192596 2.724901 9.139385 3.744306 46 H 5.565112 6.844485 2.972854 9.620339 6.558392 47 H 6.612052 7.847648 3.467779 10.532184 7.686552 48 H 6.028865 6.828330 4.173126 11.315522 6.890002 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332640 1.550278 0.000000 14 C 4.757848 2.549511 1.560284 0.000000 15 C 5.823324 3.914570 2.549921 1.534528 0.000000 16 C 5.431435 2.956391 2.519683 1.506435 2.483363 17 C 7.213069 4.762411 4.813716 3.913962 4.678818 18 C 6.666186 4.352935 4.273116 3.670948 4.347264 19 C 10.383285 8.933420 8.947525 8.927207 9.260066 20 C 7.384678 5.330352 5.292965 4.938429 5.479204 21 C 8.370995 6.359987 6.527509 6.144263 6.769315 22 C 9.253992 7.440813 7.598710 7.344157 7.883435 23 C 9.254783 7.635175 7.637340 7.540662 7.923022 24 C 8.372391 6.804383 6.617734 6.603146 6.862495 25 C 7.391625 5.607103 5.360134 5.240019 5.551715 26 C 3.205165 2.505046 1.524031 2.531404 3.009773 27 C 3.568170 3.563115 2.535887 3.625762 3.681619 28 C 4.203035 4.693191 3.806573 4.772000 4.693538 29 C 4.523690 5.048760 4.346820 5.122782 5.147424 30 C 4.237496 4.365209 3.842853 4.415302 4.688991 31 C 3.584151 3.090220 2.554047 3.111837 3.649190 32 H 3.129567 4.454426 5.178361 6.606811 7.553492 33 H 1.081597 2.861584 3.525868 4.817418 5.837188 34 H 4.281835 2.622214 1.931533 2.536925 3.106740 35 H 4.895388 2.768309 2.165949 1.093334 2.160867 36 H 8.138455 5.720356 5.872011 4.950008 5.679404 37 H 8.606597 6.502829 6.806545 6.303108 7.046357 38 H 10.092298 8.299532 8.558210 8.276056 8.865649 39 H 8.626616 7.271526 6.969357 7.084829 7.205649 40 H 6.838707 5.127681 4.648730 4.614750 4.772546 41 H 3.859466 3.810863 2.736482 3.877219 3.825190 42 H 5.346908 6.093335 5.429672 6.175240 6.117887 43 H 4.902181 5.042143 4.687620 5.084946 5.405941 44 H 2.748662 1.091606 2.187454 2.818659 4.240883 45 H 3.314489 1.091668 2.179276 2.761070 4.184081 46 H 5.981086 4.192753 2.765393 2.163005 1.091741 47 H 6.787352 4.713554 3.502546 2.171211 1.092239 48 H 5.787574 4.240501 2.809422 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431016 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026319 2.502251 3.721979 1.400483 22 C 5.972772 4.403668 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791083 24 C 5.538797 4.937613 3.764482 2.456426 2.420365 25 C 4.154520 3.757123 2.486618 3.724068 1.399826 26 C 3.861388 6.237269 5.764049 10.336348 6.786024 27 C 4.890336 7.259064 6.597022 10.623133 7.434015 28 C 6.140721 8.543341 7.946922 11.972646 8.815741 29 C 6.575367 8.973370 8.566075 12.990128 9.583934 30 C 5.852805 8.173545 7.947323 12.764373 9.096516 31 C 4.503733 6.807730 6.584547 11.501017 7.754053 32 H 6.771833 7.995995 7.091442 8.940700 7.186812 33 H 5.693866 7.604678 7.196167 11.288452 8.065648 34 H 2.522477 4.278917 3.262418 7.142188 3.856181 35 H 2.120273 4.255641 4.327229 9.806260 5.702959 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817354 2.737937 2.724185 4.589582 2.159709 38 H 6.862701 5.071780 4.650708 2.671082 3.405947 39 H 6.184732 5.877931 4.636271 2.673105 3.405342 40 H 3.772838 4.023317 2.683259 4.600322 2.149140 41 H 4.929959 7.191076 6.352619 9.895153 7.004757 42 H 7.641059 10.040349 9.644634 14.016550 10.657951 43 H 6.484418 8.709546 8.627263 13.634108 9.850252 44 H 3.351607 5.078099 4.946093 9.820997 6.065583 45 H 2.564227 3.917456 3.498406 8.054312 4.423341 46 H 2.756050 4.794584 4.179194 8.561107 5.074717 47 H 2.696660 4.495623 4.398065 9.428285 5.583275 48 H 3.437404 5.712070 5.401929 10.235689 6.524953 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043160 9.094180 9.062682 7.972183 6.755464 27 C 8.751697 9.673138 9.446126 8.242710 7.147611 28 C 10.133494 11.059477 10.815939 9.594847 8.519480 29 C 10.860032 11.885006 11.770822 10.608554 9.453293 30 C 10.304270 11.426026 11.472666 10.406425 9.166402 31 C 8.939911 10.082319 10.183430 9.165273 7.896528 32 H 7.977247 8.427342 8.140733 7.360377 6.849405 33 H 9.076989 10.046666 10.108107 9.211327 8.149014 34 H 5.175492 6.058430 5.889979 4.774807 3.598511 35 H 6.796185 8.068379 8.396180 7.547222 6.170880 36 H 2.926059 4.245389 5.259625 5.274993 4.279017 37 H 1.084880 2.136479 3.387538 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344015 9.150894 8.790030 7.531577 6.537535 42 H 11.939712 12.955280 12.815455 11.634110 10.498754 43 H 11.007173 12.180934 12.313813 11.297218 10.025327 44 H 7.008912 8.169834 8.492957 7.737011 6.502735 45 H 5.355585 6.449345 6.740538 6.029455 4.845760 46 H 6.432139 7.417506 7.287116 6.130098 4.898558 47 H 6.784376 7.936846 8.077413 7.109325 5.797386 48 H 7.829520 8.930540 8.921484 7.809962 6.527725 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555776 5.486435 6.282386 7.062424 7.116605 33 H 3.026009 3.484107 3.852045 3.854822 3.435912 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739868 4.020301 4.968311 5.018292 4.062171 36 H 7.288108 8.332774 9.610358 10.006595 9.160150 37 H 8.325692 9.172524 10.535555 11.145372 10.466050 38 H 10.066704 10.690392 12.076590 12.870366 12.364804 39 H 8.213287 8.302463 9.607622 10.716240 10.653851 40 H 5.948228 6.225159 7.577985 8.564201 8.370348 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734892 3.973914 4.898676 4.949037 4.018685 45 H 3.456499 4.470855 5.686996 6.109057 5.412055 46 H 3.350391 3.701921 4.812321 5.528504 5.299692 47 H 4.010670 4.736866 5.666162 6.000056 5.444445 48 H 2.669738 3.181414 3.947211 4.292496 3.923310 31 32 33 34 35 31 C 0.000000 32 H 6.411547 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436404 4.881011 4.865394 0.000000 35 H 2.792150 7.124608 4.746482 3.537609 0.000000 36 H 7.798887 8.815346 8.533835 5.318127 5.198803 37 H 9.084042 8.440372 9.244462 5.702663 6.800872 38 H 11.008026 9.191779 10.887724 7.081049 8.937801 39 H 9.484289 7.399931 9.493985 5.053168 8.091925 40 H 7.156023 6.464247 7.559730 2.810610 5.629115 41 H 3.371464 5.128757 4.055757 3.180201 4.515095 42 H 3.388367 7.825366 4.616153 6.935453 6.025886 43 H 2.133800 7.914556 3.969325 6.558044 4.529361 44 H 2.787701 5.163008 2.714195 3.617901 2.592938 45 H 4.094694 4.590168 3.807012 2.510080 3.091209 46 H 4.293670 7.291129 6.156098 2.657916 3.062330 47 H 4.447387 8.528205 6.766036 3.933997 2.517891 48 H 3.119807 7.773045 5.643907 3.751437 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309973 0.000000 38 H 4.712106 2.466653 0.000000 39 H 6.289121 4.958116 4.298251 0.000000 40 H 4.746974 4.295629 4.958571 2.481846 0.000000 41 H 8.267795 8.877809 10.191168 7.486500 5.567704 42 H 11.068917 12.228508 13.944774 11.703265 9.590513 43 H 9.643814 11.082712 13.086138 11.599321 9.274023 44 H 5.965997 7.004325 8.971550 8.267273 6.075427 45 H 4.824981 5.459906 7.269922 6.604411 4.538238 46 H 5.807197 6.867856 8.445879 6.358124 4.011340 47 H 5.388593 6.974390 8.872163 7.525460 5.128686 48 H 6.710523 8.108409 9.923097 8.076560 5.683615 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466631 5.945760 4.491573 0.000000 45 H 4.550926 7.164019 6.059298 1.779292 0.000000 46 H 3.530803 6.493089 6.136198 4.755736 4.369452 47 H 4.902384 6.922406 6.029075 4.927147 4.844575 48 H 3.520071 5.196626 4.635334 4.446882 4.747881 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722976 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1214244547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000013 0.000021 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000060 -0.000021 0.000017 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2261 262. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1611 1394. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000195 -0.000004199 -0.000002065 2 9 -0.000001194 -0.000001803 -0.000000488 3 9 0.000001936 0.000004332 0.000001540 4 8 0.000000784 0.000001430 0.000000433 5 7 -0.000002852 0.000001089 0.000001588 6 7 -0.000003019 0.000002048 0.000001883 7 7 -0.000003963 0.000003302 0.000002932 8 7 0.000000771 -0.000001387 -0.000000646 9 7 0.000001223 0.000001612 0.000000419 10 6 -0.000003798 0.000003106 0.000002670 11 6 -0.000003507 0.000001732 0.000001911 12 6 -0.000001969 -0.000000368 0.000000427 13 6 0.000000001 0.000000017 0.000000028 14 6 0.000000949 -0.000001464 -0.000001071 15 6 0.000002991 -0.000001179 -0.000001453 16 6 0.000000812 -0.000002297 -0.000001150 17 6 0.000000141 -0.000004055 -0.000001921 18 6 0.000000506 -0.000002179 -0.000001518 19 6 0.000001378 0.000000678 0.000000359 20 6 0.000000523 -0.000001456 -0.000000840 21 6 -0.000000215 -0.000002211 -0.000001210 22 6 -0.000000311 -0.000001400 -0.000000632 23 6 0.000000811 0.000000197 -0.000000280 24 6 0.000001744 0.000001010 -0.000000392 25 6 0.000001329 0.000000218 -0.000000420 26 6 0.000000218 0.000000587 0.000000282 27 6 0.000001052 0.000002245 0.000000729 28 6 0.000001186 0.000002832 0.000000999 29 6 0.000000624 0.000001838 0.000000766 30 6 -0.000000203 0.000000323 0.000000129 31 6 -0.000000400 -0.000000268 -0.000000067 32 1 -0.000004078 0.000004188 0.000003317 33 1 -0.000003564 0.000001377 0.000001704 34 1 0.000000599 0.000000759 0.000000185 35 1 0.000000216 -0.000002543 -0.000001373 36 1 -0.000000282 -0.000004896 -0.000002353 37 1 -0.000000887 -0.000003518 -0.000001430 38 1 -0.000000585 -0.000002138 -0.000000782 39 1 0.000002433 0.000002182 0.000000351 40 1 0.000002093 0.000000797 -0.000000196 41 1 0.000001491 0.000003020 0.000001009 42 1 0.000000728 0.000002364 0.000000936 43 1 -0.000000718 -0.000000519 -0.000000032 44 1 -0.000002642 -0.000001253 0.000000205 45 1 -0.000002198 -0.000000909 0.000000213 46 1 0.000003443 -0.000000208 -0.000001146 47 1 0.000003484 -0.000002279 -0.000002206 48 1 0.000003118 -0.000000755 -0.000001345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004896 RMS 0.000001855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000471 RMS 0.000000114 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= -3.46D-11 DEPred=-2.54D-11 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.59248913D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06283 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -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 0.000046 0.000004 NO Predicted change in Energy=-4.931715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963359 7.933959 6.651624 2 9 0 -2.033478 10.791905 2.892951 3 9 0 2.330417 9.570809 -0.073286 4 8 0 1.107537 8.410825 4.416118 5 7 0 1.140000 11.152611 5.064392 6 7 0 2.168755 10.875896 5.890120 7 7 0 2.738551 12.508518 4.434602 8 7 0 -0.478881 7.355822 6.488331 9 7 0 3.707018 4.241722 12.056731 10 6 0 3.100300 11.713497 5.476466 11 6 0 1.500095 12.121383 4.200886 12 6 0 -0.086692 10.387076 5.130332 13 6 0 -0.047049 9.169784 4.171168 14 6 0 -1.327776 8.298339 4.357736 15 6 0 -1.293624 7.068924 3.440049 16 6 0 -1.457889 7.852542 5.790803 17 6 0 -2.195283 7.250099 8.027575 18 6 0 -0.874479 7.014110 7.766716 19 6 0 2.936087 4.714030 11.333931 20 6 0 0.108861 6.431827 8.698278 21 6 0 -0.140725 6.388275 10.075653 22 6 0 0.780871 5.823537 10.942997 23 6 0 1.975863 5.299578 10.436802 24 6 0 2.241301 5.347023 9.064433 25 6 0 1.310579 5.910820 8.204377 26 6 0 0.048634 9.668732 2.734308 27 6 0 1.163729 9.371490 1.952146 28 6 0 1.248226 9.869671 0.660836 29 6 0 0.260967 10.664951 0.101223 30 6 0 -0.856148 10.968330 0.872970 31 6 0 -0.940070 10.468434 2.161397 32 1 0 4.072598 11.757335 5.945560 33 1 0 0.833786 12.504629 3.439960 34 1 0 1.010897 8.011552 5.298137 35 1 0 -2.196969 8.913821 4.110623 36 1 0 -2.752108 7.042043 8.928903 37 1 0 -1.053410 6.815243 10.477734 38 1 0 0.587715 5.792789 12.009291 39 1 0 3.170537 4.941125 8.680827 40 1 0 1.505622 5.946043 7.138830 41 1 0 1.961090 8.762093 2.357469 42 1 0 0.371476 11.034078 -0.911212 43 1 0 -1.661409 11.585887 0.492843 44 1 0 -0.929906 11.037472 4.890381 45 1 0 -0.180547 10.044662 6.162651 46 1 0 -0.400378 6.477149 3.649363 47 1 0 -2.176691 6.447460 3.604244 48 1 0 -1.274005 7.375106 2.391688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812501 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668735 4.225583 4.795387 0.000000 5 N 5.451293 3.862153 5.505900 2.817571 0.000000 6 N 5.964351 5.162252 6.106685 3.061934 1.347863 7 N 7.638950 5.300538 5.396088 4.410401 2.188717 8 N 2.556079 5.210585 7.473496 2.814929 4.366233 9 N 9.345680 12.642510 13.320342 9.083926 10.160845 10 C 7.241124 5.820615 5.998631 4.000385 2.080186 11 C 6.592652 3.995540 5.046128 3.737467 1.346785 12 C 4.075209 2.993282 5.795372 2.416991 1.447469 13 C 4.023033 2.865487 4.881450 1.403242 2.477608 14 C 2.840744 2.976824 5.885194 2.438608 3.838770 15 C 3.721629 3.835008 5.633526 2.918729 5.023696 16 C 1.736112 4.167578 7.189662 2.963587 4.262295 17 C 1.717803 6.239786 9.565124 5.029764 5.927408 18 C 2.540271 6.274440 8.847242 4.135905 5.337403 19 C 8.191179 11.527675 12.412886 8.053946 9.164517 20 C 3.985440 7.569790 9.577518 4.821897 6.046005 21 C 4.698977 8.635143 10.919525 6.138340 7.032204 22 C 6.073633 9.869574 11.738894 7.028580 7.942670 23 C 6.757474 10.156286 11.350377 6.832458 7.988707 24 C 6.293042 9.274032 10.067085 5.681474 7.135688 25 C 4.977016 7.951035 9.107980 4.543365 6.112690 26 C 5.237070 2.371049 3.619214 2.352039 2.970231 27 C 6.417511 3.622820 2.345904 2.645220 3.585949 28 C 7.574561 4.074608 1.341414 4.031149 4.587914 29 C 7.795021 3.615845 2.347386 4.941262 5.063947 30 C 6.858615 2.344687 3.605920 4.790697 4.646137 31 C 5.538899 1.354749 4.061480 3.675624 3.636231 32 H 8.038746 6.894537 6.636459 4.725453 3.121262 33 H 6.754563 3.384353 4.815610 4.217469 2.135532 34 H 4.199127 4.773207 5.746703 0.972994 3.152390 35 H 2.829164 2.244250 6.199512 3.356499 4.130039 36 H 2.454820 7.142171 10.642655 6.093903 6.854175 37 H 4.420243 8.619936 11.417856 6.630141 7.275168 38 H 6.774905 10.722382 12.778854 8.048641 8.790013 39 H 7.120352 9.737192 9.938525 5.872184 7.468885 40 H 4.915382 7.350857 8.113805 3.694156 5.616522 41 H 6.586029 4.512588 2.588241 2.256097 3.703539 42 H 8.827703 4.507116 2.584710 5.983617 6.025987 43 H 7.277516 2.555261 4.507296 5.756749 5.379097 44 H 4.107153 2.295191 6.117091 3.357882 2.080396 45 H 3.526784 3.831796 6.739168 2.716424 2.043910 46 H 4.207700 4.675072 5.557525 2.569207 5.122013 47 H 3.480668 4.404617 6.602542 3.911533 5.938933 48 H 4.616632 3.535899 4.887644 3.292837 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445082 6.412484 0.000000 9 N 9.187252 11.286040 7.630626 0.000000 10 C 1.319265 1.359560 5.729200 9.974739 0.000000 11 C 2.202693 1.318435 5.644406 11.343450 2.086656 12 C 2.429664 3.600910 3.344618 10.006629 3.469311 13 C 3.282591 4.356158 2.974253 10.028007 4.252068 14 C 4.606271 5.853762 2.479596 10.053846 5.702869 15 C 5.699469 6.843738 3.168303 10.355999 6.710113 16 C 4.722613 6.413072 1.300666 8.886852 5.981878 17 C 6.062998 8.056248 2.307917 7.753811 7.380601 18 C 5.262725 7.371939 1.381134 6.861522 6.567218 19 C 8.257873 10.411235 6.490063 1.157518 9.128494 20 C 5.646119 7.875302 2.466389 5.387254 6.872031 21 C 6.556762 8.807330 3.730868 4.830889 7.746919 22 C 7.279019 9.533137 4.876363 3.507832 8.363871 23 C 7.197558 9.411531 5.083732 2.596176 8.185819 24 C 6.375732 8.542225 4.250996 3.510537 7.358218 25 C 5.544748 7.731748 2.869671 4.834195 6.657001 26 C 3.988899 4.265096 4.440779 11.390513 4.584012 27 C 4.333700 4.299256 5.228581 11.614021 4.653615 28 C 5.404190 4.840030 6.577388 12.945497 5.479066 29 C 6.098810 5.321215 7.231380 14.002404 6.168832 30 C 5.859213 5.289543 6.687662 13.825565 6.115630 31 C 4.871775 4.781386 5.350085 12.581137 5.372565 32 H 2.098720 2.151035 6.354831 9.693529 1.080432 33 H 3.230820 2.148826 6.125836 12.279244 3.148068 34 H 3.145719 4.894200 2.016428 8.195077 4.254621 35 H 5.106456 6.114423 3.321548 10.946516 6.145305 36 H 6.938841 8.957032 3.349986 7.703598 8.245755 37 H 6.922243 9.127529 4.066650 5.637191 8.139955 38 H 8.110605 10.349059 5.836240 3.483979 9.167642 39 H 6.634238 8.688066 4.894492 3.489083 7.492522 40 H 5.128593 7.204099 2.519698 5.651248 6.210472 41 H 4.122003 4.353691 4.999508 10.842403 4.442603 42 H 7.036573 6.029490 8.306979 15.014309 6.979292 43 H 6.656189 5.978993 7.432207 14.713269 6.893958 44 H 3.259952 3.978603 4.038739 10.910539 4.128325 45 H 2.506879 4.192597 2.724873 9.139336 3.744305 46 H 5.565107 6.844479 2.972873 9.620379 6.558383 47 H 6.612048 7.847644 3.467800 10.532229 7.686546 48 H 6.028861 6.828326 4.173138 11.315554 6.889996 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332637 1.550279 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823322 3.914571 2.549921 1.534528 0.000000 16 C 5.431436 2.956394 2.519685 1.506435 2.483362 17 C 7.213097 4.762436 4.813727 3.913961 4.678804 18 C 6.666182 4.352933 4.273118 3.670949 4.347268 19 C 10.383221 8.933381 8.947515 8.927211 9.260095 20 C 7.384654 5.330335 5.292962 4.938431 5.479218 21 C 8.371004 6.359995 6.527520 6.144267 6.769321 22 C 9.253983 7.440808 7.598717 7.344161 7.883448 23 C 9.254729 7.635142 7.637332 7.540666 7.923048 24 C 8.372301 6.804325 6.617710 6.603148 6.862531 25 C 7.391546 5.607048 5.360110 5.240020 5.551748 26 C 3.205166 2.505047 1.524031 2.531403 3.009772 27 C 3.568177 3.563120 2.535888 3.625757 3.681609 28 C 4.203046 4.693197 3.806574 4.771995 4.693528 29 C 4.523701 5.048763 4.346820 5.122778 5.147418 30 C 4.237504 4.365209 3.842853 4.415301 4.688992 31 C 3.584154 3.090218 2.554047 3.111837 3.649194 32 H 3.129567 4.454425 5.178357 6.606805 7.553484 33 H 1.081597 2.861585 3.525865 4.817420 5.837187 34 H 4.281820 2.622208 1.931531 2.536926 3.106743 35 H 4.895394 2.768312 2.165949 1.093334 2.160867 36 H 8.138492 5.720387 5.872024 4.950007 5.679385 37 H 8.606644 6.502864 6.806570 6.303112 7.046351 38 H 10.092310 8.299541 8.558224 8.276061 8.865657 39 H 8.626491 7.271447 6.969322 7.084831 7.205694 40 H 6.838594 5.127602 4.648690 4.614751 4.772591 41 H 3.859473 3.810872 2.736483 3.877212 3.825175 42 H 5.346920 6.093338 5.429672 6.175235 6.117881 43 H 4.902188 5.042141 4.687621 5.084947 5.405945 44 H 2.748667 1.091605 2.187456 2.818663 4.240888 45 H 3.314490 1.091668 2.179274 2.761068 4.184079 46 H 5.981082 4.192755 2.765394 2.163005 1.091741 47 H 6.787351 4.713556 3.502546 2.171211 1.092239 48 H 5.787571 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738447 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474387 4.229740 0.000000 21 C 4.715818 3.026313 2.502250 3.721980 1.400483 22 C 5.972772 4.403664 3.774441 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538798 4.937615 3.764483 2.456427 2.420365 25 C 4.154520 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237277 5.764051 10.336343 6.786024 27 C 4.890334 7.259070 6.597026 10.623139 7.434021 28 C 6.140719 8.543345 7.946926 11.972655 8.815747 29 C 6.575365 8.973373 8.566076 12.990129 9.583936 30 C 5.852804 8.173549 7.947322 12.764366 9.096513 31 C 4.503733 6.807737 6.584547 11.501006 7.754048 32 H 6.771827 7.996017 7.091429 8.940601 7.186773 33 H 5.693869 7.604706 7.196164 11.288396 8.065627 34 H 2.522480 4.278929 3.262425 7.142186 3.856185 35 H 2.120273 4.255642 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817355 2.737928 2.724184 4.589582 2.159709 38 H 6.862701 5.071774 4.650708 2.671083 3.405948 39 H 6.184732 5.877935 4.636272 2.673107 3.405343 40 H 3.772839 4.023323 2.683261 4.600322 2.149141 41 H 4.929958 7.191082 6.352625 9.895166 7.004766 42 H 7.641057 10.040351 9.644634 14.016553 10.657953 43 H 6.484417 8.709550 8.627261 13.634097 9.850247 44 H 3.351612 5.078125 4.946091 9.820955 6.065565 45 H 2.564227 3.917484 3.498402 8.054266 4.423318 46 H 2.756048 4.794567 4.179198 8.561144 5.074734 47 H 2.696660 4.495601 4.398070 9.428327 5.583294 48 H 3.437404 5.712057 5.401932 10.235718 6.524965 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789412 2.426711 1.398609 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043171 9.094189 9.062678 7.972167 6.755447 27 C 8.751716 9.673156 9.446132 8.242701 7.147601 28 C 10.133513 11.059496 10.815947 9.594841 8.519472 29 C 10.860044 11.885018 11.770823 10.608544 9.453282 30 C 10.304277 11.426031 11.472659 10.406409 9.166387 31 C 8.939916 10.082321 10.183421 9.165253 7.896510 32 H 7.977253 8.427325 8.140649 7.360239 6.849288 33 H 9.076997 10.046659 10.108060 9.211249 8.148946 34 H 5.175512 6.058446 5.889978 4.774787 3.598488 35 H 6.796183 8.068378 8.396178 7.547219 6.170878 36 H 2.926050 4.245382 5.259625 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406647 3.874769 39 H 3.873530 3.406842 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344040 9.150919 8.790042 7.531573 6.537527 42 H 11.939725 12.955293 12.815458 11.634102 10.498745 43 H 11.007175 12.180933 12.313803 11.297200 10.025311 44 H 7.008915 8.169825 8.492921 7.736955 6.502684 45 H 5.355590 6.449336 6.740497 6.029387 4.845695 46 H 6.432148 7.417524 7.287148 6.130141 4.898598 47 H 6.784379 7.936860 8.077449 7.109379 5.797436 48 H 7.829526 8.930553 8.921509 7.809995 6.527754 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555780 5.486449 6.282408 7.062443 7.116617 33 H 3.026008 3.484109 3.852051 3.854828 3.435918 34 H 3.200846 3.615030 5.001348 5.883097 5.640080 35 H 2.739866 4.020295 4.968304 5.018286 4.062168 36 H 7.288117 8.332781 9.610363 10.006598 9.160156 37 H 8.325716 9.172554 10.535584 11.145394 10.466066 38 H 10.066720 10.690419 12.076616 12.870385 12.364814 39 H 8.213260 8.302443 9.607606 10.716221 10.653827 40 H 5.948197 6.225132 7.577962 8.564179 8.370324 41 H 2.149765 1.082329 2.147898 3.406160 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409384 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973919 4.898680 4.949039 4.018683 45 H 3.456498 4.470860 5.687000 6.109058 5.412053 46 H 3.350394 3.701916 4.812316 5.528504 5.299697 47 H 4.010667 4.736854 5.666148 6.000047 5.444443 48 H 2.669735 3.181398 3.947195 4.292488 3.923311 31 32 33 34 35 31 C 0.000000 32 H 6.411552 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.880990 4.865381 0.000000 35 H 2.792149 7.124608 4.746490 3.537610 0.000000 36 H 7.798895 8.815380 8.533872 5.318140 5.198803 37 H 9.084057 8.440428 9.244505 5.702696 6.800871 38 H 11.008033 9.191793 10.887735 7.081072 8.937800 39 H 9.484261 7.399738 9.493876 5.053134 8.091922 40 H 7.155995 6.464083 7.559633 2.810557 5.629114 41 H 3.371464 5.128775 4.055758 3.180205 4.515088 42 H 3.388367 7.825389 4.616162 6.935455 6.025879 43 H 2.133801 7.914566 3.969331 6.558044 4.529359 44 H 2.787698 5.163008 2.714199 3.617897 2.592946 45 H 4.094690 4.590166 3.807013 2.510072 3.091209 46 H 4.293677 7.291117 6.156096 2.657921 3.062331 47 H 4.447389 8.528197 6.766037 3.934002 2.517889 48 H 3.119812 7.773037 5.643906 3.751438 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309954 0.000000 38 H 4.712096 2.466652 0.000000 39 H 6.289127 4.958117 4.298252 0.000000 40 H 4.746983 4.295629 4.958571 2.481845 0.000000 41 H 8.267802 8.877845 10.191202 7.486483 5.567675 42 H 11.068919 12.228530 13.944793 11.703249 9.590493 43 H 9.643819 11.082723 13.086143 11.599296 9.274000 44 H 5.966031 7.004354 8.971553 8.267198 6.075357 45 H 4.825018 5.459943 7.269929 6.604322 4.538146 46 H 5.807175 6.867853 8.445891 6.358179 4.011396 47 H 5.388564 6.974373 8.872167 7.525529 5.128757 48 H 6.710507 8.108406 9.923106 8.076602 5.683653 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945762 4.491570 0.000000 45 H 4.550934 7.164021 6.059294 1.779292 0.000000 46 H 3.530792 6.493088 6.136206 4.755741 4.369450 47 H 4.902368 6.922395 6.029077 4.927153 4.844574 48 H 3.520049 5.196617 4.635340 4.446887 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367496 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217177656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000004 -0.000019 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3303. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1278 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3303. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000367 -0.000004383 -0.000002182 2 9 -0.000001162 -0.000001820 -0.000000643 3 9 0.000002092 0.000004368 0.000001445 4 8 0.000000782 0.000001095 0.000000302 5 7 -0.000003160 0.000001453 0.000001107 6 7 -0.000002762 0.000001925 0.000001845 7 7 -0.000004174 0.000002827 0.000002784 8 7 0.000000705 -0.000001416 -0.000000973 9 7 0.000001086 0.000001618 0.000000248 10 6 -0.000003472 0.000003501 0.000002982 11 6 -0.000003863 0.000001680 0.000002255 12 6 -0.000001912 -0.000000691 0.000000315 13 6 -0.000000367 0.000000488 0.000000077 14 6 0.000001235 -0.000001516 -0.000000976 15 6 0.000002851 -0.000001102 -0.000001302 16 6 0.000000162 -0.000002251 -0.000001483 17 6 -0.000000105 -0.000003788 -0.000001876 18 6 0.000000401 -0.000002361 -0.000001002 19 6 0.000001053 0.000000936 0.000000138 20 6 0.000000690 -0.000001458 -0.000000882 21 6 -0.000000066 -0.000002348 -0.000001160 22 6 0.000000414 -0.000001591 -0.000000931 23 6 0.000000827 0.000000150 -0.000000226 24 6 0.000001433 0.000000919 0.000000317 25 6 0.000001481 0.000000168 -0.000000244 26 6 0.000000198 0.000000617 0.000000176 27 6 0.000001171 0.000002123 0.000000807 28 6 0.000000872 0.000002865 0.000001191 29 6 0.000000715 0.000001909 0.000000584 30 6 -0.000000161 0.000000151 0.000000388 31 6 -0.000000492 -0.000000226 -0.000000073 32 1 -0.000003994 0.000004255 0.000003366 33 1 -0.000003384 0.000001320 0.000001765 34 1 0.000000702 0.000000904 0.000000160 35 1 0.000000320 -0.000002460 -0.000001367 36 1 -0.000000229 -0.000004870 -0.000002333 37 1 -0.000000921 -0.000003386 -0.000001403 38 1 -0.000000538 -0.000002066 -0.000000901 39 1 0.000002283 0.000002153 0.000000376 40 1 0.000002025 0.000000763 -0.000000352 41 1 0.000001542 0.000003072 0.000001054 42 1 0.000000726 0.000002343 0.000000994 43 1 -0.000000728 -0.000000559 -0.000000027 44 1 -0.000002612 -0.000001227 0.000000068 45 1 -0.000002156 -0.000000785 0.000000405 46 1 0.000003484 -0.000000190 -0.000001211 47 1 0.000003475 -0.000002315 -0.000002204 48 1 0.000003166 -0.000000795 -0.000001395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004870 RMS 0.000001855 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 0.000000102 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= 2.41D-11 DEPred=-4.93D-11 R=-4.89D-01 Trust test=-4.89D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.23145027D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616932D-03 Quartic linear search produced a step of -0.70707. Iteration 1 RMS(Cart)= 0.00004384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 -0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06283 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 -0.00000 2.06610 R26 2.06309 0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 -0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 -0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 0.00000 1.56156 A2 1.87388 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-0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 0.00000 -0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 0.00000 -0.00000 0.00000 0.02451 D103 -0.00061 0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 -0.00000 0.00000 0.00000 -0.02332 D106 3.10530 -0.00000 -0.00000 0.00000 -0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 0.00000 0.00000 0.00205 D111 0.00938 0.00000 0.00000 -0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 -0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 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 0.000044 0.000004 NO Predicted change in Energy=-2.234063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963336 7.934028 6.651650 2 9 0 -2.033486 10.791882 2.892932 3 9 0 2.330445 9.570821 -0.073267 4 8 0 1.107547 8.410846 4.416132 5 7 0 1.139975 11.152643 5.064383 6 7 0 2.168739 10.875944 5.890106 7 7 0 2.738502 12.508571 4.434581 8 7 0 -0.478879 7.355808 6.488333 9 7 0 3.706994 4.241635 12.056710 10 6 0 3.100269 11.713558 5.476445 11 6 0 1.500050 12.121417 4.200873 12 6 0 -0.086705 10.387088 5.130328 13 6 0 -0.047046 9.169792 4.171172 14 6 0 -1.327763 8.298333 4.357739 15 6 0 -1.293586 7.068909 3.440067 16 6 0 -1.457880 7.852551 5.790811 17 6 0 -2.195264 7.250160 8.027599 18 6 0 -0.874471 7.014124 7.766726 19 6 0 2.936068 4.713959 11.333915 20 6 0 0.108862 6.431819 8.698282 21 6 0 -0.140703 6.388299 10.075662 22 6 0 0.780886 5.823541 10.942999 23 6 0 1.975850 5.299529 10.436793 24 6 0 2.241267 5.346941 9.064419 25 6 0 1.310552 5.910760 8.204370 26 6 0 0.048639 9.668731 2.734309 27 6 0 1.163744 9.371499 1.952157 28 6 0 1.248244 9.869673 0.660846 29 6 0 0.260979 10.664937 0.101220 30 6 0 -0.856145 10.968307 0.872957 31 6 0 -0.940070 10.468417 2.161387 32 1 0 4.072569 11.757412 5.945534 33 1 0 0.833734 12.504651 3.439948 34 1 0 1.010901 8.011563 5.298146 35 1 0 -2.196962 8.913800 4.110613 36 1 0 -2.752085 7.042132 8.928937 37 1 0 -1.053365 6.815309 10.477751 38 1 0 0.587748 5.792817 12.009297 39 1 0 3.170482 4.941003 8.680805 40 1 0 1.505579 5.945960 7.138819 41 1 0 1.961111 8.762115 2.357490 42 1 0 0.371490 11.034060 -0.911216 43 1 0 -1.661412 11.585851 0.492821 44 1 0 -0.929929 11.037471 4.890373 45 1 0 -0.180555 10.044681 6.162650 46 1 0 -0.400333 6.477150 3.649392 47 1 0 -2.176645 6.447433 3.604264 48 1 0 -1.273966 7.375078 2.391702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812474 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668723 4.225583 4.795386 0.000000 5 N 5.451243 3.862150 5.505890 2.817575 0.000000 6 N 5.964311 5.162249 6.106662 3.061933 1.347864 7 N 7.638900 5.300526 5.396070 4.410408 2.188717 8 N 2.556078 5.210596 7.473498 2.814936 4.366265 9 N 9.345680 12.642534 13.320340 9.083935 10.160918 10 C 7.241081 5.820607 5.998605 4.000389 2.080186 11 C 6.592598 3.995529 5.046124 3.737476 1.346784 12 C 4.075160 2.993285 5.795370 2.416991 1.447469 13 C 4.023012 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976826 5.885196 2.438607 3.838771 15 C 3.721661 3.835014 5.633532 2.918722 5.023695 16 C 1.736111 4.167576 7.189663 2.963587 4.262294 17 C 1.717803 6.239774 9.565121 5.029756 5.927381 18 C 2.540270 6.274443 8.847241 4.135905 5.337414 19 C 8.191179 11.527698 12.412885 8.053955 9.164586 20 C 3.985440 7.569801 9.577517 4.821901 6.046039 21 C 4.698978 8.635148 10.919513 6.138330 7.032213 22 C 6.073635 9.869584 11.738883 7.028574 7.942695 23 C 6.757474 10.156306 11.350376 6.832467 7.988768 24 C 6.293040 9.274057 10.067096 5.681496 7.135776 25 C 4.977014 7.951057 9.107991 4.543389 6.112770 26 C 5.237055 2.371049 3.619214 2.352039 2.970227 27 C 6.417502 3.622820 2.345904 2.645219 3.585943 28 C 7.574553 4.074608 1.341414 4.031147 4.587905 29 C 7.795011 3.615845 2.347386 4.941262 5.063938 30 C 6.858599 2.344686 3.605920 4.790697 4.646130 31 C 5.538880 1.354749 4.061480 3.675623 3.636225 32 H 8.038708 6.894529 6.636425 4.725455 3.121263 33 H 6.754507 3.384340 4.815619 4.217481 2.135532 34 H 4.199112 4.773209 5.746700 0.972994 3.152410 35 H 2.829161 2.244251 6.199511 3.356499 4.130041 36 H 2.454820 7.142154 10.642652 6.093893 6.854138 37 H 4.420245 8.619933 11.417836 6.630120 7.275146 38 H 6.774907 10.722389 12.778837 8.048628 8.790024 39 H 7.120350 9.737224 9.938544 5.872218 7.468998 40 H 4.915378 7.350884 8.113828 3.694200 5.616627 41 H 6.586024 4.512588 2.588241 2.256096 3.703533 42 H 8.827695 4.507116 2.584710 5.983616 6.025978 43 H 7.277499 2.555261 4.507296 5.756749 5.379090 44 H 4.107091 2.295196 6.117093 3.357882 2.080396 45 H 3.526733 3.831804 6.739163 2.716422 2.043910 46 H 4.207734 4.675076 5.557530 2.569197 5.122009 47 H 3.480719 4.404625 6.602549 3.911527 5.938932 48 H 4.616660 3.535908 4.887651 3.292831 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445122 6.412519 0.000000 9 N 9.187344 11.286145 7.630625 0.000000 10 C 1.319266 1.359560 5.729241 9.974850 0.000000 11 C 2.202693 1.318435 5.644436 11.343533 2.086656 12 C 2.429665 3.600910 3.344643 10.006674 3.469312 13 C 3.282589 4.356157 2.974264 10.028023 4.252067 14 C 4.606273 5.853761 2.479594 10.053841 5.702871 15 C 5.699466 6.843736 3.168278 10.355956 6.710110 16 C 4.722619 6.413073 1.300666 8.886851 5.981883 17 C 6.062979 8.056222 2.307917 7.753812 7.380582 18 C 5.262745 7.371954 1.381134 6.861522 6.567239 19 C 8.257961 10.411332 6.490062 1.157518 9.128599 20 C 5.646166 7.875345 2.466388 5.387254 6.872082 21 C 6.556779 8.807346 3.730867 4.830889 7.746940 22 C 7.279055 9.533174 4.876362 3.507831 8.363914 23 C 7.197637 9.411614 5.083731 2.596176 8.185911 24 C 6.375845 8.542341 4.250995 3.510536 7.358346 25 C 5.544850 7.731847 2.869671 4.834195 6.657111 26 C 3.988889 4.265088 4.440786 11.390526 4.584002 27 C 4.333683 4.299245 5.228585 11.614026 4.653598 28 C 5.404171 4.840013 6.577391 12.945500 5.479043 29 C 6.098792 5.321195 7.231385 14.002412 6.168810 30 C 5.859201 5.289524 6.687669 13.825580 6.115612 31 C 4.871767 4.781373 5.350092 12.581154 5.372553 32 H 2.098721 2.151035 6.354874 9.693659 1.080432 33 H 3.230820 2.148826 6.125862 12.279318 3.148068 34 H 3.145741 4.894225 2.016433 8.195087 4.254647 35 H 5.106462 6.114421 3.321551 10.946520 6.145307 36 H 6.938812 8.956994 3.349986 7.703600 8.245724 37 H 6.922224 9.127507 4.066648 5.637191 8.139937 38 H 8.110623 10.349078 5.836239 3.483979 9.167665 39 H 6.634382 8.688217 4.894492 3.489083 7.492687 40 H 5.128724 7.204226 2.519697 5.651248 6.210613 41 H 4.121985 4.353685 4.999511 10.842404 4.442587 42 H 7.036553 6.029467 8.306984 15.014317 6.979267 43 H 6.656178 5.978973 7.432214 14.713287 6.893941 44 H 3.259954 3.978601 4.038757 10.910583 4.128325 45 H 2.506882 4.192597 2.724904 9.139383 3.744307 46 H 5.565098 6.844475 2.972842 9.620325 6.558377 47 H 6.612046 7.847643 3.467767 10.532169 7.686544 48 H 6.028856 6.828323 4.173118 11.315511 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823321 3.914570 2.549920 1.534528 0.000000 16 C 5.431434 2.956389 2.519684 1.506435 2.483361 17 C 7.213067 4.762407 4.813716 3.913962 4.678817 18 C 6.666191 4.352936 4.273119 3.670948 4.347257 19 C 10.383298 8.933423 8.947531 8.927207 9.260055 20 C 7.384688 5.330356 5.292969 4.938428 5.479194 21 C 8.371013 6.359997 6.527517 6.144264 6.769305 22 C 9.254011 7.440822 7.598718 7.344158 7.883424 23 C 9.254796 7.635179 7.637346 7.540662 7.923011 24 C 8.372395 6.804381 6.617736 6.603144 6.862484 25 C 7.391628 5.607100 5.360135 5.240017 5.551705 26 C 3.205163 2.505047 1.524031 2.531403 3.009774 27 C 3.568175 3.563119 2.535887 3.625758 3.681612 28 C 4.203041 4.693195 3.806574 4.771996 4.693533 29 C 4.523691 5.048763 4.346820 5.122780 5.147425 30 C 4.237492 4.365210 3.842853 4.415302 4.688999 31 C 3.584145 3.090219 2.554047 3.111838 3.649199 32 H 3.129567 4.454426 5.178355 6.606808 7.553479 33 H 1.081597 2.861585 3.525868 4.817419 5.837190 34 H 4.281843 2.622217 1.931532 2.536918 3.106721 35 H 4.895391 2.768317 2.165950 1.093334 2.160867 36 H 8.138451 5.720350 5.872009 4.950008 5.679404 37 H 8.606620 6.502843 6.806555 6.303110 7.046347 38 H 10.092322 8.299544 8.558220 8.276057 8.865638 39 H 8.626615 7.271519 6.969356 7.084826 7.205638 40 H 6.838701 5.127672 4.648727 4.614747 4.772537 41 H 3.859474 3.810868 2.736483 3.877214 3.825176 42 H 5.346910 6.093338 5.429672 6.175237 6.117889 43 H 4.902175 5.042143 4.687620 5.084948 5.405952 44 H 2.748663 1.091606 2.187454 2.818661 4.240887 45 H 3.314489 1.091668 2.179275 2.761072 4.184079 46 H 5.981082 4.192750 2.765391 2.163005 1.091741 47 H 6.787351 4.713555 3.502545 2.171211 1.092239 48 H 5.787573 4.240503 2.809421 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595350 2.535447 1.474387 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721980 1.400482 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456427 2.420365 25 C 4.154519 3.757125 2.486618 3.724069 1.399826 26 C 3.861387 6.237268 5.764051 10.336355 6.786029 27 C 4.890335 7.259064 6.597026 10.623144 7.434022 28 C 6.140719 8.543340 7.946925 11.972659 8.815748 29 C 6.575365 8.973367 8.566076 12.990138 9.583939 30 C 5.852803 8.173540 7.947323 12.764380 9.096519 31 C 4.503732 6.807726 6.584548 11.501022 7.754055 32 H 6.771835 7.996002 7.091454 8.940723 7.186831 33 H 5.693864 7.604673 7.196170 11.288464 8.065656 34 H 2.522475 4.278918 3.262422 7.142196 3.856188 35 H 2.120274 4.255642 4.327230 9.806262 5.702961 36 H 3.489925 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737932 2.724185 4.589582 2.159709 38 H 6.862701 5.071777 4.650708 2.671083 3.405947 39 H 6.184731 5.877934 4.636271 2.673106 3.405342 40 H 3.772837 4.023320 2.683259 4.600322 2.149140 41 H 4.929959 7.191078 6.352624 9.895167 7.004766 42 H 7.641057 10.040346 9.644635 14.016561 10.657957 43 H 6.484416 8.709541 8.627263 13.634113 9.850254 44 H 3.351602 5.078089 4.946089 9.820997 6.065582 45 H 2.564227 3.917453 3.498408 8.054311 4.423343 46 H 2.756049 4.794582 4.179185 8.561092 5.074704 47 H 2.696658 4.495621 4.398055 9.428270 5.583261 48 H 3.437403 5.712069 5.401923 10.235679 6.524944 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043167 9.094189 9.062688 7.972187 6.755467 27 C 8.751707 9.673150 9.446136 8.242716 7.147617 28 C 10.133504 11.059489 10.815950 9.594854 8.519485 29 C 10.860040 11.885016 11.770830 10.608560 9.453297 30 C 10.304276 11.426033 11.472671 10.406428 9.166404 31 C 8.939916 10.082325 10.183434 9.165275 7.896530 32 H 7.977280 8.427376 8.140755 7.360384 6.849410 33 H 9.077003 10.046682 10.108118 9.211332 8.149017 34 H 5.175503 6.058442 5.889987 4.774810 3.598513 35 H 6.796188 8.068383 8.396182 7.547222 6.170880 36 H 2.926054 4.245386 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083823 41 H 8.344028 9.150908 8.790043 7.531586 6.537542 42 H 11.939720 12.955290 12.815464 11.634116 10.498759 43 H 11.007177 12.180939 12.313817 11.297220 10.025329 44 H 7.008915 8.169837 8.492956 7.737006 6.502730 45 H 5.355593 6.449352 6.740538 6.029448 4.845753 46 H 6.432126 7.417492 7.287101 6.130084 4.898545 47 H 6.784360 7.936830 8.077398 7.109312 5.797373 48 H 7.829512 8.930530 8.921474 7.809951 6.527715 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720080 2.392786 1.384552 32 H 5.555768 5.486428 6.282380 7.062416 7.116596 33 H 3.026011 3.484117 3.852057 3.854828 3.435911 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020294 4.968303 5.018285 4.062167 36 H 7.288106 8.332773 9.610356 10.006590 9.160144 37 H 8.325702 9.172536 10.535567 11.145381 10.466056 38 H 10.066715 10.690406 12.076604 12.870378 12.364812 39 H 8.213289 8.302468 9.607629 10.716244 10.653853 40 H 5.948227 6.225160 7.577986 8.564202 8.370348 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734896 3.973921 4.898683 4.949043 4.018689 45 H 3.456499 4.470857 5.686998 6.109059 5.412056 46 H 3.350394 3.701918 4.812320 5.528510 5.299702 47 H 4.010670 4.736858 5.666154 6.000056 5.444452 48 H 2.669739 3.181403 3.947203 4.292498 3.923321 31 32 33 34 35 31 C 0.000000 32 H 6.411538 0.000000 33 H 2.987867 4.162497 0.000000 34 H 4.436404 4.881015 4.865402 0.000000 35 H 2.792148 7.124611 4.746485 3.537606 0.000000 36 H 7.798882 8.815354 8.533827 5.318129 5.198803 37 H 9.084048 8.440413 9.244480 5.702676 6.800877 38 H 11.008033 9.191822 10.887744 7.081062 8.937805 39 H 9.484290 7.399926 9.493985 5.053168 8.091924 40 H 7.156021 6.464236 7.559726 2.810604 5.629114 41 H 3.371464 5.128754 4.055770 3.180202 4.515088 42 H 3.388367 7.825358 4.616160 6.935453 6.025878 43 H 2.133801 7.914546 3.969320 6.558044 4.529358 44 H 2.787704 5.163009 2.714195 3.617903 2.592948 45 H 4.094694 4.590169 3.807012 2.510081 3.091221 46 H 4.293680 7.291110 6.156099 2.657892 3.062330 47 H 4.447396 8.528194 6.766039 3.933979 2.517890 48 H 3.119820 7.773030 5.643912 3.751419 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309962 0.000000 38 H 4.712101 2.466653 0.000000 39 H 6.289126 4.958116 4.298251 0.000000 40 H 4.746979 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877823 10.191184 7.486507 5.567706 42 H 11.068912 12.228517 13.944786 11.703271 9.590515 43 H 9.643806 11.082717 13.086145 11.599322 9.274022 44 H 5.965985 7.004332 8.971556 8.267265 6.075417 45 H 4.824978 5.459921 7.269933 6.604399 4.538223 46 H 5.807196 6.867844 8.445864 6.358111 4.011328 47 H 5.388593 6.974375 8.872146 7.525447 5.128677 48 H 6.710523 8.108402 9.923087 8.076549 5.683605 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466638 5.945767 4.491576 0.000000 45 H 4.550928 7.164021 6.059299 1.779292 0.000000 46 H 3.530792 6.493095 6.136212 4.755737 4.369444 47 H 4.902370 6.922406 6.029087 4.927152 4.844575 48 H 3.520052 5.196628 4.635351 4.446891 4.747881 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367502 0.0722975 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1213503324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000043 0.000022 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000034 0.000020 -0.000019 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2201 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2947 2742. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000042 -0.000004489 -0.000002151 2 9 -0.000001168 -0.000001897 -0.000000558 3 9 0.000001940 0.000004370 0.000001555 4 8 0.000000765 0.000001250 0.000000424 5 7 -0.000002896 0.000001091 0.000001467 6 7 -0.000003011 0.000001983 0.000001924 7 7 -0.000004170 0.000003126 0.000002822 8 7 0.000000846 -0.000001226 -0.000001075 9 7 0.000001204 0.000001553 0.000000382 10 6 -0.000003748 0.000003303 0.000002768 11 6 -0.000003354 0.000001898 0.000001969 12 6 -0.000001959 -0.000000361 0.000000392 13 6 -0.000000022 -0.000000018 -0.000000052 14 6 0.000000834 -0.000001609 -0.000000996 15 6 0.000002783 -0.000001222 -0.000001519 16 6 0.000000559 -0.000002125 -0.000001326 17 6 -0.000000079 -0.000003768 -0.000001910 18 6 0.000000339 -0.000002337 -0.000001119 19 6 0.000000890 0.000001060 -0.000000044 20 6 0.000000600 -0.000001420 -0.000000886 21 6 -0.000000162 -0.000002335 -0.000000936 22 6 0.000000147 -0.000001501 -0.000000788 23 6 0.000000993 0.000000053 -0.000000208 24 6 0.000001627 0.000000891 0.000000173 25 6 0.000001625 0.000000184 -0.000000363 26 6 0.000000196 0.000000739 0.000000265 27 6 0.000001013 0.000002192 0.000000782 28 6 0.000001273 0.000002796 0.000000976 29 6 0.000000523 0.000001887 0.000000756 30 6 -0.000000212 0.000000244 0.000000232 31 6 -0.000000390 -0.000000234 -0.000000022 32 1 -0.000004091 0.000004213 0.000003332 33 1 -0.000003520 0.000001321 0.000001755 34 1 0.000000769 0.000000886 0.000000220 35 1 0.000000388 -0.000002447 -0.000001284 36 1 -0.000000247 -0.000004887 -0.000002328 37 1 -0.000000906 -0.000003464 -0.000001427 38 1 -0.000000590 -0.000002090 -0.000000886 39 1 0.000002306 0.000002175 0.000000330 40 1 0.000002042 0.000000756 -0.000000315 41 1 0.000001532 0.000003022 0.000001044 42 1 0.000000746 0.000002359 0.000000936 43 1 -0.000000708 -0.000000539 -0.000000032 44 1 -0.000002616 -0.000001248 0.000000167 45 1 -0.000002225 -0.000000911 0.000000304 46 1 0.000003432 -0.000000213 -0.000001154 47 1 0.000003522 -0.000002246 -0.000002232 48 1 0.000003139 -0.000000767 -0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004887 RMS 0.000001853 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 0.000000042 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 1.64D-11 DEPred=-2.23D-11 R=-7.33D-01 Trust test=-7.33D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.66539160D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 -0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 -0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 -0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 -0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 -0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 -0.00000 0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 0.00000 0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 -0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 -0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 -0.00000 0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A81 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A83 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14339 0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D2 3.12150 0.00000 0.00000 -0.00000 -0.00000 3.12150 D3 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 -0.00000 0.00000 -0.00000 -0.00000 -3.11002 D5 1.18029 -0.00000 0.00000 -0.00001 -0.00001 1.18027 D6 -0.94344 -0.00000 0.00000 -0.00001 -0.00001 -0.94345 D7 -3.03977 -0.00000 0.00000 -0.00001 -0.00001 -3.03978 D8 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D9 3.08010 0.00000 0.00000 0.00000 0.00000 3.08010 D10 -0.00969 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.002875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963349 7.933992 6.651636 2 9 0 -2.033483 10.791891 2.892940 3 9 0 2.330433 9.570816 -0.073274 4 8 0 1.107540 8.410834 4.416125 5 7 0 1.139987 11.152625 5.064390 6 7 0 2.168745 10.875917 5.890116 7 7 0 2.738527 12.508543 4.434597 8 7 0 -0.478881 7.355815 6.488331 9 7 0 3.707009 4.241681 12.056717 10 6 0 3.100284 11.713524 5.476460 11 6 0 1.500073 12.121399 4.200883 12 6 0 -0.086700 10.387080 5.130330 13 6 0 -0.047049 9.169787 4.171170 14 6 0 -1.327771 8.298335 4.357737 15 6 0 -1.293607 7.068916 3.440056 16 6 0 -1.457886 7.852545 5.790806 17 6 0 -2.195274 7.250131 8.027587 18 6 0 -0.874475 7.014118 7.766721 19 6 0 2.936080 4.713997 11.333921 20 6 0 0.108862 6.431825 8.698280 21 6 0 -0.140711 6.388291 10.075657 22 6 0 0.780882 5.823544 10.942997 23 6 0 1.975858 5.299556 10.436796 24 6 0 2.241283 5.346982 9.064423 25 6 0 1.310565 5.910790 8.204372 26 6 0 0.048636 9.668731 2.734309 27 6 0 1.163737 9.371494 1.952153 28 6 0 1.248237 9.869672 0.660842 29 6 0 0.260975 10.664944 0.101223 30 6 0 -0.856145 10.968318 0.872963 31 6 0 -0.940070 10.468424 2.161392 32 1 0 4.072582 11.757370 5.945552 33 1 0 0.833761 12.504640 3.439958 34 1 0 1.010899 8.011557 5.298142 35 1 0 -2.196967 8.913810 4.110617 36 1 0 -2.752096 7.042091 8.928921 37 1 0 -1.053384 6.815282 10.477743 38 1 0 0.587737 5.792810 12.009294 39 1 0 3.170507 4.941061 8.680813 40 1 0 1.505598 5.945999 7.138822 41 1 0 1.961101 8.762104 2.357481 42 1 0 0.371486 11.034070 -0.911212 43 1 0 -1.661409 11.585869 0.492831 44 1 0 -0.929918 11.037471 4.890376 45 1 0 -0.180555 10.044670 6.162650 46 1 0 -0.400359 6.477147 3.649377 47 1 0 -2.176672 6.447448 3.604249 48 1 0 -1.273984 7.375092 2.391693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812488 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668729 4.225583 4.795386 0.000000 5 N 5.451267 3.862154 5.505894 2.817573 0.000000 6 N 5.964329 5.162252 6.106673 3.061934 1.347863 7 N 7.638924 5.300535 5.396080 4.410405 2.188717 8 N 2.556078 5.210590 7.473496 2.814931 4.366247 9 N 9.345680 12.642520 13.320335 9.083927 10.160876 10 C 7.241101 5.820614 5.998618 4.000388 2.080186 11 C 6.592625 3.995538 5.046126 3.737473 1.346784 12 C 4.075184 2.993284 5.795370 2.416991 1.447469 13 C 4.023022 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976824 5.885196 2.438608 3.838771 15 C 3.721645 3.835009 5.633530 2.918726 5.023696 16 C 1.736111 4.167577 7.189663 2.963587 4.262294 17 C 1.717803 6.239779 9.565122 5.029759 5.927390 18 C 2.540270 6.274441 8.847241 4.135903 5.337405 19 C 8.191179 11.527685 12.412880 8.053947 9.164546 20 C 3.985440 7.569795 9.577515 4.821897 6.046017 21 C 4.698978 8.635144 10.919516 6.138332 7.032202 22 C 6.073635 9.869578 11.738884 7.028574 7.942676 23 C 6.757474 10.156295 11.350372 6.832460 7.988732 24 C 6.293041 9.274043 10.067087 5.681483 7.135729 25 C 4.977014 7.951045 9.107983 4.543375 6.112726 26 C 5.237063 2.371049 3.619214 2.352039 2.970230 27 C 6.417507 3.622820 2.345904 2.645219 3.585946 28 C 7.574557 4.074608 1.341414 4.031147 4.587910 29 C 7.795016 3.615845 2.347386 4.941261 5.063943 30 C 6.858608 2.344686 3.605920 4.790697 4.646135 31 C 5.538890 1.354749 4.061480 3.675623 3.636229 32 H 8.038725 6.894536 6.636443 4.725455 3.121263 33 H 6.754535 3.384350 4.815615 4.217476 2.135532 34 H 4.199120 4.773209 5.746701 0.972994 3.152398 35 H 2.829163 2.244249 6.199512 3.356499 4.130040 36 H 2.454820 7.142162 10.642653 6.093897 6.854152 37 H 4.420246 8.619934 11.417843 6.630128 7.275150 38 H 6.774907 10.722384 12.778841 8.048631 8.790011 39 H 7.120350 9.737207 9.938531 5.872199 7.468940 40 H 4.915379 7.350869 8.113815 3.694177 5.616573 41 H 6.586026 4.512588 2.588241 2.256096 3.703535 42 H 8.827700 4.507116 2.584710 5.983616 6.025983 43 H 7.277508 2.555261 4.507296 5.756749 5.379095 44 H 4.107123 2.295194 6.117089 3.357882 2.080395 45 H 3.526757 3.831800 6.739165 2.716424 2.043910 46 H 4.207716 4.675073 5.557531 2.569204 5.122013 47 H 3.480695 4.404617 6.602546 3.911531 5.938933 48 H 4.616648 3.535902 4.887647 3.292832 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445099 6.412499 0.000000 9 N 9.187291 11.286084 7.630625 0.000000 10 C 1.319266 1.359560 5.729218 9.974785 0.000000 11 C 2.202693 1.318435 5.644419 11.343485 2.086656 12 C 2.429664 3.600910 3.344629 10.006648 3.469312 13 C 3.282590 4.356158 2.974258 10.028012 4.252068 14 C 4.606272 5.853762 2.479595 10.053843 5.702871 15 C 5.699468 6.843738 3.168291 10.355978 6.710112 16 C 4.722615 6.413072 1.300666 8.886851 5.981880 17 C 6.062983 8.056231 2.307917 7.753812 7.380586 18 C 5.262730 7.371942 1.381135 6.861521 6.567223 19 C 8.257909 10.411275 6.490062 1.157518 9.128537 20 C 5.646136 7.875317 2.466389 5.387253 6.872050 21 C 6.556762 8.807330 3.730868 4.830888 7.746920 22 C 7.279028 9.533146 4.876363 3.507831 8.363882 23 C 7.197590 9.411564 5.083731 2.596176 8.185857 24 C 6.375783 8.542278 4.250995 3.510536 7.358276 25 C 5.544794 7.731793 2.869671 4.834194 6.657051 26 C 3.988895 4.265094 4.440781 11.390516 4.584008 27 C 4.333692 4.299252 5.228582 11.614019 4.653608 28 C 5.404181 4.840023 6.577388 12.945494 5.479055 29 C 6.098802 5.321207 7.231381 14.002404 6.168823 30 C 5.859208 5.289536 6.687665 13.825569 6.115623 31 C 4.871773 4.781382 5.350088 12.581142 5.372561 32 H 2.098720 2.151035 6.354850 9.693583 1.080432 33 H 3.230820 2.148826 6.125848 12.279275 3.148068 34 H 3.145727 4.894210 2.016431 8.195078 4.254631 35 H 5.106459 6.114422 3.321549 10.946517 6.145306 36 H 6.938821 8.957007 3.349986 7.703599 8.245733 37 H 6.922224 9.127509 4.066650 5.637191 8.139936 38 H 8.110604 10.349058 5.836239 3.483978 9.167642 39 H 6.634307 8.688138 4.894492 3.489082 7.492601 40 H 5.128657 7.204160 2.519698 5.651248 6.210541 41 H 4.121993 4.353688 4.999508 10.842398 4.442595 42 H 7.036563 6.029480 8.306980 15.014308 6.979281 43 H 6.656185 5.978986 7.432210 14.713275 6.893952 44 H 3.259953 3.978601 4.038748 10.910559 4.128325 45 H 2.506882 4.192597 2.724887 9.139358 3.744307 46 H 5.565104 6.844480 2.972857 9.620350 6.558382 47 H 6.612048 7.847644 3.467787 10.532204 7.686547 48 H 6.028857 6.828324 4.173128 11.315531 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332639 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823323 3.914571 2.549920 1.534528 0.000000 16 C 5.431435 2.956391 2.519684 1.506435 2.483362 17 C 7.213078 4.762419 4.813720 3.913962 4.678813 18 C 6.666183 4.352932 4.273117 3.670949 4.347264 19 C 10.383253 8.933399 8.947520 8.927208 9.260076 20 C 7.384666 5.330343 5.292964 4.938429 5.479208 21 C 8.371002 6.359992 6.527516 6.144265 6.769315 22 C 9.253990 7.440811 7.598715 7.344159 7.883438 23 C 9.254756 7.635157 7.637336 7.540663 7.923030 24 C 8.372344 6.804351 6.617721 6.603146 6.862508 25 C 7.391583 5.607072 5.360121 5.240018 5.551727 26 C 3.205167 2.505047 1.524031 2.531403 3.009773 27 C 3.568177 3.563119 2.535887 3.625758 3.681611 28 C 4.203045 4.693196 3.806574 4.771996 4.693531 29 C 4.523698 5.048763 4.346820 5.122779 5.147422 30 C 4.237500 4.365209 3.842853 4.415301 4.688994 31 C 3.584152 3.090219 2.554047 3.111838 3.649195 32 H 3.129567 4.454426 5.178357 6.606807 7.553483 33 H 1.081597 2.861584 3.525868 4.817421 5.837191 34 H 4.281830 2.622212 1.931532 2.536924 3.106735 35 H 4.895394 2.768315 2.165950 1.093334 2.160867 36 H 8.138467 5.720366 5.872015 4.950008 5.679397 37 H 8.606625 6.502849 6.806561 6.303111 7.046352 38 H 10.092307 8.299538 8.558219 8.276059 8.865650 39 H 8.626550 7.271482 6.969338 7.084828 7.205666 40 H 6.838646 5.127636 4.648707 4.614748 4.772564 41 H 3.859474 3.810869 2.736482 3.877213 3.825177 42 H 5.346916 6.093337 5.429671 6.175236 6.117885 43 H 4.902184 5.042142 4.687620 5.084947 5.405948 44 H 2.748664 1.091605 2.187455 2.818663 4.240887 45 H 3.314490 1.091668 2.179275 2.761070 4.184079 46 H 5.981085 4.192753 2.765394 2.163005 1.091741 47 H 6.787352 4.713556 3.502545 2.171211 1.092239 48 H 5.787572 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438658 2.791083 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486619 3.724069 1.399826 26 C 3.861387 6.237271 5.764050 10.336346 6.786025 27 C 4.890334 7.259066 6.597024 10.623137 7.434019 28 C 6.140719 8.543342 7.946924 11.972652 8.815745 29 C 6.575365 8.973370 8.566075 12.990129 9.583936 30 C 5.852803 8.173544 7.947322 12.764369 9.096515 31 C 4.503732 6.807731 6.584546 11.501011 7.754050 32 H 6.771830 7.996004 7.091436 8.940652 7.186794 33 H 5.693867 7.604687 7.196164 11.288424 8.065638 34 H 2.522479 4.278923 3.262423 7.142188 3.856185 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817356 2.737931 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877934 4.636272 2.673106 3.405342 40 H 3.772837 4.023321 2.683260 4.600321 2.149140 41 H 4.929958 7.191079 6.352623 9.895161 7.004764 42 H 7.641057 10.040348 9.644634 14.016553 10.657953 43 H 6.484417 8.709545 8.627261 13.634102 9.850249 44 H 3.351609 5.078106 4.946090 9.820974 6.065572 45 H 2.564226 3.917465 3.498402 8.054286 4.423328 46 H 2.756048 4.794575 4.179192 8.561117 5.074719 47 H 2.696661 4.495616 4.398068 9.428303 5.583283 48 H 3.437404 5.712066 5.401929 10.235697 6.524956 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043167 9.094186 9.062680 7.972175 6.755455 27 C 8.751709 9.673149 9.446130 8.242706 7.147606 28 C 10.133505 11.059489 10.815944 9.594845 8.519476 29 C 10.860040 11.885013 11.770823 10.608549 9.453288 30 C 10.304274 11.426029 11.472663 10.406416 9.166394 31 C 8.939914 10.082321 10.183425 9.165262 7.896518 32 H 7.977256 8.427339 8.140692 7.360305 6.849343 33 H 9.076995 10.046664 10.108084 9.211287 8.148978 34 H 5.175505 6.058441 5.889979 4.774797 3.598499 35 H 6.796186 8.068380 8.396180 7.547220 6.170878 36 H 2.926054 4.245385 5.259626 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344031 9.150909 8.790038 7.531576 6.537532 42 H 11.939720 12.955288 12.815457 11.634106 10.498750 43 H 11.007175 12.180934 12.313808 11.297208 10.025318 44 H 7.008914 8.169829 8.492937 7.736980 6.502707 45 H 5.355588 6.449340 6.740515 6.029417 4.845723 46 H 6.432137 7.417508 7.287124 6.130112 4.898571 47 H 6.784376 7.936851 8.077428 7.109350 5.797409 48 H 7.829520 8.930542 8.921491 7.809972 6.527734 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555776 5.486440 6.282395 7.062431 7.116608 33 H 3.026012 3.484115 3.852056 3.854830 3.435918 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288111 8.332776 9.610359 10.006594 9.160149 37 H 8.325707 9.172542 10.535573 11.145385 10.466059 38 H 10.066714 10.690409 12.076606 12.870378 12.364810 39 H 8.213273 8.302453 9.607614 10.716230 10.653838 40 H 5.948210 6.225144 7.577973 8.564189 8.370335 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949039 4.018685 45 H 3.456499 4.470858 5.686999 6.109058 5.412054 46 H 3.350396 3.701920 4.812321 5.528509 5.299701 47 H 4.010668 4.736856 5.666151 6.000050 5.444445 48 H 2.669735 3.181399 3.947198 4.292491 3.923315 31 32 33 34 35 31 C 0.000000 32 H 6.411547 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.881000 4.865391 0.000000 35 H 2.792149 7.124610 4.746489 3.537609 0.000000 36 H 7.798888 8.815360 8.533846 5.318134 5.198803 37 H 9.084051 8.440409 9.244487 5.702684 6.800875 38 H 11.008031 9.191794 10.887732 7.081064 8.937802 39 H 9.484274 7.399828 9.493928 5.053149 8.091922 40 H 7.156007 6.464157 7.559678 2.810580 5.629113 41 H 3.371464 5.128764 4.055765 3.180203 4.515089 42 H 3.388367 7.825375 4.616163 6.935454 6.025879 43 H 2.133801 7.914558 3.969329 6.558044 4.529359 44 H 2.787700 5.163008 2.714196 3.617900 2.592947 45 H 4.094692 4.590168 3.807012 2.510077 3.091214 46 H 4.293680 7.291116 6.156101 2.657911 3.062330 47 H 4.447390 8.528197 6.766039 3.933995 2.517888 48 H 3.119814 7.773033 5.643909 3.751430 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309960 0.000000 38 H 4.712100 2.466653 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877831 10.191188 7.486492 5.567688 42 H 11.068915 12.228521 13.944786 11.703257 9.590502 43 H 9.643812 11.082719 13.086141 11.599307 9.274010 44 H 5.966007 7.004341 8.971552 8.267231 6.075388 45 H 4.824993 5.459927 7.269926 6.604361 4.538185 46 H 5.807186 6.867849 8.445878 6.358144 4.011361 47 H 5.388584 6.974381 8.872163 7.525492 5.128720 48 H 6.710518 8.108406 9.923097 8.076574 5.683627 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945762 4.491571 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530795 6.493094 6.136209 4.755740 4.369448 47 H 4.902370 6.922399 6.029078 4.927152 4.844575 48 H 3.520049 5.196621 4.635344 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217181191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000022 -0.000010 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2399 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000005 -0.000004186 -0.000002133 2 9 -0.000001197 -0.000001831 -0.000000578 3 9 0.000002016 0.000004366 0.000001508 4 8 0.000000752 0.000001244 0.000000354 5 7 -0.000002935 0.000001175 0.000001377 6 7 -0.000002954 0.000002002 0.000001868 7 7 -0.000004073 0.000003194 0.000002847 8 7 0.000000636 -0.000001531 -0.000000727 9 7 0.000001187 0.000001536 0.000000363 10 6 -0.000003685 0.000003256 0.000002849 11 6 -0.000003677 0.000001658 0.000002015 12 6 -0.000001991 -0.000000484 0.000000415 13 6 -0.000000065 0.000000128 0.000000082 14 6 0.000001032 -0.000001621 -0.000001090 15 6 0.000002870 -0.000001133 -0.000001407 16 6 0.000000585 -0.000002259 -0.000001222 17 6 0.000000128 -0.000003917 -0.000001912 18 6 0.000000576 -0.000002244 -0.000001339 19 6 0.000001306 0.000000796 0.000000344 20 6 0.000000600 -0.000001441 -0.000000898 21 6 -0.000000151 -0.000002183 -0.000001254 22 6 -0.000000126 -0.000001395 -0.000000698 23 6 0.000000851 0.000000134 -0.000000257 24 6 0.000001578 0.000000936 -0.000000259 25 6 0.000001329 0.000000188 -0.000000381 26 6 0.000000278 0.000000627 0.000000233 27 6 0.000001103 0.000002243 0.000000788 28 6 0.000001066 0.000002852 0.000001105 29 6 0.000000653 0.000001849 0.000000668 30 6 -0.000000207 0.000000239 0.000000225 31 6 -0.000000406 -0.000000284 -0.000000026 32 1 -0.000004044 0.000004237 0.000003353 33 1 -0.000003470 0.000001329 0.000001732 34 1 0.000000624 0.000000905 0.000000162 35 1 0.000000307 -0.000002422 -0.000001340 36 1 -0.000000277 -0.000004861 -0.000002316 37 1 -0.000000866 -0.000003421 -0.000001405 38 1 -0.000000547 -0.000002066 -0.000000793 39 1 0.000002365 0.000002099 0.000000347 40 1 0.000002048 0.000000737 -0.000000202 41 1 0.000001501 0.000003084 0.000001029 42 1 0.000000726 0.000002356 0.000000948 43 1 -0.000000746 -0.000000547 -0.000000049 44 1 -0.000002629 -0.000001265 0.000000161 45 1 -0.000002166 -0.000000807 0.000000249 46 1 0.000003464 -0.000000194 -0.000001187 47 1 0.000003496 -0.000002287 -0.000002196 48 1 0.000003137 -0.000000789 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004861 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000085 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= -6.68D-11 DEPred=-1.00D-11 R= 6.67D+00 Trust test= 6.67D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.64957027D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -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 0.000278 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-5.059847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963319 7.934074 6.651668 2 9 0 -2.033495 10.791860 2.892912 3 9 0 2.330468 9.570831 -0.073252 4 8 0 1.107552 8.410861 4.416142 5 7 0 1.139954 11.152663 5.064380 6 7 0 2.168718 10.875979 5.890109 7 7 0 2.738472 12.508602 4.434577 8 7 0 -0.478876 7.355801 6.488333 9 7 0 3.706979 4.241568 12.056689 10 6 0 3.100242 11.713600 5.476448 11 6 0 1.500024 12.121436 4.200866 12 6 0 -0.086719 10.387097 5.130323 13 6 0 -0.047045 9.169797 4.171174 14 6 0 -1.327756 8.298329 4.357741 15 6 0 -1.293567 7.068899 3.440077 16 6 0 -1.457873 7.852556 5.790815 17 6 0 -2.195248 7.250205 8.027618 18 6 0 -0.874463 7.014138 7.766734 19 6 0 2.936057 4.713907 11.333900 20 6 0 0.108866 6.431819 8.698284 21 6 0 -0.140682 6.388321 10.075667 22 6 0 0.780903 5.823547 10.943000 23 6 0 1.975845 5.299495 10.436784 24 6 0 2.241244 5.346884 9.064405 25 6 0 1.310535 5.910720 8.204362 26 6 0 0.048643 9.668729 2.734309 27 6 0 1.163756 9.371505 1.952166 28 6 0 1.248259 9.869674 0.660852 29 6 0 0.260989 10.664924 0.101216 30 6 0 -0.856143 10.968285 0.872944 31 6 0 -0.940071 10.468402 2.161376 32 1 0 4.072539 11.757466 5.945540 33 1 0 0.833708 12.504660 3.439936 34 1 0 1.010904 8.011575 5.298154 35 1 0 -2.196959 8.913789 4.110607 36 1 0 -2.752065 7.042198 8.928963 37 1 0 -1.053327 6.815362 10.477763 38 1 0 0.587778 5.792843 12.009300 39 1 0 3.170442 4.940914 8.680784 40 1 0 1.505548 5.945902 7.138808 41 1 0 1.961127 8.762133 2.357507 42 1 0 0.371503 11.034043 -0.911221 43 1 0 -1.661414 11.585819 0.492800 44 1 0 -0.929947 11.037472 4.890360 45 1 0 -0.180571 10.044696 6.162647 46 1 0 -0.400312 6.477146 3.649413 47 1 0 -2.176624 6.447420 3.604272 48 1 0 -1.273940 7.375061 2.391711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812459 0.000000 3 F 8.713650 5.416014 0.000000 4 O 4.668714 4.225584 4.795384 0.000000 5 N 5.451206 3.862154 5.505886 2.817577 0.000000 6 N 5.964275 5.162254 6.106656 3.061936 1.347864 7 N 7.638862 5.300529 5.396062 4.410410 2.188717 8 N 2.556078 5.210604 7.473498 2.814939 4.366282 9 N 9.345680 12.642554 13.320334 9.083941 10.160966 10 C 7.241045 5.820612 5.998598 4.000392 2.080187 11 C 6.592561 3.995532 5.046118 3.737478 1.346784 12 C 4.075125 2.993289 5.795367 2.416991 1.447469 13 C 4.022998 2.865488 4.881449 1.403242 2.477608 14 C 2.840747 2.976825 5.885199 2.438607 3.838770 15 C 3.721681 3.835012 5.633540 2.918722 5.023695 16 C 1.736110 4.167576 7.189665 2.963586 4.262291 17 C 1.717803 6.239766 9.565119 5.029749 5.927354 18 C 2.540270 6.274446 8.847239 4.135902 5.337413 19 C 8.191179 11.527716 12.412879 8.053961 9.164630 20 C 3.985440 7.569810 9.577513 4.821901 6.046054 21 C 4.698979 8.635153 10.919502 6.138321 7.032210 22 C 6.073636 9.869594 11.738871 7.028568 7.942705 23 C 6.757473 10.156322 11.350371 6.832471 7.988805 24 C 6.293038 9.274076 10.067099 5.681511 7.135833 25 C 4.977012 7.951073 9.107995 4.543404 6.112819 26 C 5.237046 2.371049 3.619214 2.352038 2.970228 27 C 6.417498 3.622820 2.345904 2.645217 3.585941 28 C 7.574550 4.074608 1.341414 4.031146 4.587903 29 C 7.795007 3.615845 2.347386 4.941261 5.063938 30 C 6.858591 2.344686 3.605919 4.790696 4.646131 31 C 5.538869 1.354749 4.061480 3.675623 3.636228 32 H 8.038672 6.894534 6.636418 4.725460 3.121263 33 H 6.754472 3.384343 4.815614 4.217482 2.135533 34 H 4.199101 4.773211 5.746698 0.972994 3.152418 35 H 2.829159 2.244248 6.199514 3.356498 4.130040 36 H 2.454820 7.142143 10.642650 6.093885 6.854103 37 H 4.420248 8.619932 11.417819 6.630103 7.275120 38 H 6.774909 10.722396 12.778820 8.048617 8.790022 39 H 7.120347 9.737248 9.938553 5.872242 7.469075 40 H 4.915374 7.350902 8.113841 3.694230 5.616696 41 H 6.586021 4.512588 2.588241 2.256094 3.703528 42 H 8.827691 4.507116 2.584710 5.983615 6.025977 43 H 7.277490 2.555260 4.507296 5.756748 5.379093 44 H 4.107053 2.295200 6.117090 3.357881 2.080395 45 H 3.526692 3.831808 6.739162 2.716423 2.043910 46 H 4.207752 4.675076 5.557543 2.569199 5.122013 47 H 3.480754 4.404619 6.602557 3.911528 5.938933 48 H 4.616680 3.535907 4.887658 3.292827 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445141 6.412535 0.000000 9 N 9.187402 11.286206 7.630624 0.000000 10 C 1.319266 1.359559 5.729259 9.974917 0.000000 11 C 2.202693 1.318435 5.644451 11.343585 2.086656 12 C 2.429665 3.600909 3.344658 10.006709 3.469312 13 C 3.282590 4.356157 2.974271 10.028036 4.252069 14 C 4.606274 5.853761 2.479592 10.053839 5.702872 15 C 5.699467 6.843737 3.168264 10.355929 6.710112 16 C 4.722616 6.413069 1.300666 8.886851 5.981881 17 C 6.062951 8.056195 2.307917 7.753812 7.380554 18 C 5.262745 7.371954 1.381134 6.861521 6.567239 19 C 8.258014 10.411386 6.490061 1.157518 9.128658 20 C 5.646184 7.875362 2.466388 5.387254 6.872100 21 C 6.556774 8.807341 3.730866 4.830889 7.746934 22 C 7.279065 9.533184 4.876362 3.507832 8.363924 23 C 7.197681 9.411658 5.083730 2.596176 8.185959 24 C 6.375916 8.542409 4.250994 3.510536 7.358422 25 C 5.544911 7.731903 2.869670 4.834194 6.657175 26 C 3.988890 4.265087 4.440790 11.390535 4.584003 27 C 4.333681 4.299241 5.228586 11.614027 4.653596 28 C 5.404168 4.840008 6.577392 12.945501 5.479039 29 C 6.098792 5.321192 7.231387 14.002417 6.168808 30 C 5.859202 5.289524 6.687673 13.825591 6.115613 31 C 4.871770 4.781374 5.350098 12.581167 5.372555 32 H 2.098721 2.151035 6.354893 9.693735 1.080432 33 H 3.230820 2.148826 6.125875 12.279365 3.148068 34 H 3.145751 4.894232 2.016435 8.195094 4.254657 35 H 5.106461 6.114418 3.321553 10.946522 6.145306 36 H 6.938775 8.956956 3.349986 7.703600 8.245686 37 H 6.922192 9.127476 4.066648 5.637192 8.139902 38 H 8.110619 10.349074 5.836238 3.483979 9.167660 39 H 6.634479 8.688312 4.894491 3.489082 7.492794 40 H 5.128811 7.204304 2.519697 5.651248 6.210702 41 H 4.121980 4.353678 4.999511 10.842401 4.442582 42 H 7.036552 6.029463 8.306986 15.014321 6.979265 43 H 6.656180 5.978974 7.432218 14.713301 6.893943 44 H 3.259954 3.978600 4.038773 10.910622 4.128325 45 H 2.506883 4.192597 2.724925 9.139424 3.744308 46 H 5.565102 6.844480 2.972822 9.620288 6.558383 47 H 6.612048 7.847643 3.467753 10.532138 7.686547 48 H 6.028856 6.828323 4.173105 11.315483 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332638 1.550277 0.000000 14 C 4.757846 2.549512 1.560284 0.000000 15 C 5.823322 3.914569 2.549920 1.534527 0.000000 16 C 5.431430 2.956385 2.519682 1.506434 2.483362 17 C 7.213040 4.762384 4.813706 3.913962 4.678828 18 C 6.666190 4.352936 4.273118 3.670947 4.347252 19 C 10.383345 8.933456 8.947542 8.927205 9.260030 20 C 7.384702 5.330368 5.292973 4.938427 5.479182 21 C 8.371010 6.359996 6.527513 6.144262 6.769298 22 C 9.254021 7.440831 7.598718 7.344155 7.883411 23 C 9.254834 7.635207 7.637355 7.540659 7.922989 24 C 8.372453 6.804422 6.617753 6.603142 6.862456 25 C 7.391676 5.607137 5.360151 5.240015 5.551679 26 C 3.205163 2.505047 1.524031 2.531404 3.009776 27 C 3.568172 3.563117 2.535887 3.625760 3.681618 28 C 4.203037 4.693193 3.806573 4.771998 4.693539 29 C 4.523689 5.048763 4.346820 5.122782 5.147430 30 C 4.237493 4.365211 3.842853 4.415303 4.689000 31 C 3.584147 3.090221 2.554047 3.111838 3.649200 32 H 3.129568 4.454427 5.178357 6.606809 7.553483 33 H 1.081597 2.861584 3.525868 4.817418 5.837191 34 H 4.281850 2.622222 1.931533 2.536915 3.106715 35 H 4.895388 2.768315 2.165949 1.093334 2.160867 36 H 8.138416 5.720322 5.871998 4.950008 5.679418 37 H 8.606593 6.502825 6.806544 6.303108 7.046348 38 H 10.092320 8.299545 8.558216 8.276055 8.865628 39 H 8.626694 7.271574 6.969381 7.084824 7.205603 40 H 6.838768 5.127723 4.648753 4.614744 4.772502 41 H 3.859469 3.810865 2.736482 3.877216 3.825184 42 H 5.346908 6.093338 5.429672 6.175239 6.117893 43 H 4.902177 5.042145 4.687620 5.084948 5.405953 44 H 2.748662 1.091606 2.187453 2.818659 4.240885 45 H 3.314488 1.091668 2.179275 2.761071 4.184078 46 H 5.981086 4.192750 2.765394 2.163005 1.091741 47 H 6.787350 4.713554 3.502545 2.171211 1.092239 48 H 5.787572 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610190 5.704017 0.000000 20 C 3.595350 2.535447 1.474387 4.229740 0.000000 21 C 4.715818 3.026317 2.502250 3.721980 1.400482 22 C 5.972772 4.403667 3.774442 2.455360 2.420821 23 C 6.316135 5.196861 4.265375 1.438659 2.791084 24 C 5.538796 4.937614 3.764482 2.456427 2.420365 25 C 4.154518 3.757123 2.486618 3.724069 1.399826 26 C 3.861387 6.237261 5.764051 10.336363 6.786031 27 C 4.890335 7.259059 6.597023 10.623145 7.434021 28 C 6.140720 8.543336 7.946923 11.972658 8.815746 29 C 6.575366 8.973364 8.566076 12.990142 9.583940 30 C 5.852803 8.173535 7.947323 12.764389 9.096522 31 C 4.503732 6.807720 6.584549 11.501034 7.754060 32 H 6.771833 7.995974 7.091455 8.940790 7.186851 33 H 5.693860 7.604649 7.196169 11.288506 8.065669 34 H 2.522472 4.278909 3.262418 7.142203 3.856188 35 H 2.120274 4.255642 4.327231 9.806265 5.702963 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737935 2.724185 4.589582 2.159709 38 H 6.862701 5.071779 4.650708 2.671082 3.405947 39 H 6.184730 5.877932 4.636271 2.673106 3.405342 40 H 3.772835 4.023317 2.683258 4.600322 2.149140 41 H 4.929960 7.191074 6.352621 9.895164 7.004762 42 H 7.641058 10.040343 9.644634 14.016564 10.657957 43 H 6.484416 8.709536 8.627264 13.634126 9.850258 44 H 3.351598 5.078067 4.946091 9.821032 6.065596 45 H 2.564222 3.917425 3.498408 8.054349 4.423360 46 H 2.756047 4.794590 4.179175 8.561058 5.074684 47 H 2.696661 4.495642 4.398054 9.428241 5.583249 48 H 3.437404 5.712079 5.401918 10.235652 6.524931 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043163 9.094187 9.062695 7.972200 6.755479 27 C 8.751698 9.673142 9.446137 8.242725 7.147625 28 C 10.133495 11.059481 10.815949 9.594861 8.519492 29 C 10.860035 11.885012 11.770833 10.608569 9.453305 30 C 10.304274 11.426035 11.472679 10.406440 9.166414 31 C 8.939916 10.082328 10.183444 9.165290 7.896542 32 H 7.977273 8.427387 8.140809 7.360470 6.849480 33 H 9.077002 10.046692 10.108153 9.211382 8.149059 34 H 5.175493 6.058436 5.889991 4.774826 3.598529 35 H 6.796191 8.068385 8.396185 7.547223 6.170881 36 H 2.926057 4.245388 5.259626 5.274995 4.279019 37 H 1.084880 2.136478 3.387538 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395725 3.874526 3.393474 2.146625 1.083823 41 H 8.344015 9.150896 8.790040 7.531592 6.537549 42 H 11.939715 12.955286 12.815466 11.634124 10.498766 43 H 11.007178 12.180943 12.313827 11.297233 10.025340 44 H 7.008919 8.169851 8.492986 7.737047 6.502765 45 H 5.355595 6.449364 6.740571 6.029496 4.845798 46 H 6.432110 7.417470 7.287069 6.130045 4.898510 47 H 6.784358 7.936820 8.077373 7.109276 5.797341 48 H 7.829503 8.930516 8.921450 7.809922 6.527689 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403888 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720080 2.392787 1.384552 32 H 5.555769 5.486426 6.282376 7.062414 7.116597 33 H 3.026011 3.484115 3.852053 3.854827 3.435912 34 H 3.200845 3.615026 5.001344 5.883095 5.640079 35 H 2.739865 4.020296 4.968304 5.018287 4.062167 36 H 7.288098 8.332768 9.610352 10.006585 9.160137 37 H 8.325691 9.172521 10.535552 11.145371 10.466050 38 H 10.066709 10.690394 12.076592 12.870371 12.364811 39 H 8.213309 8.302483 9.607641 10.716259 10.653871 40 H 5.948246 6.225178 7.578001 8.564216 8.370363 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734895 3.973918 4.898681 4.949043 4.018689 45 H 3.456500 4.470856 5.686997 6.109059 5.412058 46 H 3.350400 3.701928 4.812331 5.528518 5.299707 47 H 4.010671 4.736863 5.666160 6.000059 5.444451 48 H 2.669740 3.181407 3.947208 4.292502 3.923323 31 32 33 34 35 31 C 0.000000 32 H 6.411540 0.000000 33 H 2.987868 4.162497 0.000000 34 H 4.436404 4.881026 4.865407 0.000000 35 H 2.792148 7.124611 4.746482 3.537604 0.000000 36 H 7.798873 8.815315 8.533795 5.318119 5.198802 37 H 9.084042 8.440375 9.244458 5.702659 6.800880 38 H 11.008033 9.191816 10.887744 7.081051 8.937809 39 H 9.484310 7.400048 9.494054 5.053192 8.091925 40 H 7.156039 6.464333 7.559784 2.810638 5.629113 41 H 3.371465 5.128749 4.055766 3.180200 4.515090 42 H 3.388367 7.825356 4.616159 6.935452 6.025880 43 H 2.133800 7.914548 3.969322 6.558044 4.529358 44 H 2.787704 5.163009 2.714194 3.617907 2.592944 45 H 4.094696 4.590170 3.807012 2.510087 3.091219 46 H 4.293684 7.291117 6.156104 2.657885 3.062331 47 H 4.447394 8.528198 6.766037 3.933974 2.517889 48 H 3.119821 7.773031 5.643911 3.751410 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309967 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289124 4.958116 4.298250 0.000000 40 H 4.746976 4.295628 4.958571 2.481847 0.000000 41 H 8.267792 8.877804 10.191167 7.486521 5.567724 42 H 11.068908 12.228506 13.944778 11.703284 9.590527 43 H 9.643799 11.082713 13.086147 11.599340 9.274036 44 H 5.965956 7.004320 8.971563 8.267317 6.075462 45 H 4.824943 5.459901 7.269936 6.604460 4.538281 46 H 5.807208 6.867837 8.445845 6.358065 4.011284 47 H 5.388620 6.974386 8.872141 7.525401 5.128631 48 H 6.710538 8.108402 9.923076 8.076512 5.683571 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945766 4.491577 0.000000 45 H 4.550926 7.164022 6.059301 1.779293 0.000000 46 H 3.530805 6.493104 6.136215 4.755737 4.369444 47 H 4.902378 6.922409 6.029083 4.927149 4.844574 48 H 3.520056 5.196632 4.635351 4.446890 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367504 0.0722973 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1211011387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000039 0.000024 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3276 3010. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1006. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3023 2457. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 4 cycles NFock= 4 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000174 -0.000004338 -0.000002033 2 9 -0.000001128 -0.000001897 -0.000000469 3 9 0.000001858 0.000004345 0.000001623 4 8 0.000000730 0.000001415 0.000000484 5 7 -0.000002514 0.000000785 0.000001702 6 7 -0.000003290 0.000002020 0.000001959 7 7 -0.000004094 0.000003472 0.000002818 8 7 0.000000990 -0.000001165 -0.000000974 9 7 0.000001304 0.000001526 0.000000484 10 6 -0.000004017 0.000003041 0.000002578 11 6 -0.000003084 0.000002041 0.000001774 12 6 -0.000002050 0.000000029 0.000000525 13 6 0.000000304 -0.000000382 -0.000000076 14 6 0.000000529 -0.000001553 -0.000001120 15 6 0.000002884 -0.000001243 -0.000001612 16 6 0.000000760 -0.000002171 -0.000001309 17 6 -0.000000040 -0.000003937 -0.000002002 18 6 0.000000305 -0.000002203 -0.000001239 19 6 0.000000879 0.000001033 -0.000000081 20 6 0.000000508 -0.000001430 -0.000000915 21 6 -0.000000205 -0.000002241 -0.000000769 22 6 -0.000000125 -0.000001446 -0.000000620 23 6 0.000000992 0.000000090 -0.000000252 24 6 0.000001820 0.000000893 -0.000000059 25 6 0.000001646 0.000000086 -0.000000442 26 6 0.000000113 0.000000770 0.000000317 27 6 0.000000909 0.000002319 0.000000803 28 6 0.000001555 0.000002761 0.000000777 29 6 0.000000366 0.000001881 0.000000916 30 6 -0.000000250 0.000000340 0.000000118 31 6 -0.000000317 -0.000000334 -0.000000040 32 1 -0.000004139 0.000004179 0.000003318 33 1 -0.000003593 0.000001298 0.000001744 34 1 0.000000776 0.000000779 0.000000280 35 1 0.000000328 -0.000002532 -0.000001265 36 1 -0.000000272 -0.000004906 -0.000002344 37 1 -0.000000885 -0.000003512 -0.000001436 38 1 -0.000000617 -0.000002097 -0.000000871 39 1 0.000002347 0.000002188 0.000000305 40 1 0.000002083 0.000000766 -0.000000278 41 1 0.000001531 0.000002967 0.000001030 42 1 0.000000760 0.000002376 0.000000883 43 1 -0.000000686 -0.000000528 -0.000000035 44 1 -0.000002625 -0.000001332 0.000000278 45 1 -0.000002243 -0.000000962 0.000000182 46 1 0.000003435 -0.000000232 -0.000001128 47 1 0.000003542 -0.000002225 -0.000002210 48 1 0.000003091 -0.000000735 -0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004906 RMS 0.000001857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000095 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= 9.28D-11 DEPred=-5.06D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.40312062D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616922D-03 Quartic linear search produced a step of -0.85508. Iteration 1 RMS(Cart)= 0.00004797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 0.00000 -0.00000 2.53490 R5 2.65174 0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 -0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 0.00000 2.18739 R16 2.04172 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0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 -0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 -0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 -0.00000 0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 0.00000 2.62039 R46 2.04530 0.00000 0.00000 -0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 -0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 -0.00000 0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 -0.00000 0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 0.00000 1.92699 A13 2.14271 -0.00000 -0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 -0.00000 0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91876 -0.00000 -0.00000 0.00000 -0.00000 1.91876 A20 1.90534 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 2.09061 A58 2.09327 -0.00000 -0.00000 0.00000 0.00000 2.09327 A59 2.09930 0.00000 0.00000 -0.00000 0.00000 2.09930 A60 2.08849 -0.00000 -0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 0.00000 0.00000 -0.00000 0.00000 2.09112 A62 2.10357 0.00000 -0.00000 0.00000 0.00000 2.10357 A63 2.10432 -0.00000 0.00000 -0.00000 0.00000 2.10432 A64 2.08205 0.00000 0.00000 -0.00000 0.00000 2.08205 A65 2.09679 -0.00000 -0.00000 0.00000 -0.00000 2.09679 A66 2.10525 0.00000 0.00000 -0.00000 0.00000 2.10525 A67 2.12996 -0.00000 -0.00000 0.00000 0.00000 2.12996 A68 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 -0.00000 -0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 -0.00000 -0.00000 0.00000 -0.00000 2.10149 A72 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 0.00000 0.00000 -0.00000 0.00000 2.07329 A74 2.13985 -0.00000 -0.00000 0.00000 -0.00000 2.13985 A75 2.06370 0.00000 0.00000 -0.00000 0.00000 2.06370 A76 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D100 0.00387 -0.00000 0.00000 0.00000 0.00000 0.00387 D101 -3.10763 -0.00000 -0.00000 0.00000 -0.00000 -3.10764 D102 0.02451 0.00000 -0.00000 0.00000 0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 -0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 -0.00000 0.00000 3.13154 D105 -0.02332 0.00000 -0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 0.00000 0.00000 -0.00000 0.00000 3.10529 D107 -3.12983 0.00000 -0.00000 0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 -0.00000 0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D115 -0.00163 -0.00000 -0.00000 0.00000 0.00000 -0.00163 D116 3.13848 -0.00000 -0.00000 0.00000 0.00000 3.13848 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 -0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 -0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.977209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963350 7.933982 6.651635 2 9 0 -2.033486 10.791882 2.892931 3 9 0 2.330447 9.570825 -0.073264 4 8 0 1.107538 8.410832 4.416126 5 7 0 1.139983 11.152626 5.064390 6 7 0 2.168742 10.875918 5.890116 7 7 0 2.738520 12.508549 4.434601 8 7 0 -0.478880 7.355816 6.488332 9 7 0 3.707010 4.241674 12.056714 10 6 0 3.100278 11.713530 5.476463 11 6 0 1.500068 12.121403 4.200886 12 6 0 -0.086703 10.387080 5.130328 13 6 0 -0.047050 9.169786 4.171170 14 6 0 -1.327773 8.298336 4.357738 15 6 0 -1.293616 7.068920 3.440053 16 6 0 -1.457886 7.852542 5.790806 17 6 0 -2.195273 7.250125 8.027587 18 6 0 -0.874474 7.014117 7.766721 19 6 0 2.936081 4.713992 11.333919 20 6 0 0.108865 6.431826 8.698279 21 6 0 -0.140700 6.388307 10.075659 22 6 0 0.780893 5.823559 10.942999 23 6 0 1.975860 5.299554 10.436794 24 6 0 2.241277 5.346964 9.064420 25 6 0 1.310559 5.910774 8.204369 26 6 0 0.048638 9.668729 2.734309 27 6 0 1.163743 9.371497 1.952158 28 6 0 1.248246 9.869676 0.660848 29 6 0 0.260983 10.664943 0.101223 30 6 0 -0.856142 10.968312 0.872959 31 6 0 -0.940070 10.468419 2.161388 32 1 0 4.072577 11.757377 5.945556 33 1 0 0.833756 12.504644 3.439961 34 1 0 1.010900 8.011562 5.298146 35 1 0 -2.196967 8.913815 4.110622 36 1 0 -2.752094 7.042081 8.928920 37 1 0 -1.053366 6.815312 10.477746 38 1 0 0.587755 5.792838 12.009297 39 1 0 3.170495 4.941030 8.680807 40 1 0 1.505586 5.945971 7.138818 41 1 0 1.961108 8.762112 2.357490 42 1 0 0.371496 11.034068 -0.911212 43 1 0 -1.661407 11.585859 0.492824 44 1 0 -0.929920 11.037471 4.890370 45 1 0 -0.180561 10.044673 6.162649 46 1 0 -0.400367 6.477150 3.649367 47 1 0 -2.176680 6.447452 3.604250 48 1 0 -1.273999 7.375099 2.391691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812494 0.000000 3 F 8.713658 5.416014 0.000000 4 O 4.668729 4.225584 4.795384 0.000000 5 N 5.451272 3.862160 5.505886 2.817575 0.000000 6 N 5.964334 5.162258 6.106662 3.061935 1.347863 7 N 7.638929 5.300541 5.396072 4.410411 2.188717 8 N 2.556078 5.210591 7.473495 2.814928 4.366245 9 N 9.345679 12.642526 13.320329 9.083927 10.160880 10 C 7.241105 5.820620 5.998608 4.000392 2.080186 11 C 6.592630 3.995544 5.046121 3.737478 1.346784 12 C 4.075190 2.993289 5.795365 2.416993 1.447469 13 C 4.023025 2.865488 4.881449 1.403242 2.477608 14 C 2.840745 2.976821 5.885201 2.438608 3.838770 15 C 3.721640 3.834997 5.633539 2.918731 5.023697 16 C 1.736111 4.167579 7.189665 2.963585 4.262295 17 C 1.717803 6.239785 9.565124 5.029757 5.927393 18 C 2.540270 6.274444 8.847239 4.135901 5.337404 19 C 8.191179 11.527690 12.412874 8.053947 9.164549 20 C 3.985440 7.569797 9.577512 4.821894 6.046016 21 C 4.698979 8.635143 10.919507 6.138324 7.032190 22 C 6.073635 9.869577 11.738875 7.028567 7.942666 23 C 6.757473 10.156299 11.350367 6.832458 7.988734 24 C 6.293039 9.274051 10.067086 5.681487 7.135741 25 C 4.977013 7.951052 9.107983 4.543380 6.112739 26 C 5.237067 2.371049 3.619214 2.352038 2.970229 27 C 6.417511 3.622820 2.345904 2.645217 3.585941 28 C 7.574562 4.074608 1.341414 4.031146 4.587904 29 C 7.795022 3.615845 2.347386 4.941260 5.063941 30 C 6.858614 2.344686 3.605920 4.790696 4.646135 31 C 5.538896 1.354749 4.061480 3.675623 3.636232 32 H 8.038729 6.894542 6.636431 4.725459 3.121263 33 H 6.754541 3.384357 4.815613 4.217482 2.135532 34 H 4.199121 4.773209 5.746700 0.972994 3.152393 35 H 2.829163 2.244245 6.199521 3.356499 4.130035 36 H 2.454820 7.142169 10.642655 6.093896 6.854156 37 H 4.420247 8.619928 11.417831 6.630116 7.275129 38 H 6.774908 10.722382 12.778828 8.048622 8.789995 39 H 7.120348 9.737218 9.938534 5.872208 7.468961 40 H 4.915376 7.350880 8.113821 3.694189 5.616598 41 H 6.586029 4.512588 2.588242 2.256094 3.703526 42 H 8.827706 4.507116 2.584710 5.983615 6.025980 43 H 7.277515 2.555260 4.507296 5.756748 5.379098 44 H 4.107133 2.295198 6.117083 3.357882 2.080395 45 H 3.526761 3.831803 6.739162 2.716428 2.043911 46 H 4.207714 4.675061 5.557532 2.569207 5.122016 47 H 3.480687 4.404606 6.602558 3.911534 5.938933 48 H 4.616642 3.535883 4.887663 3.292841 5.219228 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445096 6.412498 0.000000 9 N 9.187296 11.286089 7.630625 0.000000 10 C 1.319266 1.359560 5.729216 9.974791 0.000000 11 C 2.202693 1.318435 5.644418 11.343490 2.086656 12 C 2.429665 3.600909 3.344628 10.006653 3.469312 13 C 3.282590 4.356161 2.974256 10.028014 4.252070 14 C 4.606271 5.853764 2.479596 10.053845 5.702871 15 C 5.699471 6.843743 3.168297 10.355985 6.710117 16 C 4.722615 6.413074 1.300666 8.886852 5.981881 17 C 6.062985 8.056233 2.307917 7.753811 7.380588 18 C 5.262729 7.371942 1.381134 6.861521 6.567222 19 C 8.257913 10.411279 6.490062 1.157518 9.128541 20 C 5.646134 7.875316 2.466388 5.387253 6.872048 21 C 6.556748 8.807315 3.730865 4.830889 7.746905 22 C 7.279016 9.533133 4.876361 3.507832 8.363869 23 C 7.197591 9.411566 5.083731 2.596176 8.185859 24 C 6.375798 8.542293 4.250997 3.510536 7.358293 25 C 5.544808 7.731808 2.869673 4.834194 6.657067 26 C 3.988893 4.265096 4.440780 11.390516 4.584009 27 C 4.333684 4.299249 5.228581 11.614016 4.653602 28 C 5.404173 4.840019 6.577387 12.945490 5.479049 29 C 6.098798 5.321206 7.231381 14.002402 6.168820 30 C 5.859208 5.289539 6.687664 13.825570 6.115624 31 C 4.871774 4.781386 5.350088 12.581144 5.372564 32 H 2.098721 2.151035 6.354848 9.693590 1.080432 33 H 3.230820 2.148826 6.125847 12.279280 3.148068 34 H 3.145721 4.894208 2.016430 8.195078 4.254628 35 H 5.106453 6.114418 3.321549 10.946517 6.145302 36 H 6.938824 8.957010 3.349986 7.703597 8.245736 37 H 6.922199 9.127483 4.066645 5.637192 8.139909 38 H 8.110585 10.349037 5.836237 3.483979 9.167621 39 H 6.634332 8.688165 4.894495 3.489082 7.492630 40 H 5.128685 7.204189 2.519702 5.651248 6.210571 41 H 4.121982 4.353682 4.999506 10.842393 4.442586 42 H 7.036559 6.029479 8.306980 15.014306 6.979278 43 H 6.656187 5.978991 7.432210 14.713277 6.893955 44 H 3.259953 3.978599 4.038750 10.910567 4.128324 45 H 2.506884 4.192597 2.724888 9.139366 3.744308 46 H 5.565109 6.844486 2.972867 9.620363 6.558390 47 H 6.612049 7.847648 3.467792 10.532209 7.686550 48 H 6.028862 6.828331 4.173134 11.315541 6.890000 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332641 1.550278 0.000000 14 C 4.757849 2.549511 1.560284 0.000000 15 C 5.823326 3.914570 2.549921 1.534528 0.000000 16 C 5.431437 2.956393 2.519685 1.506435 2.483363 17 C 7.213081 4.762423 4.813721 3.913962 4.678813 18 C 6.666183 4.352934 4.273116 3.670949 4.347268 19 C 10.383257 8.933403 8.947521 8.927210 9.260083 20 C 7.384665 5.330344 5.292963 4.938430 5.479214 21 C 8.370989 6.359984 6.527510 6.144264 6.769322 22 C 9.253979 7.440806 7.598710 7.344158 7.883445 23 C 9.254758 7.635160 7.637337 7.540664 7.923038 24 C 8.372358 6.804362 6.617726 6.603149 6.862515 25 C 7.391597 5.607084 5.360126 5.240021 5.551733 26 C 3.205169 2.505046 1.524031 2.531404 3.009772 27 C 3.568175 3.563115 2.535887 3.625762 3.681618 28 C 4.203042 4.693192 3.806573 4.772000 4.693536 29 C 4.523698 5.048761 4.346820 5.122782 5.147421 30 C 4.237504 4.365210 3.842853 4.415301 4.688988 31 C 3.584157 3.090220 2.554047 3.111837 3.649188 32 H 3.129567 4.454426 5.178358 6.606808 7.553489 33 H 1.081597 2.861584 3.525871 4.817422 5.837192 34 H 4.281828 2.622209 1.931532 2.536928 3.106748 35 H 4.895389 2.768308 2.165948 1.093334 2.160867 36 H 8.138471 5.720371 5.872017 4.950008 5.679397 37 H 8.606602 6.502833 6.806550 6.303107 7.046358 38 H 10.092290 8.299528 8.558211 8.276057 8.865657 39 H 8.626574 7.271499 6.969347 7.084832 7.205672 40 H 6.838672 5.127657 4.648719 4.614753 4.772568 41 H 3.859469 3.810864 2.736482 3.877218 3.825189 42 H 5.346916 6.093336 5.429672 6.175239 6.117884 43 H 4.902189 5.042143 4.687621 5.084946 5.405938 44 H 2.748660 1.091606 2.187454 2.818660 4.240883 45 H 3.314488 1.091668 2.179275 2.761068 4.184081 46 H 5.981088 4.192754 2.765394 2.163005 1.091741 47 H 6.787354 4.713555 3.502546 2.171211 1.092239 48 H 5.787576 4.240500 2.809422 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474387 4.229740 0.000000 21 C 4.715817 3.026317 2.502250 3.721980 1.400482 22 C 5.972771 4.403666 3.774441 2.455360 2.420821 23 C 6.316136 5.196860 4.265375 1.438659 2.791083 24 C 5.538798 4.937613 3.764482 2.456427 2.420365 25 C 4.154521 3.757123 2.486618 3.724069 1.399826 26 C 3.861389 6.237273 5.764050 10.336346 6.786024 27 C 4.890336 7.259067 6.597023 10.623134 7.434016 28 C 6.140721 8.543344 7.946923 11.972648 8.815742 29 C 6.575368 8.973373 8.566075 12.990128 9.583934 30 C 5.852805 8.173548 7.947323 12.764370 9.096515 31 C 4.503734 6.807735 6.584548 11.501013 7.754051 32 H 6.771831 7.996006 7.091435 8.940656 7.186793 33 H 5.693869 7.604690 7.196165 11.288428 8.065637 34 H 2.522480 4.278922 3.262421 7.142187 3.856182 35 H 2.120273 4.255641 4.327228 9.806259 5.702958 36 H 3.489926 1.079692 2.208382 6.599951 2.934398 37 H 4.817353 2.737936 2.724185 4.589582 2.159709 38 H 6.862700 5.071779 4.650708 2.671082 3.405947 39 H 6.184733 5.877931 4.636271 2.673106 3.405342 40 H 3.772839 4.023317 2.683259 4.600322 2.149140 41 H 4.929960 7.191079 6.352621 9.895157 7.004759 42 H 7.641059 10.040351 9.644634 14.016550 10.657952 43 H 6.484419 8.709550 8.627263 13.634104 9.850250 44 H 3.351612 5.078114 4.946094 9.820981 6.065576 45 H 2.564228 3.917468 3.498404 8.054294 4.423331 46 H 2.756050 4.794579 4.179200 8.561130 5.074730 47 H 2.696660 4.495614 4.398070 9.428308 5.583287 48 H 3.437404 5.712065 5.401933 10.235707 6.524962 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043161 9.094181 9.062680 7.972179 6.755459 27 C 8.751701 9.673142 9.446127 8.242707 7.147609 28 C 10.133498 11.059481 10.815941 9.594846 8.519478 29 C 10.860034 11.885008 11.770821 10.608551 9.453291 30 C 10.304270 11.426026 11.472663 10.406420 9.166398 31 C 8.939910 10.082318 10.183426 9.165267 7.896523 32 H 7.977240 8.427325 8.140695 7.360323 6.849360 33 H 9.076984 10.046655 10.108086 9.211300 8.148991 34 H 5.175497 6.058434 5.889978 4.774801 3.598505 35 H 6.796182 8.068377 8.396179 7.547221 6.170880 36 H 2.926057 4.245387 5.259624 5.274992 4.279017 37 H 1.084880 2.136478 3.387538 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083823 41 H 8.344021 9.150900 8.790033 7.531576 6.537533 42 H 11.939714 12.955282 12.815455 11.634108 10.498752 43 H 11.007171 12.180931 12.313809 11.297213 10.025323 44 H 7.008910 8.169827 8.492942 7.736992 6.502719 45 H 5.355581 6.449336 6.740521 6.029431 4.845738 46 H 6.432149 7.417521 7.287136 6.130122 4.898580 47 H 6.784383 7.936858 8.077433 7.109351 5.797410 48 H 7.829527 8.930550 8.921500 7.809981 6.527742 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555776 5.486434 6.282388 7.062428 7.116609 33 H 3.026015 3.484115 3.852056 3.854833 3.435923 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739868 4.020301 4.968311 5.018292 4.062171 36 H 7.288113 8.332778 9.610361 10.006598 9.160155 37 H 8.325696 9.172530 10.535561 11.145375 10.466051 38 H 10.066707 10.690398 12.076595 12.870369 12.364804 39 H 8.213281 8.302459 9.607619 10.716235 10.653845 40 H 5.948220 6.225153 7.577980 8.564197 8.370343 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734891 3.973913 4.898674 4.949035 4.018683 45 H 3.456499 4.470857 5.686997 6.109057 5.412055 46 H 3.350391 3.701920 4.812318 5.528501 5.299689 47 H 4.010669 4.736864 5.666159 6.000053 5.444442 48 H 2.669737 3.181412 3.947208 4.292492 3.923306 31 32 33 34 35 31 C 0.000000 32 H 6.411549 0.000000 33 H 2.987879 4.162497 0.000000 34 H 4.436404 4.880996 4.865390 0.000000 35 H 2.792150 7.124606 4.746485 3.537610 0.000000 36 H 7.798893 8.815362 8.533850 5.318133 5.198803 37 H 9.084043 8.440381 9.244466 5.702671 6.800868 38 H 11.008025 9.191771 10.887717 7.081054 8.937798 39 H 9.484282 7.399860 9.493950 5.053159 8.091926 40 H 7.156017 6.464189 7.559702 2.810596 5.629117 41 H 3.371464 5.128755 4.055763 3.180202 4.515095 42 H 3.388367 7.825372 4.616165 6.935453 6.025886 43 H 2.133800 7.914561 3.969335 6.558044 4.529361 44 H 2.787699 5.163008 2.714191 3.617898 2.592938 45 H 4.094693 4.590170 3.807010 2.510076 3.091205 46 H 4.293669 7.291125 6.156103 2.657926 3.062330 47 H 4.447385 8.528202 6.766040 3.934005 2.517890 48 H 3.119804 7.773042 5.643911 3.751444 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309971 0.000000 38 H 4.712104 2.466653 0.000000 39 H 6.289120 4.958116 4.298251 0.000000 40 H 4.746974 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877817 10.191176 7.486496 5.567697 42 H 11.068920 12.228511 13.944777 11.703262 9.590509 43 H 9.643819 11.082712 13.086136 11.599315 9.274018 44 H 5.966017 7.004330 8.971546 8.267249 6.075407 45 H 4.824998 5.459910 7.269917 6.604382 4.538210 46 H 5.807189 6.867861 8.445892 6.358153 4.011368 47 H 5.388580 6.974389 8.872172 7.525491 5.128717 48 H 6.710517 8.108411 9.923105 8.076583 5.683635 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466630 5.945758 4.491571 0.000000 45 H 4.550928 7.164020 6.059297 1.779292 0.000000 46 H 3.530803 6.493086 6.136196 4.755738 4.369453 47 H 4.902383 6.922402 6.029072 4.927148 4.844574 48 H 3.520070 5.196622 4.635330 4.446881 4.747879 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1214516560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= 0.000004 0.000013 -0.000016 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000064 -0.000023 0.000019 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2632. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1107 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3130. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2201 1155. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000040 -0.000004194 -0.000002111 2 9 -0.000001180 -0.000001787 -0.000000503 3 9 0.000001975 0.000004331 0.000001505 4 8 0.000000738 0.000001417 0.000000434 5 7 -0.000002979 0.000001194 0.000001480 6 7 -0.000002934 0.000002023 0.000001969 7 7 -0.000004032 0.000003220 0.000002953 8 7 0.000000661 -0.000001289 -0.000000951 9 7 0.000001191 0.000001637 0.000000381 10 6 -0.000003708 0.000003202 0.000002623 11 6 -0.000003462 0.000001764 0.000001925 12 6 -0.000002034 -0.000000464 0.000000411 13 6 -0.000000122 0.000000067 -0.000000033 14 6 0.000000965 -0.000001446 -0.000000990 15 6 0.000003000 -0.000001153 -0.000001413 16 6 0.000000736 -0.000002261 -0.000001257 17 6 -0.000000038 -0.000004027 -0.000001883 18 6 0.000000503 -0.000002219 -0.000001360 19 6 0.000001155 0.000000801 0.000000158 20 6 0.000000570 -0.000001476 -0.000000863 21 6 -0.000000160 -0.000002254 -0.000001049 22 6 -0.000000011 -0.000001541 -0.000000720 23 6 0.000000832 0.000000190 -0.000000243 24 6 0.000001700 0.000000990 -0.000000065 25 6 0.000001448 0.000000136 -0.000000391 26 6 0.000000279 0.000000579 0.000000234 27 6 0.000000975 0.000002272 0.000000784 28 6 0.000001135 0.000002815 0.000001089 29 6 0.000000681 0.000001846 0.000000709 30 6 -0.000000239 0.000000328 0.000000170 31 6 -0.000000328 -0.000000364 0.000000008 32 1 -0.000004094 0.000004190 0.000003325 33 1 -0.000003524 0.000001345 0.000001745 34 1 0.000000633 0.000000722 0.000000203 35 1 0.000000246 -0.000002592 -0.000001378 36 1 -0.000000297 -0.000004910 -0.000002309 37 1 -0.000000938 -0.000003486 -0.000001423 38 1 -0.000000592 -0.000002120 -0.000000855 39 1 0.000002375 0.000002208 0.000000349 40 1 0.000002088 0.000000812 -0.000000262 41 1 0.000001483 0.000003036 0.000000994 42 1 0.000000725 0.000002371 0.000000927 43 1 -0.000000735 -0.000000506 -0.000000044 44 1 -0.000002632 -0.000001285 0.000000217 45 1 -0.000002149 -0.000000844 0.000000225 46 1 0.000003433 -0.000000205 -0.000001172 47 1 0.000003500 -0.000002294 -0.000002214 48 1 0.000003121 -0.000000779 -0.000001328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004910 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000091 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= -1.09D-10 DEPred=-2.98D-11 R= 3.65D+00 Trust test= 3.65D+00 RLast= 1.73D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.88380526D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00829 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85650 0.00000 0.00000 -0.00000 -0.00000 1.85650 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92152 0.00000 0.00000 0.00000 0.00000 1.92152 A25 1.90483 -0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92530 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 -0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 -0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 0.00000 0.00000 0.00000 0.00000 2.10563 A52 2.09693 -0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 -0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 -0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13848 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 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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=-3.451048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963362 7.933951 6.651622 2 9 0 -2.033474 10.791909 2.892954 3 9 0 2.330416 9.570806 -0.073286 4 8 0 1.107536 8.410822 4.416116 5 7 0 1.140004 11.152610 5.064391 6 7 0 2.168763 10.875892 5.890113 7 7 0 2.738550 12.508520 4.434598 8 7 0 -0.478882 7.355824 6.488332 9 7 0 3.707020 4.241730 12.056735 10 6 0 3.100305 11.713495 5.476457 11 6 0 1.500094 12.121384 4.200886 12 6 0 -0.086688 10.387074 5.130333 13 6 0 -0.047049 9.169783 4.171169 14 6 0 -1.327777 8.298340 4.357737 15 6 0 -1.293628 7.068927 3.440048 16 6 0 -1.457890 7.852542 5.790803 17 6 0 -2.195286 7.250091 8.027572 18 6 0 -0.874480 7.014107 7.766716 19 6 0 2.936088 4.714035 11.333934 20 6 0 0.108860 6.431826 8.698279 21 6 0 -0.140729 6.388269 10.075653 22 6 0 0.780867 5.823533 10.942998 23 6 0 1.975863 5.299582 10.436804 24 6 0 2.241304 5.347031 9.064435 25 6 0 1.310582 5.910826 8.204379 26 6 0 0.048634 9.668732 2.734309 27 6 0 1.163728 9.371488 1.952146 28 6 0 1.248226 9.869669 0.660837 29 6 0 0.260968 10.664952 0.101225 30 6 0 -0.856145 10.968333 0.872972 31 6 0 -0.940068 10.468436 2.161399 32 1 0 4.072606 11.757332 5.945546 33 1 0 0.833782 12.504632 3.439965 34 1 0 1.010897 8.011549 5.298136 35 1 0 -2.196969 8.913824 4.110625 36 1 0 -2.752112 7.042032 8.928899 37 1 0 -1.053417 6.815232 10.477733 38 1 0 0.587709 5.792781 12.009291 39 1 0 3.170543 4.941138 8.680831 40 1 0 1.505627 5.946053 7.138833 41 1 0 1.961088 8.762089 2.357468 42 1 0 0.371477 11.034080 -0.911210 43 1 0 -1.661406 11.585892 0.492846 44 1 0 -0.929902 11.037471 4.890386 45 1 0 -0.180541 10.044660 6.162652 46 1 0 -0.400383 6.477150 3.649360 47 1 0 -2.176697 6.447464 3.604244 48 1 0 -1.274011 7.375109 2.391687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812504 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668737 4.225583 4.795387 0.000000 5 N 5.451301 3.862151 5.505898 2.817573 0.000000 6 N 5.964362 5.162249 6.106678 3.061935 1.347863 7 N 7.638958 5.300532 5.396087 4.410406 2.188717 8 N 2.556079 5.210584 7.473495 2.814928 4.366232 9 N 9.345680 12.642508 13.320341 9.083925 10.160842 10 C 7.241134 5.820610 5.998625 4.000388 2.080186 11 C 6.592658 3.995534 5.046131 3.737472 1.346785 12 C 4.075216 2.993282 5.795372 2.416992 1.447469 13 C 4.023035 2.865487 4.881450 1.403242 2.477608 14 C 2.840744 2.976824 5.885194 2.438608 3.838770 15 C 3.721624 3.835008 5.633526 2.918729 5.023696 16 C 1.736112 4.167579 7.189662 2.963587 4.262297 17 C 1.717803 6.239789 9.565124 5.029765 5.927415 18 C 2.540271 6.274441 8.847242 4.135905 5.337407 19 C 8.191179 11.527673 12.412886 8.053945 9.164515 20 C 3.985440 7.569790 9.577518 4.821897 6.046007 21 C 4.698977 8.635143 10.919527 6.138342 7.032209 22 C 6.073634 9.869573 11.738895 7.028581 7.942673 23 C 6.757474 10.156285 11.350377 6.832458 7.988706 24 C 6.293042 9.274029 10.067084 5.681471 7.135683 25 C 4.977016 7.951033 9.107978 4.543362 6.112685 26 C 5.237072 2.371049 3.619214 2.352039 2.970230 27 C 6.417512 3.622820 2.345904 2.645220 3.585949 28 C 7.574561 4.074608 1.341414 4.031148 4.587912 29 C 7.795022 3.615845 2.347386 4.941262 5.063944 30 C 6.858617 2.344687 3.605920 4.790697 4.646134 31 C 5.538901 1.354749 4.061480 3.675623 3.636228 32 H 8.038758 6.894532 6.636450 4.725455 3.121262 33 H 6.754567 3.384346 4.815619 4.217476 2.135532 34 H 4.199129 4.773207 5.746703 0.972994 3.152391 35 H 2.829165 2.244250 6.199512 3.356499 4.130038 36 H 2.454820 7.142174 10.642656 6.093905 6.854184 37 H 4.420243 8.619938 11.417859 6.630144 7.275177 38 H 6.774905 10.722382 12.778856 8.048643 8.790019 39 H 7.120352 9.737188 9.938521 5.872179 7.468876 40 H 4.915382 7.350854 8.113801 3.694150 5.616513 41 H 6.586029 4.512588 2.588241 2.256097 3.703539 42 H 8.827705 4.507116 2.584710 5.983617 6.025984 43 H 7.277519 2.555261 4.507296 5.756749 5.379094 44 H 4.107158 2.295191 6.117092 3.357882 2.080396 45 H 3.526794 3.831797 6.739167 2.716423 2.043910 46 H 4.207697 4.675071 5.557523 2.569206 5.122014 47 H 3.480661 4.404617 6.602542 3.911533 5.938933 48 H 4.616628 3.535899 4.887645 3.292837 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445084 6.412485 0.000000 9 N 9.187250 11.286041 7.630626 0.000000 10 C 1.319265 1.359560 5.729203 9.974739 0.000000 11 C 2.202693 1.318435 5.644406 11.343449 2.086656 12 C 2.429664 3.600910 3.344615 10.006623 3.469311 13 C 3.282590 4.356159 2.974252 10.028005 4.252068 14 C 4.606272 5.853763 2.479596 10.053847 5.702870 15 C 5.699470 6.843739 3.168305 10.356003 6.710114 16 C 4.722618 6.413075 1.300666 8.886852 5.981882 17 C 6.063009 8.056257 2.307917 7.753811 7.380613 18 C 5.262732 7.371945 1.381134 6.861522 6.567225 19 C 8.257872 10.411237 6.490063 1.157518 9.128496 20 C 5.646124 7.875306 2.466389 5.387254 6.872038 21 C 6.556772 8.807339 3.730868 4.830889 7.746931 22 C 7.279026 9.533144 4.876364 3.507831 8.363881 23 C 7.197558 9.411533 5.083732 2.596176 8.185823 24 C 6.375727 8.542223 4.250996 3.510537 7.358215 25 C 5.544744 7.731747 2.869672 4.834195 6.656999 26 C 3.988895 4.265094 4.440778 11.390512 4.584008 27 C 4.333695 4.299256 5.228580 11.614020 4.653611 28 C 5.404184 4.840028 6.577387 12.945495 5.479059 29 C 6.098804 5.321210 7.231379 14.002402 6.168825 30 C 5.859208 5.289536 6.687662 13.825563 6.115623 31 C 4.871771 4.781381 5.350084 12.581135 5.372560 32 H 2.098720 2.151035 6.354835 9.693531 1.080432 33 H 3.230820 2.148826 6.125835 12.279242 3.148068 34 H 3.145720 4.894204 2.016428 8.195076 4.254624 35 H 5.106457 6.114421 3.321548 10.946515 6.145304 36 H 6.938855 8.957043 3.349986 7.703598 8.245770 37 H 6.922258 9.127542 4.066650 5.637191 8.139972 38 H 8.110615 10.349069 5.836241 3.483979 9.167655 39 H 6.634227 8.688059 4.894493 3.489083 7.492513 40 H 5.128583 7.204093 2.519699 5.651248 6.210465 41 H 4.121999 4.353694 4.999507 10.842402 4.442601 42 H 7.036566 6.029483 8.306979 15.014308 6.979284 43 H 6.656184 5.978985 7.432206 14.713267 6.893951 44 H 3.259952 3.978602 4.038735 10.910532 4.128325 45 H 2.506881 4.192597 2.724869 9.139329 3.744306 46 H 5.565107 6.844481 2.972876 9.620385 6.558385 47 H 6.612049 7.847645 3.467803 10.532235 7.686548 48 H 6.028860 6.828326 4.173140 11.315559 6.889996 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332639 1.550279 0.000000 14 C 4.757848 2.549512 1.560284 0.000000 15 C 5.823322 3.914571 2.549921 1.534528 0.000000 16 C 5.431438 2.956394 2.519685 1.506435 2.483362 17 C 7.213103 4.762441 4.813729 3.913961 4.678802 18 C 6.666185 4.352934 4.273118 3.670949 4.347268 19 C 10.383220 8.933376 8.947514 8.927212 9.260100 20 C 7.384656 5.330334 5.292961 4.938431 5.479220 21 C 8.371009 6.359996 6.527521 6.144267 6.769322 22 C 9.253987 7.440808 7.598717 7.344162 7.883450 23 C 9.254729 7.635137 7.637330 7.540666 7.923051 24 C 8.372297 6.804318 6.617707 6.603149 6.862536 25 C 7.391542 5.607041 5.360107 5.240021 5.551753 26 C 3.205166 2.505047 1.524031 2.531402 3.009771 27 C 3.568179 3.563120 2.535888 3.625756 3.681609 28 C 4.203047 4.693197 3.806574 4.771995 4.693527 29 C 4.523698 5.048763 4.346820 5.122778 5.147418 30 C 4.237499 4.365209 3.842853 4.415301 4.688991 31 C 3.584150 3.090218 2.554047 3.111837 3.649193 32 H 3.129567 4.454425 5.178357 6.606807 7.553485 33 H 1.081597 2.861584 3.525867 4.817420 5.837189 34 H 4.281824 2.622207 1.931531 2.536927 3.106745 35 H 4.895391 2.768312 2.165949 1.093334 2.160867 36 H 8.138500 5.720393 5.872026 4.950007 5.679382 37 H 8.606652 6.502868 6.806573 6.303113 7.046351 38 H 10.092316 8.299542 8.558225 8.276062 8.865659 39 H 8.626485 7.271437 6.969318 7.084831 7.205700 40 H 6.838587 5.127592 4.648685 4.614751 4.772597 41 H 3.859477 3.810871 2.736483 3.877212 3.825174 42 H 5.346918 6.093338 5.429672 6.175235 6.117880 43 H 4.902182 5.042141 4.687621 5.084947 5.405945 44 H 2.748665 1.091605 2.187455 2.818662 4.240887 45 H 3.314490 1.091668 2.179274 2.761069 4.184080 46 H 5.981085 4.192754 2.765394 2.163005 1.091741 47 H 6.787352 4.713556 3.502546 2.171211 1.092239 48 H 5.787572 4.240501 2.809421 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738447 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026314 2.502250 3.721980 1.400483 22 C 5.972773 4.403664 3.774442 2.455360 2.420822 23 C 6.316137 5.196861 4.265375 1.438659 2.791084 24 C 5.538798 4.937616 3.764483 2.456427 2.420365 25 C 4.154521 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237278 5.764051 10.336342 6.786024 27 C 4.890334 7.259070 6.597026 10.623138 7.434020 28 C 6.140718 8.543346 7.946926 11.972654 8.815747 29 C 6.575365 8.973374 8.566076 12.990128 9.583936 30 C 5.852804 8.173550 7.947322 12.764364 9.096513 31 C 4.503733 6.807738 6.584547 11.501004 7.754048 32 H 6.771832 7.996031 7.091438 8.940605 7.186781 33 H 5.693869 7.604709 7.196165 11.288394 8.065628 34 H 2.522481 4.278931 3.262426 7.142185 3.856185 35 H 2.120273 4.255642 4.327227 9.806258 5.702957 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817355 2.737928 2.724185 4.589582 2.159709 38 H 6.862702 5.071774 4.650708 2.671083 3.405948 39 H 6.184733 5.877935 4.636272 2.673106 3.405343 40 H 3.772839 4.023323 2.683261 4.600322 2.149141 41 H 4.929957 7.191082 6.352625 9.895165 7.004766 42 H 7.641057 10.040352 9.644635 14.016552 10.657953 43 H 6.484418 8.709552 8.627262 13.634095 9.850246 44 H 3.351611 5.078128 4.946089 9.820949 6.065562 45 H 2.564230 3.917491 3.498403 8.054259 4.423316 46 H 2.756049 4.794565 4.179200 8.561150 5.074738 47 H 2.696659 4.495596 4.398070 9.428332 5.583296 48 H 3.437404 5.712055 5.401933 10.235723 6.524968 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789412 2.426711 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043173 9.094190 9.062677 7.972164 6.755445 27 C 8.751718 9.673157 9.446131 8.242699 7.147598 28 C 10.133514 11.059497 10.815946 9.594839 8.519469 29 C 10.860046 11.885018 11.770822 10.608542 9.453280 30 C 10.304278 11.426031 11.472658 10.406406 9.166385 31 C 8.939917 10.082321 10.183419 9.165251 7.896508 32 H 7.977268 8.427338 8.140655 7.360238 6.849287 33 H 9.077000 10.046661 10.108059 9.211246 8.148942 34 H 5.175514 6.058447 5.889977 4.774784 3.598485 35 H 6.796183 8.068378 8.396178 7.547219 6.170877 36 H 2.926050 4.245383 5.259625 5.274998 4.279023 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406647 3.874769 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146623 1.083823 41 H 8.344042 9.150921 8.790042 7.531570 6.537525 42 H 11.939726 12.955293 12.815457 11.634100 10.498743 43 H 11.007176 12.180933 12.313802 11.297197 10.025309 44 H 7.008914 8.169822 8.492915 7.736947 6.502677 45 H 5.355591 6.449335 6.740491 6.029378 4.845686 46 H 6.432151 7.417528 7.287153 6.130148 4.898604 47 H 6.784379 7.936862 8.077453 7.109386 5.797442 48 H 7.829528 8.930555 8.921513 7.810000 6.527758 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555776 5.486444 6.282400 7.062433 7.116608 33 H 3.026011 3.484116 3.852057 3.854831 3.435916 34 H 3.200846 3.615030 5.001348 5.883097 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288119 8.332782 9.610364 10.006600 9.160158 37 H 8.325718 9.172557 10.535587 11.145396 10.466068 38 H 10.066722 10.690421 12.076618 12.870386 12.364815 39 H 8.213256 8.302440 9.607603 10.716217 10.653823 40 H 5.948193 6.225128 7.577958 8.564176 8.370321 41 H 2.149765 1.082329 2.147898 3.406160 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734895 3.973920 4.898682 4.949041 4.018685 45 H 3.456498 4.470859 5.687000 6.109058 5.412054 46 H 3.350392 3.701915 4.812314 5.528502 5.299696 47 H 4.010667 4.736854 5.666148 6.000047 5.444443 48 H 2.669735 3.181399 3.947195 4.292487 3.923311 31 32 33 34 35 31 C 0.000000 32 H 6.411546 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436404 4.880993 4.865385 0.000000 35 H 2.792149 7.124608 4.746487 3.537610 0.000000 36 H 7.798898 8.815397 8.533876 5.318143 5.198803 37 H 9.084060 8.440448 9.244510 5.702700 6.800872 38 H 11.008034 9.191810 10.887738 7.081074 8.937800 39 H 9.484257 7.399729 9.493870 5.053129 8.091922 40 H 7.155991 6.464075 7.559627 2.810550 5.629114 41 H 3.371464 5.128771 4.055767 3.180205 4.515088 42 H 3.388367 7.825379 4.616164 6.935454 6.025879 43 H 2.133801 7.914557 3.969326 6.558044 4.529359 44 H 2.787700 5.163008 2.714197 3.617895 2.592944 45 H 4.094691 4.590167 3.807012 2.510070 3.091211 46 H 4.293676 7.291119 6.156099 2.657923 3.062331 47 H 4.447389 8.528199 6.766037 3.934004 2.517889 48 H 3.119811 7.773037 5.643907 3.751440 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309954 0.000000 38 H 4.712096 2.466652 0.000000 39 H 6.289128 4.958117 4.298252 0.000000 40 H 4.746983 4.295629 4.958571 2.481845 0.000000 41 H 8.267803 8.877848 10.191204 7.486479 5.567670 42 H 11.068920 12.228532 13.944795 11.703245 9.590490 43 H 9.643821 11.082725 13.086143 11.599292 9.273997 44 H 5.966035 7.004356 8.971551 8.267188 6.075348 45 H 4.825026 5.459948 7.269929 6.604311 4.538135 46 H 5.807173 6.867854 8.445894 6.358187 4.011404 47 H 5.388558 6.974371 8.872168 7.525538 5.128766 48 H 6.710504 8.108406 9.923107 8.076608 5.683659 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466638 5.945764 4.491571 0.000000 45 H 4.550932 7.164021 6.059295 1.779292 0.000000 46 H 3.530790 6.493087 6.136204 4.755740 4.369450 47 H 4.902367 6.922395 6.029077 4.927151 4.844575 48 H 3.520050 5.196617 4.635339 4.446886 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216591310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000010 -0.000013 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2268 254. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2861 2405. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000237 -0.000004400 -0.000002126 2 9 -0.000001173 -0.000001827 -0.000000634 3 9 0.000002055 0.000004367 0.000001480 4 8 0.000000784 0.000001116 0.000000337 5 7 -0.000003045 0.000001231 0.000001225 6 7 -0.000002886 0.000001999 0.000001746 7 7 -0.000003991 0.000002871 0.000002755 8 7 0.000000867 -0.000001498 -0.000000833 9 7 0.000001139 0.000001586 0.000000297 10 6 -0.000003577 0.000003451 0.000003019 11 6 -0.000003940 0.000001702 0.000002296 12 6 -0.000001815 -0.000000566 0.000000333 13 6 -0.000000258 0.000000431 0.000000138 14 6 0.000001193 -0.000001515 -0.000001025 15 6 0.000002859 -0.000001119 -0.000001330 16 6 0.000000147 -0.000002246 -0.000001379 17 6 -0.000000013 -0.000003781 -0.000001929 18 6 0.000000328 -0.000002340 -0.000001066 19 6 0.000001003 0.000000970 0.000000092 20 6 0.000000649 -0.000001435 -0.000000871 21 6 -0.000000102 -0.000002318 -0.000001173 22 6 0.000000312 -0.000001545 -0.000000910 23 6 0.000000902 0.000000107 -0.000000181 24 6 0.000001476 0.000000916 0.000000238 25 6 0.000001479 0.000000175 -0.000000282 26 6 0.000000160 0.000000629 0.000000217 27 6 0.000001219 0.000002121 0.000000773 28 6 0.000000950 0.000002877 0.000001090 29 6 0.000000650 0.000001906 0.000000636 30 6 -0.000000150 0.000000162 0.000000348 31 6 -0.000000539 -0.000000166 -0.000000122 32 1 -0.000003996 0.000004248 0.000003359 33 1 -0.000003447 0.000001359 0.000001683 34 1 0.000000672 0.000000919 0.000000143 35 1 0.000000305 -0.000002463 -0.000001377 36 1 -0.000000208 -0.000004855 -0.000002371 37 1 -0.000000893 -0.000003411 -0.000001428 38 1 -0.000000550 -0.000002068 -0.000000892 39 1 0.000002287 0.000002155 0.000000362 40 1 0.000002019 0.000000760 -0.000000330 41 1 0.000001555 0.000003053 0.000001063 42 1 0.000000732 0.000002341 0.000000996 43 1 -0.000000712 -0.000000569 -0.000000018 44 1 -0.000002634 -0.000001234 0.000000064 45 1 -0.000002182 -0.000000822 0.000000384 46 1 0.000003498 -0.000000196 -0.000001191 47 1 0.000003472 -0.000002303 -0.000002197 48 1 0.000003160 -0.000000773 -0.000001406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004855 RMS 0.000001854 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 0.000000084 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= 3.91D-11 DEPred=-3.45D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-9.18140235D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616932D-03 Quartic linear search produced a step of -0.81132. Iteration 1 RMS(Cart)= 0.00003707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06283 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 -0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 0.00000 2.63567 R45 2.62039 0.00000 -0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.456308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963345 7.933999 6.651639 2 9 0 -2.033486 10.791886 2.892934 3 9 0 2.330441 9.570824 -0.073269 4 8 0 1.107542 8.410840 4.416127 5 7 0 1.139982 11.152631 5.064388 6 7 0 2.168746 10.875918 5.890107 7 7 0 2.738516 12.508555 4.434595 8 7 0 -0.478879 7.355812 6.488331 9 7 0 3.707004 4.241667 12.056717 10 6 0 3.100281 11.713530 5.476451 11 6 0 1.500062 12.121412 4.200887 12 6 0 -0.086703 10.387084 5.130328 13 6 0 -0.047048 9.169790 4.171171 14 6 0 -1.327768 8.298334 4.357738 15 6 0 -1.293598 7.068914 3.440059 16 6 0 -1.457883 7.852545 5.790807 17 6 0 -2.195271 7.250134 8.027589 18 6 0 -0.874474 7.014118 7.766722 19 6 0 2.936075 4.713985 11.333921 20 6 0 0.108862 6.431821 8.698280 21 6 0 -0.140704 6.388303 10.075660 22 6 0 0.780888 5.823552 10.943000 23 6 0 1.975855 5.299547 10.436796 24 6 0 2.241273 5.346958 9.064422 25 6 0 1.310556 5.910768 8.204370 26 6 0 0.048637 9.668732 2.734309 27 6 0 1.163741 9.371500 1.952156 28 6 0 1.248241 9.869676 0.660845 29 6 0 0.260977 10.664942 0.101221 30 6 0 -0.856146 10.968312 0.872960 31 6 0 -0.940071 10.468421 2.161389 32 1 0 4.072582 11.757374 5.945538 33 1 0 0.833745 12.504657 3.439967 34 1 0 1.010900 8.011563 5.298145 35 1 0 -2.196966 8.913806 4.110616 36 1 0 -2.752093 7.042095 8.928923 37 1 0 -1.053369 6.815309 10.477746 38 1 0 0.587748 5.792831 12.009297 39 1 0 3.170491 4.941024 8.680810 40 1 0 1.505584 5.945967 7.138820 41 1 0 1.961107 8.762114 2.357487 42 1 0 0.371488 11.034067 -0.911214 43 1 0 -1.661412 11.585859 0.492825 44 1 0 -0.929921 11.037474 4.890370 45 1 0 -0.180561 10.044678 6.162650 46 1 0 -0.400346 6.477151 3.649379 47 1 0 -2.176659 6.447440 3.604256 48 1 0 -1.273980 7.375088 2.391696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812486 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668727 4.225583 4.795386 0.000000 5 N 5.451261 3.862156 5.505890 2.817573 0.000000 6 N 5.964325 5.162253 6.106657 3.061925 1.347864 7 N 7.638918 5.300536 5.396076 4.410407 2.188717 8 N 2.556078 5.210593 7.473497 2.814933 4.366253 9 N 9.345680 12.642528 13.320338 9.083932 10.160890 10 C 7.241097 5.820614 5.998603 4.000383 2.080186 11 C 6.592618 3.995540 5.046130 3.737479 1.346784 12 C 4.075179 2.993286 5.795368 2.416992 1.447469 13 C 4.023020 2.865487 4.881450 1.403242 2.477607 14 C 2.840745 2.976825 5.885197 2.438607 3.838770 15 C 3.721649 3.835010 5.633532 2.918723 5.023694 16 C 1.736111 4.167578 7.189664 2.963586 4.262295 17 C 1.717803 6.239781 9.565123 5.029758 5.927390 18 C 2.540270 6.274444 8.847241 4.135904 5.337409 19 C 8.191179 11.527692 12.412883 8.053952 9.164560 20 C 3.985440 7.569799 9.577516 4.821899 6.046025 21 C 4.698978 8.635144 10.919512 6.138329 7.032199 22 C 6.073635 9.869579 11.738881 7.028572 7.942676 23 C 6.757473 10.156301 11.350375 6.832464 7.988745 24 C 6.293040 9.274053 10.067094 5.681493 7.135752 25 C 4.977013 7.951055 9.107990 4.543386 6.112750 26 C 5.237061 2.371049 3.619214 2.352038 2.970229 27 C 6.417507 3.622820 2.345904 2.645218 3.585943 28 C 7.574557 4.074608 1.341414 4.031147 4.587907 29 C 7.795016 3.615845 2.347386 4.941261 5.063942 30 C 6.858606 2.344686 3.605920 4.790696 4.646135 31 C 5.538888 1.354749 4.061480 3.675623 3.636230 32 H 8.038721 6.894536 6.636422 4.725447 3.121263 33 H 6.754528 3.384353 4.815631 4.217487 2.135532 34 H 4.199117 4.773209 5.746700 0.972994 3.152398 35 H 2.829162 2.244250 6.199514 3.356499 4.130041 36 H 2.454820 7.142163 10.642654 6.093896 6.854151 37 H 4.420245 8.619928 11.417835 6.630119 7.275136 38 H 6.774907 10.722383 12.778835 8.048627 8.790005 39 H 7.120349 9.737221 9.938543 5.872214 7.468972 40 H 4.915378 7.350883 8.113828 3.694197 5.616608 41 H 6.586026 4.512588 2.588241 2.256096 3.703530 42 H 8.827700 4.507116 2.584710 5.983616 6.025982 43 H 7.277507 2.555261 4.507296 5.756749 5.379097 44 H 4.107121 2.295195 6.117085 3.357882 2.080395 45 H 3.526750 3.831800 6.739165 2.716427 2.043911 46 H 4.207723 4.675071 5.557528 2.569197 5.122008 47 H 3.480700 4.404621 6.602550 3.911527 5.938932 48 H 4.616649 3.535901 4.887654 3.292833 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445103 6.412506 0.000000 9 N 9.187307 11.286104 7.630625 0.000000 10 C 1.319266 1.359560 5.729223 9.974806 0.000000 11 C 2.202693 1.318435 5.644426 11.343502 2.086656 12 C 2.429665 3.600909 3.344635 10.006659 3.469312 13 C 3.282584 4.356159 2.974261 10.028018 4.252065 14 C 4.606268 5.853763 2.479595 10.053843 5.702868 15 C 5.699460 6.843738 3.168287 10.355971 6.710106 16 C 4.722614 6.413073 1.300666 8.886851 5.981880 17 C 6.062985 8.056231 2.307917 7.753811 7.380588 18 C 5.262735 7.371947 1.381134 6.861521 6.567229 19 C 8.257925 10.411294 6.490062 1.157518 9.128557 20 C 5.646145 7.875328 2.466388 5.387253 6.872060 21 C 6.556760 8.807327 3.730866 4.830889 7.746918 22 C 7.279030 9.533148 4.876362 3.507831 8.363885 23 C 7.197604 9.411581 5.083731 2.596176 8.185874 24 C 6.375809 8.542308 4.250996 3.510536 7.358307 25 C 5.544819 7.731822 2.869673 4.834194 6.657079 26 C 3.988887 4.265094 4.440783 11.390521 4.584002 27 C 4.333678 4.299249 5.228584 11.614023 4.653596 28 C 5.404168 4.840020 6.577390 12.945497 5.479043 29 C 6.098793 5.321206 7.231383 14.002408 6.168815 30 C 5.859204 5.289536 6.687667 13.825575 6.115619 31 C 4.871769 4.781383 5.350090 12.581148 5.372558 32 H 2.098721 2.151035 6.354854 9.693606 1.080432 33 H 3.230820 2.148826 6.125856 12.279291 3.148068 34 H 3.145721 4.894213 2.016432 8.195083 4.254629 35 H 5.106458 6.114423 3.321550 10.946518 6.145306 36 H 6.938823 8.957006 3.349986 7.703598 8.245735 37 H 6.922211 9.127493 4.066646 5.637192 8.139922 38 H 8.110600 10.349052 5.836238 3.483979 9.167638 39 H 6.634342 8.688180 4.894494 3.489082 7.492642 40 H 5.128693 7.204201 2.519701 5.651248 6.210581 41 H 4.121976 4.353684 4.999510 10.842401 4.442580 42 H 7.036555 6.029479 8.306982 15.014313 6.979273 43 H 6.656183 5.978987 7.432212 14.713281 6.893950 44 H 3.259955 3.978598 4.038756 10.910572 4.128325 45 H 2.506887 4.192598 2.724896 9.139372 3.744310 46 H 5.565091 6.844476 2.972854 9.620345 6.558372 47 H 6.612040 7.847645 3.467778 10.532189 7.686541 48 H 6.028851 6.828327 4.173126 11.315527 6.889989 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332642 1.550278 0.000000 14 C 4.757851 2.549513 1.560284 0.000000 15 C 5.823326 3.914570 2.549920 1.534528 0.000000 16 C 5.431437 2.956392 2.519685 1.506435 2.483361 17 C 7.213077 4.762419 4.813720 3.913962 4.678813 18 C 6.666187 4.352937 4.273119 3.670948 4.347261 19 C 10.383270 8.933410 8.947526 8.927209 9.260069 20 C 7.384675 5.330350 5.292967 4.938429 5.479203 21 C 8.370998 6.359990 6.527513 6.144263 6.769312 22 C 9.253990 7.440812 7.598714 7.344158 7.883434 23 C 9.254771 7.635167 7.637341 7.540663 7.923024 24 C 8.372371 6.804369 6.617731 6.603147 6.862500 25 C 7.391609 5.607091 5.360132 5.240020 5.551719 26 C 3.205171 2.505046 1.524031 2.531403 3.009773 27 C 3.568181 3.563117 2.535887 3.625759 3.681613 28 C 4.203049 4.693194 3.806574 4.771997 4.693532 29 C 4.523703 5.048763 4.346820 5.122780 5.147423 30 C 4.237505 4.365210 3.842853 4.415302 4.688995 31 C 3.584157 3.090219 2.554047 3.111838 3.649195 32 H 3.129567 4.454426 5.178351 6.606803 7.553474 33 H 1.081597 2.861584 3.525875 4.817426 5.837199 34 H 4.281835 2.622213 1.931532 2.536922 3.106732 35 H 4.895396 2.768316 2.165950 1.093334 2.160867 36 H 8.138465 5.720365 5.872015 4.950008 5.679398 37 H 8.606608 6.502838 6.806552 6.303107 7.046351 38 H 10.092301 8.299534 8.558215 8.276057 8.865647 39 H 8.626588 7.271507 6.969352 7.084831 7.205656 40 H 6.838684 5.127664 4.648725 4.614751 4.772553 41 H 3.859477 3.810867 2.736483 3.877215 3.825179 42 H 5.346922 6.093337 5.429672 6.175237 6.117886 43 H 4.902189 5.042143 4.687621 5.084947 5.405948 44 H 2.748659 1.091606 2.187454 2.818664 4.240888 45 H 3.314488 1.091668 2.179276 2.761070 4.184079 46 H 5.981085 4.192751 2.765391 2.163005 1.091741 47 H 6.787355 4.713556 3.502545 2.171211 1.092239 48 H 5.787578 4.240502 2.809421 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474387 4.229740 0.000000 21 C 4.715817 3.026316 2.502250 3.721980 1.400482 22 C 5.972771 4.403666 3.774441 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538798 4.937613 3.764482 2.456427 2.420365 25 C 4.154521 3.757123 2.486618 3.724069 1.399826 26 C 3.861388 6.237272 5.764052 10.336351 6.786028 27 C 4.890335 7.259066 6.597026 10.623141 7.434021 28 C 6.140720 8.543342 7.946925 11.972656 8.815747 29 C 6.575366 8.973371 8.566077 12.990134 9.583938 30 C 5.852804 8.173545 7.947323 12.764375 9.096518 31 C 4.503733 6.807731 6.584548 11.501017 7.754054 32 H 6.771829 7.996007 7.091442 8.940674 7.186805 33 H 5.693870 7.604685 7.196169 11.288440 8.065646 34 H 2.522478 4.278922 3.262423 7.142193 3.856187 35 H 2.120273 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817353 2.737934 2.724185 4.589582 2.159709 38 H 6.862700 5.071778 4.650708 2.671082 3.405947 39 H 6.184733 5.877932 4.636272 2.673106 3.405342 40 H 3.772839 4.023318 2.683259 4.600322 2.149140 41 H 4.929959 7.191080 6.352624 9.895165 7.004765 42 H 7.641058 10.040349 9.644635 14.016557 10.657955 43 H 6.484417 8.709546 8.627263 13.634108 9.850252 44 H 3.351612 5.078110 4.946096 9.820987 6.065582 45 H 2.564228 3.917465 3.498408 8.054300 4.423338 46 H 2.756049 4.794578 4.179191 8.561112 5.074716 47 H 2.696657 4.495613 4.398059 9.428289 5.583272 48 H 3.437403 5.712065 5.401926 10.235694 6.524953 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043165 9.094185 9.062685 7.972184 6.755465 27 C 8.751706 9.673147 9.446134 8.242714 7.147615 28 C 10.133502 11.059487 10.815947 9.594853 8.519484 29 C 10.860037 11.885012 11.770827 10.608558 9.453296 30 C 10.304272 11.426029 11.472667 10.406425 9.166402 31 C 8.939913 10.082321 10.183430 9.165272 7.896528 32 H 7.977255 8.427343 8.140712 7.360337 6.849373 33 H 9.076990 10.046664 10.108098 9.211313 8.149003 34 H 5.175501 6.058439 5.889983 4.774807 3.598511 35 H 6.796184 8.068379 8.396181 7.547222 6.170881 36 H 2.926056 4.245386 5.259624 5.274994 4.279018 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083823 41 H 8.344027 9.150907 8.790041 7.531584 6.537541 42 H 11.939718 12.955287 12.815461 11.634114 10.498758 43 H 11.007173 12.180934 12.313813 11.297217 10.025327 44 H 7.008914 8.169833 8.492949 7.736999 6.502726 45 H 5.355587 6.449343 6.740528 6.029439 4.845746 46 H 6.432137 7.417506 7.287119 6.130104 4.898563 47 H 6.784369 7.936843 8.077414 7.109331 5.797390 48 H 7.829518 8.930540 8.921487 7.809967 6.527729 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720080 2.392786 1.384552 32 H 5.555767 5.486424 6.282379 7.062420 7.116602 33 H 3.026024 3.484130 3.852072 3.854846 3.435930 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020297 4.968305 5.018287 4.062169 36 H 7.288111 8.332777 9.610359 10.006595 9.160150 37 H 8.325699 9.172534 10.535564 11.145378 10.466053 38 H 10.066711 10.690404 12.076601 12.870374 12.364807 39 H 8.213286 8.302466 9.607627 10.716242 10.653851 40 H 5.948225 6.225159 7.577986 8.564202 8.370348 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734891 3.973914 4.898676 4.949036 4.018683 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350392 3.701917 4.812317 5.528505 5.299697 47 H 4.010669 4.736859 5.666154 6.000054 5.444449 48 H 2.669738 3.181405 3.947203 4.292494 3.923316 31 32 33 34 35 31 C 0.000000 32 H 6.411542 0.000000 33 H 2.987884 4.162497 0.000000 34 H 4.436404 4.880995 4.865399 0.000000 35 H 2.792150 7.124609 4.746493 3.537608 0.000000 36 H 7.798888 8.815363 8.533842 5.318133 5.198803 37 H 9.084045 8.440396 9.244469 5.702675 6.800871 38 H 11.008028 9.191791 10.887725 7.081059 8.937801 39 H 9.484287 7.399872 9.493964 5.053164 8.091926 40 H 7.156021 6.464197 7.559715 2.810602 5.629117 41 H 3.371464 5.128744 4.055778 3.180203 4.515090 42 H 3.388367 7.825364 4.616178 6.935453 6.025881 43 H 2.133801 7.914555 3.969339 6.558044 4.529360 44 H 2.787699 5.163010 2.714188 3.617901 2.592949 45 H 4.094692 4.590173 3.807009 2.510080 3.091214 46 H 4.293676 7.291102 6.156108 2.657905 3.062330 47 H 4.447393 8.528189 6.766048 3.933989 2.517890 48 H 3.119815 7.773027 5.643922 3.751429 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309967 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289123 4.958116 4.298251 0.000000 40 H 4.746976 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877822 10.191183 7.486505 5.567704 42 H 11.068916 12.228514 13.944782 11.703269 9.590515 43 H 9.643813 11.082712 13.086139 11.599320 9.274022 44 H 5.966010 7.004333 8.971551 8.267255 6.075413 45 H 4.824992 5.459915 7.269924 6.604389 4.538217 46 H 5.807190 6.867851 8.445878 6.358133 4.011348 47 H 5.388582 6.974379 8.872157 7.525470 5.128696 48 H 6.710517 8.108405 9.923096 8.076568 5.683621 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466632 5.945759 4.491571 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530793 6.493090 6.136206 4.755738 4.369448 47 H 4.902372 6.922403 6.029082 4.927154 4.844574 48 H 3.520057 5.196624 4.635343 4.446888 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1214317855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000018 0.000016 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000012 0.000016 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2985 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2065 700. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000231 -0.000004436 -0.000002148 2 9 -0.000001198 -0.000001877 -0.000000544 3 9 0.000001928 0.000004359 0.000001545 4 8 0.000000757 0.000001283 0.000000483 5 7 -0.000002775 0.000001034 0.000001730 6 7 -0.000003124 0.000002166 0.000001763 7 7 -0.000003944 0.000003266 0.000002875 8 7 0.000000688 -0.000001244 -0.000000848 9 7 0.000001182 0.000001587 0.000000365 10 6 -0.000003838 0.000003105 0.000002810 11 6 -0.000003492 0.000001724 0.000001881 12 6 -0.000001929 -0.000000287 0.000000409 13 6 -0.000000018 -0.000000055 -0.000000077 14 6 0.000000837 -0.000001581 -0.000001088 15 6 0.000002823 -0.000001233 -0.000001522 16 6 0.000000915 -0.000002215 -0.000001102 17 6 0.000000054 -0.000003841 -0.000001832 18 6 0.000000506 -0.000002255 -0.000001512 19 6 0.000001167 0.000000879 0.000000199 20 6 0.000000561 -0.000001432 -0.000000875 21 6 -0.000000225 -0.000002358 -0.000001054 22 6 -0.000000074 -0.000001429 -0.000000715 23 6 0.000000928 0.000000104 -0.000000272 24 6 0.000001666 0.000000948 -0.000000070 25 6 0.000001515 0.000000306 -0.000000412 26 6 0.000000279 0.000000717 0.000000278 27 6 0.000000981 0.000002169 0.000000759 28 6 0.000001267 0.000002786 0.000001016 29 6 0.000000563 0.000001879 0.000000745 30 6 -0.000000218 0.000000278 0.000000212 31 6 -0.000000368 -0.000000233 -0.000000007 32 1 -0.000004080 0.000004235 0.000003319 33 1 -0.000003578 0.000001376 0.000001674 34 1 0.000000727 0.000000853 0.000000167 35 1 0.000000346 -0.000002432 -0.000001322 36 1 -0.000000278 -0.000004898 -0.000002337 37 1 -0.000000904 -0.000003512 -0.000001428 38 1 -0.000000593 -0.000002129 -0.000000829 39 1 0.000002372 0.000002180 0.000000338 40 1 0.000002055 0.000000765 -0.000000233 41 1 0.000001517 0.000003017 0.000001033 42 1 0.000000741 0.000002369 0.000000933 43 1 -0.000000717 -0.000000516 -0.000000033 44 1 -0.000002670 -0.000001271 0.000000232 45 1 -0.000002167 -0.000000922 0.000000250 46 1 0.000003416 -0.000000200 -0.000001153 47 1 0.000003502 -0.000002261 -0.000002230 48 1 0.000003130 -0.000000769 -0.000001372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004898 RMS 0.000001855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000074 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -1.00D-11 DEPred=-1.46D-11 R= 6.87D-01 Trust test= 6.87D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.71104419D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616928D-03 Quartic linear search produced a step of -0.34573. Iteration 1 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 0.00000 3.28077 R2 3.24618 0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 0.00000 -0.00000 2.53490 R5 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 -0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 -0.00000 0.00000 -0.00000 2.06284 R20 2.06295 0.00000 -0.00000 0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 -0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 -0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 -0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 -0.00000 0.00000 2.26040 A6 1.78903 0.00000 -0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 -0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 -0.00000 0.00000 0.00000 2.14270 A14 2.21347 0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85650 0.00000 -0.00000 -0.00000 -0.00000 1.85650 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91876 0.00000 -0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 -0.00000 0.00000 0.00000 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D101 -3.10764 -0.00000 -0.00000 -0.00000 -0.00000 -3.10764 D102 0.02451 0.00000 -0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 -0.00000 -0.00000 -0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 -0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 0.00000 -0.00000 0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 0.00000 -0.00000 -0.00095 D115 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D116 3.13848 -0.00000 -0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000014 0.000004 NO Predicted change in Energy=-2.481192D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963348 7.933995 6.651636 2 9 0 -2.033483 10.791895 2.892941 3 9 0 2.330428 9.570813 -0.073278 4 8 0 1.107541 8.410838 4.416124 5 7 0 1.139987 11.152626 5.064391 6 7 0 2.168747 10.875910 5.890114 7 7 0 2.738530 12.508540 4.434599 8 7 0 -0.478881 7.355814 6.488331 9 7 0 3.707009 4.241685 12.056719 10 6 0 3.100288 11.713516 5.476459 11 6 0 1.500074 12.121402 4.200888 12 6 0 -0.086700 10.387083 5.130329 13 6 0 -0.047049 9.169790 4.171170 14 6 0 -1.327770 8.298335 4.357737 15 6 0 -1.293601 7.068915 3.440058 16 6 0 -1.457885 7.852546 5.790806 17 6 0 -2.195274 7.250131 8.027586 18 6 0 -0.874476 7.014117 7.766720 19 6 0 2.936079 4.713999 11.333922 20 6 0 0.108861 6.431824 8.698279 21 6 0 -0.140715 6.388286 10.075656 22 6 0 0.780878 5.823539 10.942997 23 6 0 1.975857 5.299557 10.436797 24 6 0 2.241285 5.346986 9.064425 25 6 0 1.310566 5.910793 8.204373 26 6 0 0.048635 9.668732 2.734308 27 6 0 1.163734 9.371494 1.952151 28 6 0 1.248233 9.869671 0.660840 29 6 0 0.260971 10.664944 0.101221 30 6 0 -0.856148 10.968319 0.872963 31 6 0 -0.940071 10.468427 2.161392 32 1 0 4.072588 11.757356 5.945548 33 1 0 0.833762 12.504648 3.439966 34 1 0 1.010898 8.011558 5.298141 35 1 0 -2.196967 8.913808 4.110614 36 1 0 -2.752097 7.042091 8.928920 37 1 0 -1.053389 6.815273 10.477741 38 1 0 0.587731 5.792802 12.009293 39 1 0 3.170512 4.941071 8.680816 40 1 0 1.505601 5.946006 7.138824 41 1 0 1.961098 8.762104 2.357479 42 1 0 0.371481 11.034068 -0.911215 43 1 0 -1.661412 11.585870 0.492832 44 1 0 -0.929916 11.037475 4.890372 45 1 0 -0.180559 10.044674 6.162650 46 1 0 -0.400351 6.477150 3.649380 47 1 0 -2.176664 6.447443 3.604254 48 1 0 -1.273980 7.375089 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812487 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668729 4.225583 4.795386 0.000000 5 N 5.451265 3.862154 5.505899 2.817571 0.000000 6 N 5.964326 5.162252 6.106673 3.061925 1.347863 7 N 7.638922 5.300537 5.396086 4.410401 2.188717 8 N 2.556079 5.210592 7.473496 2.814933 4.366247 9 N 9.345680 12.642521 13.320339 9.083929 10.160874 10 C 7.241098 5.820614 5.998620 4.000380 2.080186 11 C 6.592623 3.995540 5.046135 3.737472 1.346784 12 C 4.075183 2.993283 5.795372 2.416991 1.447469 13 C 4.023022 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976827 5.885193 2.438607 3.838771 15 C 3.721646 3.835016 5.633526 2.918723 5.023694 16 C 1.736111 4.167578 7.189662 2.963587 4.262293 17 C 1.717803 6.239780 9.565121 5.029760 5.927390 18 C 2.540270 6.274442 8.847241 4.135905 5.337405 19 C 8.191179 11.527686 12.412884 8.053949 9.164545 20 C 3.985440 7.569796 9.577517 4.821899 6.046018 21 C 4.698977 8.635146 10.919519 6.138335 7.032205 22 C 6.073634 9.869579 11.738888 7.028577 7.942677 23 C 6.757474 10.156296 11.350375 6.832462 7.988731 24 C 6.293041 9.274044 10.067089 5.681484 7.135725 25 C 4.977015 7.951046 9.107984 4.543376 6.112723 26 C 5.237062 2.371049 3.619214 2.352039 2.970232 27 C 6.417505 3.622820 2.345904 2.645219 3.585950 28 C 7.574556 4.074608 1.341414 4.031147 4.587914 29 C 7.795015 3.615845 2.347386 4.941261 5.063948 30 C 6.858606 2.344686 3.605920 4.790697 4.646138 31 C 5.538889 1.354749 4.061480 3.675623 3.636232 32 H 8.038721 6.894536 6.636442 4.725445 3.121263 33 H 6.754535 3.384354 4.815629 4.217479 2.135532 34 H 4.199119 4.773208 5.746701 0.972994 3.152397 35 H 2.829163 2.244252 6.199509 3.356499 4.130044 36 H 2.454820 7.142162 10.642653 6.093898 6.854152 37 H 4.420244 8.619936 11.417847 6.630131 7.275155 38 H 6.774906 10.722386 12.778845 8.048635 8.790014 39 H 7.120351 9.737207 9.938532 5.872199 7.468933 40 H 4.915380 7.350869 8.113814 3.694176 5.616567 41 H 6.586025 4.512588 2.588241 2.256096 3.703538 42 H 8.827698 4.507116 2.584710 5.983616 6.025988 43 H 7.277507 2.555261 4.507296 5.756749 5.379098 44 H 4.107126 2.295191 6.117088 3.357881 2.080395 45 H 3.526753 3.831796 6.739169 2.716427 2.043911 46 H 4.207718 4.675078 5.557525 2.569198 5.122008 47 H 3.480696 4.404626 6.602541 3.911528 5.938932 48 H 4.616648 3.535910 4.887643 3.292830 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445095 6.412498 0.000000 9 N 9.187286 11.286078 7.630625 0.000000 10 C 1.319265 1.359560 5.729214 9.974779 0.000000 11 C 2.202693 1.318435 5.644420 11.343482 2.086656 12 C 2.429664 3.600909 3.344632 10.006649 3.469312 13 C 3.282586 4.356157 2.974259 10.028014 4.252065 14 C 4.606268 5.853762 2.479595 10.053843 5.702867 15 C 5.699460 6.843736 3.168287 10.355973 6.710105 16 C 4.722611 6.413071 1.300666 8.886851 5.981876 17 C 6.062982 8.056230 2.307917 7.753812 7.380585 18 C 5.262728 7.371941 1.381134 6.861522 6.567221 19 C 8.257905 10.411271 6.490062 1.157518 9.128531 20 C 5.646134 7.875316 2.466388 5.387254 6.872047 21 C 6.556764 8.807331 3.730868 4.830889 7.746921 22 C 7.279029 9.533146 4.876363 3.507831 8.363883 23 C 7.197586 9.411561 5.083731 2.596176 8.185852 24 C 6.375775 8.542271 4.250994 3.510536 7.358267 25 C 5.544786 7.731787 2.869670 4.834195 6.657042 26 C 3.988893 4.265095 4.440782 11.390518 4.584007 27 C 4.333690 4.299254 5.228583 11.614021 4.653606 28 C 5.404181 4.840029 6.577389 12.945496 5.479056 29 C 6.098803 5.321214 7.231382 14.002406 6.168825 30 C 5.859209 5.289541 6.687666 13.825571 6.115625 31 C 4.871772 4.781385 5.350089 12.581144 5.372562 32 H 2.098721 2.151035 6.354845 9.693574 1.080432 33 H 3.230820 2.148826 6.125851 12.279274 3.148068 34 H 3.145721 4.894207 2.016431 8.195081 4.254626 35 H 5.106459 6.114426 3.321550 10.946518 6.145308 36 H 6.938820 8.957007 3.349986 7.703600 8.245733 37 H 6.922230 9.127513 4.066650 5.637191 8.139941 38 H 8.110607 10.349060 5.836240 3.483979 9.167645 39 H 6.634295 8.688127 4.894491 3.489083 7.492587 40 H 5.128644 7.204151 2.519697 5.651248 6.210528 41 H 4.121990 4.353690 4.999509 10.842401 4.442592 42 H 7.036565 6.029488 8.306981 15.014311 6.979284 43 H 6.656186 5.978992 7.432211 14.713277 6.893955 44 H 3.259954 3.978600 4.038754 10.910563 4.128326 45 H 2.506885 4.192598 2.724891 9.139361 3.744309 46 H 5.565091 6.844473 2.972853 9.620346 6.558370 47 H 6.612040 7.847643 3.467781 10.532196 7.686539 48 H 6.028852 6.828325 4.173126 11.315528 6.889988 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332640 1.550278 0.000000 14 C 4.757850 2.549513 1.560284 0.000000 15 C 5.823324 3.914571 2.549920 1.534528 0.000000 16 C 5.431435 2.956392 2.519684 1.506435 2.483361 17 C 7.213078 4.762420 4.813721 3.913961 4.678811 18 C 6.666183 4.352935 4.273118 3.670948 4.347260 19 C 10.383251 8.933401 8.947522 8.927208 9.260071 20 C 7.384666 5.330346 5.292966 4.938429 5.479204 21 C 8.371004 6.359996 6.527519 6.144265 6.769311 22 C 9.253991 7.440815 7.598717 7.344159 7.883433 23 C 9.254755 7.635160 7.637338 7.540663 7.923026 24 C 8.372341 6.804351 6.617722 6.603145 6.862504 25 C 7.391580 5.607073 5.360122 5.240018 5.551723 26 C 3.205171 2.505047 1.524031 2.531402 3.009773 27 C 3.568184 3.563120 2.535887 3.625756 3.681608 28 C 4.203053 4.693197 3.806574 4.771994 4.693528 29 C 4.523706 5.048764 4.346820 5.122778 5.147422 30 C 4.237507 4.365209 3.842853 4.415301 4.688997 31 C 3.584157 3.090218 2.554047 3.111838 3.649199 32 H 3.129567 4.454426 5.178352 6.606802 7.553472 33 H 1.081597 2.861584 3.525872 4.817426 5.837197 34 H 4.281830 2.622213 1.931532 2.536921 3.106729 35 H 4.895398 2.768318 2.165950 1.093334 2.160867 36 H 8.138467 5.720367 5.872016 4.950007 5.679395 37 H 8.606629 6.502855 6.806564 6.303111 7.046348 38 H 10.092310 8.299543 8.558222 8.276059 8.865645 39 H 8.626544 7.271481 6.969338 7.084827 7.205662 40 H 6.838641 5.127635 4.648707 4.614747 4.772560 41 H 3.859479 3.810871 2.736483 3.877211 3.825171 42 H 5.346925 6.093339 5.429672 6.175236 6.117885 43 H 4.902190 5.042142 4.687620 5.084948 5.405952 44 H 2.748661 1.091605 2.187454 2.818666 4.240890 45 H 3.314489 1.091668 2.179275 2.761069 4.184078 46 H 5.981083 4.192751 2.765392 2.163005 1.091741 47 H 6.787354 4.713556 3.502545 2.171211 1.092239 48 H 5.787576 4.240502 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595350 2.535447 1.474387 4.229740 0.000000 21 C 4.715818 3.026314 2.502250 3.721980 1.400483 22 C 5.972772 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456427 2.420365 25 C 4.154519 3.757126 2.486619 3.724069 1.399826 26 C 3.861387 6.237271 5.764051 10.336348 6.786026 27 C 4.890334 7.259066 6.597025 10.623140 7.434021 28 C 6.140718 8.543341 7.946924 11.972655 8.815747 29 C 6.575365 8.973369 8.566076 12.990132 9.583937 30 C 5.852803 8.173544 7.947322 12.764371 9.096516 31 C 4.503733 6.807731 6.584547 11.501013 7.754052 32 H 6.771825 7.996002 7.091433 8.940644 7.186790 33 H 5.693870 7.604688 7.196166 11.288424 8.065639 34 H 2.522478 4.278923 3.262424 7.142190 3.856186 35 H 2.120274 4.255643 4.327230 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737930 2.724185 4.589582 2.159709 38 H 6.862701 5.071776 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772837 4.023322 2.683260 4.600322 2.149140 41 H 4.929957 7.191079 6.352624 9.895165 7.004765 42 H 7.641056 10.040347 9.644634 14.016555 10.657955 43 H 6.484417 8.709545 8.627262 13.634104 9.850250 44 H 3.351612 5.078112 4.946095 9.820978 6.065578 45 H 2.564226 3.917465 3.498405 8.054290 4.423332 46 H 2.756047 4.794574 4.179188 8.561113 5.074715 47 H 2.696659 4.495612 4.398061 9.428295 5.583275 48 H 3.437403 5.712064 5.401925 10.235694 6.524952 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043170 9.094189 9.062682 7.972175 6.755456 27 C 8.751712 9.673152 9.446133 8.242707 7.147607 28 C 10.133508 11.059492 10.815947 9.594846 8.519477 29 C 10.860042 11.885016 11.770826 10.608550 9.453289 30 C 10.304276 11.426032 11.472664 10.406417 9.166394 31 C 8.939916 10.082323 10.183427 9.165263 7.896519 32 H 7.977257 8.427338 8.140686 7.360292 6.849332 33 H 9.076998 10.046666 10.108084 9.211286 8.148978 34 H 5.175508 6.058444 5.889981 4.774797 3.598500 35 H 6.796187 8.068381 8.396181 7.547220 6.170878 36 H 2.926052 4.245384 5.259626 5.274998 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344033 9.150913 8.790041 7.531577 6.537533 42 H 11.939722 12.955291 12.815460 11.634107 10.498751 43 H 11.007176 12.180936 12.313809 11.297209 10.025319 44 H 7.008921 8.169836 8.492941 7.736982 6.502709 45 H 5.355594 6.449346 6.740519 6.029419 4.845726 46 H 6.432132 7.417503 7.287119 6.130107 4.898566 47 H 6.784367 7.936842 8.077420 7.109342 5.797401 48 H 7.829517 8.930538 8.921487 7.809969 6.527730 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555773 5.486437 6.282394 7.062432 7.116610 33 H 3.026020 3.484126 3.852069 3.854844 3.435929 34 H 3.200846 3.615028 5.001347 5.883096 5.640079 35 H 2.739864 4.020293 4.968301 5.018284 4.062167 36 H 7.288111 8.332776 9.610358 10.006593 9.160149 37 H 8.325710 9.172545 10.535576 11.145388 10.466062 38 H 10.066718 10.690412 12.076610 12.870381 12.364813 39 H 8.213273 8.302453 9.607615 10.716230 10.653838 40 H 5.948210 6.225144 7.577972 8.564189 8.370334 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734892 3.973916 4.898678 4.949037 4.018682 45 H 3.456499 4.470861 5.687001 6.109059 5.412054 46 H 3.350395 3.701916 4.812317 5.528508 5.299702 47 H 4.010668 4.736853 5.666148 6.000051 5.444449 48 H 2.669737 3.181397 3.947196 4.292492 3.923319 31 32 33 34 35 31 C 0.000000 32 H 6.411547 0.000000 33 H 2.987881 4.162497 0.000000 34 H 4.436404 4.880992 4.865393 0.000000 35 H 2.792149 7.124610 4.746496 3.537608 0.000000 36 H 7.798888 8.815359 8.533846 5.318135 5.198804 37 H 9.084054 8.440414 9.244491 5.702687 6.800876 38 H 11.008034 9.191797 10.887735 7.081067 8.937804 39 H 9.484274 7.399810 9.493925 5.053149 8.091922 40 H 7.156007 6.464141 7.559676 2.810578 5.629113 41 H 3.371464 5.128759 4.055774 3.180203 4.515086 42 H 3.388367 7.825378 4.616176 6.935454 6.025877 43 H 2.133801 7.914561 3.969338 6.558044 4.529359 44 H 2.787697 5.163010 2.714192 3.617901 2.592953 45 H 4.094691 4.590171 3.807011 2.510081 3.091215 46 H 4.293681 7.291100 6.156105 2.657902 3.062330 47 H 4.447395 8.528187 6.766047 3.933988 2.517889 48 H 3.119820 7.773025 5.643920 3.751425 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309957 0.000000 38 H 4.712098 2.466653 0.000000 39 H 6.289128 4.958116 4.298251 0.000000 40 H 4.746982 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877834 10.191193 7.486492 5.567688 42 H 11.068914 12.228524 13.944789 11.703258 9.590502 43 H 9.643812 11.082721 13.086144 11.599307 9.274010 44 H 5.966013 7.004350 8.971559 8.267232 6.075388 45 H 4.824994 5.459934 7.269933 6.604362 4.538186 46 H 5.807185 6.867845 8.445873 6.358139 4.011357 47 H 5.388580 6.974373 8.872154 7.525485 5.128713 48 H 6.710516 8.108403 9.923094 8.076570 5.683624 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945760 4.491568 0.000000 45 H 4.550935 7.164022 6.059294 1.779292 0.000000 46 H 3.530788 6.493093 6.136212 4.755741 4.369446 47 H 4.902364 6.922400 6.029085 4.927157 4.844573 48 H 3.520044 5.196622 4.635350 4.446891 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217174472 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000012 -0.000004 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3587 3341. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2201 1155. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000153 -0.000004400 -0.000002147 2 9 -0.000001169 -0.000001885 -0.000000586 3 9 0.000001978 0.000004369 0.000001535 4 8 0.000000739 0.000001209 0.000000352 5 7 -0.000002929 0.000001218 0.000001277 6 7 -0.000003006 0.000001897 0.000001993 7 7 -0.000004285 0.000003161 0.000002802 8 7 0.000000839 -0.000001322 -0.000000973 9 7 0.000001227 0.000001522 0.000000402 10 6 -0.000003672 0.000003341 0.000002790 11 6 -0.000003399 0.000001792 0.000001947 12 6 -0.000002076 -0.000000394 0.000000421 13 6 0.000000038 0.000000036 0.000000039 14 6 0.000000899 -0.000001676 -0.000001030 15 6 0.000002786 -0.000001166 -0.000001496 16 6 0.000000334 -0.000002120 -0.000001445 17 6 -0.000000006 -0.000003811 -0.000001973 18 6 0.000000332 -0.000002345 -0.000000937 19 6 0.000000962 0.000001017 0.000000024 20 6 0.000000621 -0.000001410 -0.000000913 21 6 -0.000000155 -0.000002292 -0.000001029 22 6 0.000000076 -0.000001461 -0.000000766 23 6 0.000000964 0.000000068 -0.000000205 24 6 0.000001599 0.000000889 0.000000050 25 6 0.000001563 0.000000169 -0.000000343 26 6 0.000000243 0.000000712 0.000000276 27 6 0.000001091 0.000002211 0.000000767 28 6 0.000001179 0.000002845 0.000001012 29 6 0.000000547 0.000001870 0.000000729 30 6 -0.000000180 0.000000235 0.000000227 31 6 -0.000000428 -0.000000229 -0.000000049 32 1 -0.000004067 0.000004219 0.000003346 33 1 -0.000003453 0.000001278 0.000001810 34 1 0.000000726 0.000000926 0.000000213 35 1 0.000000386 -0.000002402 -0.000001260 36 1 -0.000000242 -0.000004878 -0.000002335 37 1 -0.000000885 -0.000003439 -0.000001416 38 1 -0.000000573 -0.000002059 -0.000000862 39 1 0.000002312 0.000002132 0.000000324 40 1 0.000002044 0.000000730 -0.000000303 41 1 0.000001526 0.000003050 0.000001050 42 1 0.000000740 0.000002355 0.000000954 43 1 -0.000000716 -0.000000553 -0.000000036 44 1 -0.000002611 -0.000001289 0.000000228 45 1 -0.000002156 -0.000000874 0.000000285 46 1 0.000003455 -0.000000211 -0.000001171 47 1 0.000003510 -0.000002258 -0.000002216 48 1 0.000003139 -0.000000777 -0.000001360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004878 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000056 Search for a local minimum. Step number 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= -1.32D-11 DEPred=-2.48D-11 R= 5.32D-01 Trust test= 5.32D-01 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-5.44860124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85650 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 -0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 -0.00000 0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 -0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 -0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 0.00000 0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 0.00000 0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 -0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 -0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 0.00000 0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 0.00000 0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 -0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A78 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 A79 2.12511 -0.00000 0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A82 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14339 0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00089 0.00000 0.00000 -0.00000 -0.00000 -0.00089 D2 3.12150 0.00000 0.00000 0.00000 0.00000 3.12150 D3 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 -0.00000 0.00000 0.00000 0.00000 -3.11002 D5 1.18028 -0.00000 0.00000 -0.00000 -0.00000 1.18028 D6 -0.94345 0.00000 0.00000 -0.00000 -0.00000 -0.94345 D7 -3.03978 -0.00000 0.00000 -0.00000 -0.00000 -3.03978 D8 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D9 3.08009 0.00000 0.00000 0.00000 0.00000 3.08010 D10 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 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0.00000 0.00037 D121 3.13041 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 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=-8.677152D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963342 7.934009 6.651643 2 9 0 -2.033485 10.791884 2.892934 3 9 0 2.330445 9.570824 -0.073266 4 8 0 1.107543 8.410838 4.416128 5 7 0 1.139979 11.152634 5.064386 6 7 0 2.168745 10.875929 5.890104 7 7 0 2.738507 12.508562 4.434585 8 7 0 -0.478881 7.355810 6.488332 9 7 0 3.707001 4.241656 12.056713 10 6 0 3.100276 11.713543 5.476445 11 6 0 1.500054 12.121412 4.200879 12 6 0 -0.086703 10.387082 5.130330 13 6 0 -0.047047 9.169788 4.171172 14 6 0 -1.327767 8.298333 4.357738 15 6 0 -1.293598 7.068912 3.440060 16 6 0 -1.457883 7.852546 5.790808 17 6 0 -2.195269 7.250146 8.027594 18 6 0 -0.874474 7.014121 7.766724 19 6 0 2.936074 4.713977 11.333918 20 6 0 0.108861 6.431822 8.698281 21 6 0 -0.140704 6.388299 10.075661 22 6 0 0.780887 5.823547 10.942999 23 6 0 1.975854 5.299542 10.436794 24 6 0 2.241272 5.346955 9.064420 25 6 0 1.310555 5.910769 8.204370 26 6 0 0.048639 9.668730 2.734310 27 6 0 1.163744 9.371498 1.952158 28 6 0 1.248245 9.869675 0.660847 29 6 0 0.260981 10.664943 0.101224 30 6 0 -0.856142 10.968312 0.872961 31 6 0 -0.940069 10.468420 2.161389 32 1 0 4.072577 11.757393 5.945530 33 1 0 0.833736 12.504652 3.439959 34 1 0 1.010901 8.011559 5.298145 35 1 0 -2.196964 8.913805 4.110615 36 1 0 -2.752091 7.042113 8.928930 37 1 0 -1.053369 6.815304 10.477749 38 1 0 0.587748 5.792823 12.009297 39 1 0 3.170489 4.941021 8.680807 40 1 0 1.505583 5.945970 7.138820 41 1 0 1.961109 8.762113 2.357489 42 1 0 0.371493 11.034068 -0.911211 43 1 0 -1.661408 11.585859 0.492826 44 1 0 -0.929924 11.037468 4.890375 45 1 0 -0.180554 10.044674 6.162652 46 1 0 -0.400348 6.477146 3.649385 47 1 0 -2.176661 6.447441 3.604254 48 1 0 -1.273974 7.375085 2.391697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812481 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668726 4.225584 4.795384 0.000000 5 N 5.451255 3.862152 5.505887 2.817576 0.000000 6 N 5.964324 5.162251 6.106654 3.061932 1.347864 7 N 7.638911 5.300527 5.396067 4.410411 2.188717 8 N 2.556078 5.210594 7.473497 2.814934 4.366258 9 N 9.345680 12.642528 13.320335 9.083931 10.160899 10 C 7.241094 5.820609 5.998598 4.000390 2.080186 11 C 6.592609 3.995531 5.046123 3.737480 1.346784 12 C 4.075171 2.993287 5.795368 2.416992 1.447469 13 C 4.023017 2.865488 4.881449 1.403242 2.477608 14 C 2.840746 2.976825 5.885197 2.438607 3.838771 15 C 3.721654 3.835010 5.633534 2.918724 5.023696 16 C 1.736111 4.167577 7.189664 2.963587 4.262296 17 C 1.717803 6.239777 9.565122 5.029758 5.927386 18 C 2.540270 6.274443 8.847241 4.135905 5.337410 19 C 8.191179 11.527692 12.412880 8.053951 9.164568 20 C 3.985440 7.569798 9.577516 4.821899 6.046029 21 C 4.698979 8.635145 10.919512 6.138330 7.032206 22 C 6.073635 9.869580 11.738880 7.028572 7.942683 23 C 6.757474 10.156301 11.350372 6.832463 7.988752 24 C 6.293040 9.274052 10.067091 5.681491 7.135757 25 C 4.977014 7.951053 9.107988 4.543384 6.112753 26 C 5.237059 2.371049 3.619214 2.352038 2.970227 27 C 6.417505 3.622820 2.345904 2.645217 3.585941 28 C 7.574556 4.074608 1.341414 4.031146 4.587903 29 C 7.795015 3.615845 2.347386 4.941260 5.063937 30 C 6.858604 2.344686 3.605920 4.790696 4.646129 31 C 5.538885 1.354749 4.061480 3.675623 3.636226 32 H 8.038721 6.894531 6.636416 4.725456 3.121263 33 H 6.754516 3.384342 4.815623 4.217486 2.135532 34 H 4.199117 4.773210 5.746699 0.972994 3.152405 35 H 2.829162 2.244249 6.199513 3.356499 4.130040 36 H 2.454820 7.142158 10.642654 6.093896 6.854144 37 H 4.420247 8.619932 11.417837 6.630122 7.275143 38 H 6.774908 10.722385 12.778834 8.048628 8.790013 39 H 7.120349 9.737218 9.938538 5.872211 7.468977 40 H 4.915377 7.350879 8.113824 3.694193 5.616609 41 H 6.586026 4.512588 2.588242 2.256094 3.703530 42 H 8.827698 4.507116 2.584710 5.983615 6.025976 43 H 7.277504 2.555260 4.507296 5.756748 5.379090 44 H 4.107105 2.295197 6.117089 3.357882 2.080395 45 H 3.526745 3.831805 6.739163 2.716424 2.043911 46 H 4.207725 4.675074 5.557535 2.569201 5.122013 47 H 3.480709 4.404618 6.602551 3.911530 5.938933 48 H 4.616655 3.535903 4.887652 3.292830 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445114 6.412513 0.000000 9 N 9.187321 11.286121 7.630624 0.000000 10 C 1.319266 1.359560 5.729234 9.974825 0.000000 11 C 2.202693 1.318435 5.644430 11.343513 2.086656 12 C 2.429665 3.600909 3.344635 10.006659 3.469312 13 C 3.282587 4.356158 2.974261 10.028017 4.252067 14 C 4.606273 5.853762 2.479594 10.053842 5.702871 15 C 5.699466 6.843738 3.168285 10.355968 6.710111 16 C 4.722620 6.413074 1.300666 8.886851 5.981885 17 C 6.062985 8.056227 2.307917 7.753812 7.380588 18 C 5.262741 7.371951 1.381134 6.861521 6.567236 19 C 8.257939 10.411310 6.490062 1.157518 9.128575 20 C 5.646155 7.875336 2.466388 5.387253 6.872072 21 C 6.556772 8.807338 3.730867 4.830889 7.746932 22 C 7.279043 9.533161 4.876362 3.507831 8.363901 23 C 7.197617 9.411595 5.083731 2.596176 8.185891 24 C 6.375821 8.542320 4.250995 3.510536 7.358322 25 C 5.544829 7.731830 2.869671 4.834194 6.657091 26 C 3.988886 4.265088 4.440784 11.390520 4.584000 27 C 4.333678 4.299244 5.228584 11.614020 4.653594 28 C 5.404164 4.840011 6.577390 12.945495 5.479037 29 C 6.098788 5.321193 7.231384 14.002406 6.168805 30 C 5.859198 5.289522 6.687667 13.825574 6.115610 31 C 4.871766 4.781373 5.350090 12.581148 5.372552 32 H 2.098721 2.151035 6.354868 9.693632 1.080432 33 H 3.230820 2.148826 6.125856 12.279300 3.148068 34 H 3.145732 4.894220 2.016434 8.195082 4.254640 35 H 5.106460 6.114419 3.321550 10.946518 6.145306 36 H 6.938821 8.957001 3.349986 7.703600 8.245733 37 H 6.922223 9.127504 4.066648 5.637191 8.139936 38 H 8.110613 10.349066 5.836239 3.483979 9.167654 39 H 6.634353 8.688192 4.894492 3.489082 7.492658 40 H 5.128701 7.204207 2.519698 5.651248 6.210591 41 H 4.121977 4.353683 4.999510 10.842398 4.442581 42 H 7.036548 6.029464 8.306983 15.014311 6.979262 43 H 6.656176 5.978972 7.432212 14.713280 6.893939 44 H 3.259954 3.978599 4.038752 10.910570 4.128325 45 H 2.506885 4.192598 2.724896 9.139369 3.744309 46 H 5.565101 6.844481 2.972850 9.620338 6.558382 47 H 6.612047 7.847644 3.467779 10.532190 7.686546 48 H 6.028853 6.828322 4.173124 11.315521 6.889989 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332640 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823323 3.914571 2.549920 1.534528 0.000000 16 C 5.431435 2.956390 2.519684 1.506435 2.483362 17 C 7.213071 4.762411 4.813718 3.913962 4.678816 18 C 6.666188 4.352933 4.273118 3.670948 4.347262 19 C 10.383279 8.933410 8.947525 8.927207 9.260066 20 C 7.384679 5.330348 5.292966 4.938429 5.479203 21 C 8.371005 6.359990 6.527514 6.144264 6.769312 22 C 9.253999 7.440813 7.598714 7.344158 7.883433 23 C 9.254779 7.635167 7.637340 7.540662 7.923022 24 C 8.372377 6.804367 6.617729 6.603145 6.862497 25 C 7.391612 5.607088 5.360129 5.240018 5.551717 26 C 3.205165 2.505047 1.524031 2.531403 3.009774 27 C 3.568176 3.563117 2.535887 3.625759 3.681614 28 C 4.203041 4.693194 3.806573 4.771997 4.693534 29 C 4.523691 5.048762 4.346820 5.122781 5.147425 30 C 4.237493 4.365210 3.842853 4.415302 4.688996 31 C 3.584146 3.090220 2.554047 3.111838 3.649197 32 H 3.129568 4.454426 5.178355 6.606808 7.553481 33 H 1.081597 2.861584 3.525871 4.817420 5.837193 34 H 4.281839 2.622214 1.931532 2.536922 3.106731 35 H 4.895389 2.768315 2.165950 1.093334 2.160867 36 H 8.138457 5.720356 5.872012 4.950008 5.679402 37 H 8.606616 6.502840 6.806555 6.303110 7.046352 38 H 10.092310 8.299535 8.558216 8.276058 8.865646 39 H 8.626594 7.271504 6.969349 7.084827 7.205652 40 H 6.838685 5.127659 4.648720 4.614748 4.772549 41 H 3.859475 3.810866 2.736482 3.877215 3.825180 42 H 5.346909 6.093337 5.429671 6.175238 6.117888 43 H 4.902175 5.042143 4.687620 5.084947 5.405949 44 H 2.748660 1.091606 2.187454 2.818660 4.240886 45 H 3.314489 1.091668 2.179276 2.761072 4.184081 46 H 5.981088 4.192752 2.765394 2.163005 1.091741 47 H 6.787352 4.713556 3.502545 2.171211 1.092239 48 H 5.787572 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026317 2.502250 3.721980 1.400482 22 C 5.972772 4.403667 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757125 2.486618 3.724069 1.399826 26 C 3.861388 6.237269 5.764051 10.336349 6.786027 27 C 4.890335 7.259065 6.597025 10.623139 7.434020 28 C 6.140720 8.543341 7.946925 11.972653 8.815746 29 C 6.575366 8.973369 8.566076 12.990132 9.583937 30 C 5.852804 8.173542 7.947323 12.764374 9.096517 31 C 4.503733 6.807729 6.584547 11.501016 7.754053 32 H 6.771837 7.996009 7.091452 8.940698 7.186821 33 H 5.693865 7.604676 7.196166 11.288447 8.065647 34 H 2.522479 4.278922 3.262424 7.142191 3.856187 35 H 2.120273 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737933 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184731 5.877934 4.636271 2.673106 3.405342 40 H 3.772837 4.023320 2.683259 4.600322 2.149140 41 H 4.929959 7.191078 6.352624 9.895162 7.004764 42 H 7.641058 10.040347 9.644634 14.016555 10.657954 43 H 6.484417 8.709543 8.627262 13.634107 9.850251 44 H 3.351604 5.078095 4.946088 9.820984 6.065575 45 H 2.564228 3.917458 3.498404 8.054297 4.423334 46 H 2.756048 4.794579 4.179189 8.561105 5.074712 47 H 2.696660 4.495622 4.398065 9.428290 5.583276 48 H 3.437404 5.712069 5.401927 10.235688 6.524951 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043165 9.094185 9.062684 7.972181 6.755462 27 C 8.751706 9.673147 9.446132 8.242711 7.147612 28 C 10.133502 11.059486 10.815945 9.594850 8.519481 29 C 10.860038 11.885012 11.770826 10.608555 9.453293 30 C 10.304273 11.426029 11.472666 10.406423 9.166400 31 C 8.939914 10.082322 10.183429 9.165270 7.896525 32 H 7.977273 8.427363 8.140734 7.360358 6.849389 33 H 9.076995 10.046670 10.108103 9.211316 8.149004 34 H 5.175503 6.058440 5.889983 4.774805 3.598508 35 H 6.796186 8.068381 8.396181 7.547221 6.170879 36 H 2.926056 4.245387 5.259626 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153875 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083824 41 H 8.344026 9.150906 8.790039 7.531581 6.537537 42 H 11.939718 12.955286 12.815459 11.634111 10.498755 43 H 11.007174 12.180935 12.313812 11.297215 10.025324 44 H 7.008910 8.169829 8.492945 7.736994 6.502719 45 H 5.355587 6.449342 6.740525 6.029434 4.845740 46 H 6.432133 7.417501 7.287113 6.130098 4.898558 47 H 6.784373 7.936845 8.077416 7.109333 5.797393 48 H 7.829517 8.930537 8.921483 7.809961 6.527724 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555766 5.486423 6.282373 7.062410 7.116593 33 H 3.026015 3.484123 3.852062 3.854832 3.435914 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739865 4.020296 4.968304 5.018287 4.062168 36 H 7.288108 8.332775 9.610358 10.006593 9.160147 37 H 8.325701 9.172536 10.535566 11.145380 10.466055 38 H 10.066711 10.690404 12.076601 12.870374 12.364808 39 H 8.213283 8.302462 9.607623 10.716238 10.653847 40 H 5.948221 6.225155 7.577982 8.564198 8.370344 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949041 4.018687 45 H 3.456500 4.470857 5.686997 6.109058 5.412056 46 H 3.350397 3.701923 4.812324 5.528512 5.299702 47 H 4.010669 4.736859 5.666155 6.000054 5.444447 48 H 2.669737 3.181403 3.947202 4.292496 3.923318 31 32 33 34 35 31 C 0.000000 32 H 6.411537 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436404 4.881008 4.865400 0.000000 35 H 2.792149 7.124610 4.746484 3.537609 0.000000 36 H 7.798885 8.815363 8.533832 5.318133 5.198803 37 H 9.084048 8.440413 9.244475 5.702678 6.800875 38 H 11.008030 9.191811 10.887732 7.081060 8.937803 39 H 9.484284 7.399894 9.493967 5.053161 8.091923 40 H 7.156017 6.464212 7.559713 2.810597 5.629114 41 H 3.371465 5.128747 4.055775 3.180201 4.515089 42 H 3.388367 7.825352 4.616164 6.935452 6.025880 43 H 2.133800 7.914544 3.969322 6.558044 4.529359 44 H 2.787702 5.163009 2.714191 3.617900 2.592945 45 H 4.094694 4.590172 3.807010 2.510079 3.091218 46 H 4.293681 7.291115 6.156106 2.657905 3.062330 47 H 4.447391 8.528197 6.766039 3.933991 2.517889 48 H 3.119816 7.773028 5.643912 3.751425 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309964 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289125 4.958116 4.298251 0.000000 40 H 4.746979 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877824 10.191182 7.486501 5.567700 42 H 11.068914 12.228516 13.944782 11.703265 9.590511 43 H 9.643810 11.082715 13.086140 11.599316 9.274018 44 H 5.965993 7.004331 8.971548 8.267250 6.075405 45 H 4.824984 5.459918 7.269924 6.604383 4.538209 46 H 5.807192 6.867848 8.445873 6.358126 4.011343 47 H 5.388592 6.974384 8.872160 7.525470 5.128698 48 H 6.710523 8.108406 9.923094 8.076560 5.683615 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945764 4.491574 0.000000 45 H 4.550928 7.164021 6.059299 1.779292 0.000000 46 H 3.530799 6.493097 6.136211 4.755738 4.369448 47 H 4.902374 6.922403 6.029080 4.927150 4.844577 48 H 3.520053 5.196626 4.635346 4.446888 4.747881 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215819519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000005 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2254 853. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2768 371. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000202 -0.000004362 -0.000002127 2 9 -0.000001167 -0.000001833 -0.000000485 3 9 0.000001908 0.000004339 0.000001563 4 8 0.000000702 0.000001331 0.000000508 5 7 -0.000002712 0.000000895 0.000001587 6 7 -0.000003100 0.000002132 0.000001963 7 7 -0.000003989 0.000003290 0.000002782 8 7 0.000000828 -0.000001288 -0.000000858 9 7 0.000001257 0.000001559 0.000000437 10 6 -0.000003890 0.000003075 0.000002741 11 6 -0.000003430 0.000001925 0.000001924 12 6 -0.000002003 -0.000000247 0.000000429 13 6 0.000000099 -0.000000163 -0.000000003 14 6 0.000000806 -0.000001556 -0.000001108 15 6 0.000002886 -0.000001197 -0.000001505 16 6 0.000000839 -0.000002184 -0.000001090 17 6 0.000000046 -0.000003910 -0.000001934 18 6 0.000000490 -0.000002223 -0.000001498 19 6 0.000000917 0.000001000 -0.000000042 20 6 0.000000538 -0.000001446 -0.000000929 21 6 -0.000000184 -0.000002242 -0.000000944 22 6 0.000000002 -0.000001546 -0.000000705 23 6 0.000000993 0.000000077 -0.000000167 24 6 0.000001703 0.000000976 -0.000000014 25 6 0.000001551 0.000000123 -0.000000440 26 6 0.000000219 0.000000676 0.000000238 27 6 0.000000958 0.000002286 0.000000797 28 6 0.000001330 0.000002799 0.000000941 29 6 0.000000542 0.000001849 0.000000789 30 6 -0.000000247 0.000000326 0.000000151 31 6 -0.000000322 -0.000000350 -0.000000007 32 1 -0.000004099 0.000004197 0.000003330 33 1 -0.000003555 0.000001348 0.000001707 34 1 0.000000670 0.000000850 0.000000201 35 1 0.000000319 -0.000002467 -0.000001309 36 1 -0.000000307 -0.000004899 -0.000002296 37 1 -0.000000929 -0.000003499 -0.000001439 38 1 -0.000000620 -0.000002108 -0.000000875 39 1 0.000002342 0.000002213 0.000000321 40 1 0.000002067 0.000000797 -0.000000215 41 1 0.000001491 0.000003026 0.000001008 42 1 0.000000742 0.000002370 0.000000902 43 1 -0.000000724 -0.000000518 -0.000000043 44 1 -0.000002642 -0.000001288 0.000000227 45 1 -0.000002192 -0.000000902 0.000000168 46 1 0.000003438 -0.000000209 -0.000001156 47 1 0.000003516 -0.000002262 -0.000002203 48 1 0.000003114 -0.000000758 -0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004899 RMS 0.000001854 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 0.000000080 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= 4.64D-11 DEPred=-8.68D-12 R=-5.35D+00 Trust test=-5.35D+00 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.62078333D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -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 0.000273 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.785469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963365 7.933950 6.651621 2 9 0 -2.033475 10.791913 2.892954 3 9 0 2.330409 9.570798 -0.073290 4 8 0 1.107534 8.410824 4.416117 5 7 0 1.140006 11.152607 5.064396 6 7 0 2.168758 10.875886 5.890125 7 7 0 2.738564 12.508505 4.434607 8 7 0 -0.478883 7.355826 6.488331 9 7 0 3.707025 4.241740 12.056732 10 6 0 3.100308 11.713482 5.476472 11 6 0 1.500107 12.121377 4.200890 12 6 0 -0.086690 10.387076 5.130332 13 6 0 -0.047051 9.169785 4.171168 14 6 0 -1.327779 8.298343 4.357736 15 6 0 -1.293630 7.068929 3.440047 16 6 0 -1.457892 7.852543 5.790803 17 6 0 -2.195287 7.250090 8.027571 18 6 0 -0.874481 7.014108 7.766714 19 6 0 2.936093 4.714044 11.333931 20 6 0 0.108860 6.431828 8.698277 21 6 0 -0.140733 6.388260 10.075650 22 6 0 0.780864 5.823526 10.942994 23 6 0 1.975866 5.299588 10.436802 24 6 0 2.241311 5.347048 9.064435 25 6 0 1.310588 5.910841 8.204379 26 6 0 0.048632 9.668732 2.734308 27 6 0 1.163725 9.371486 1.952144 28 6 0 1.248221 9.869665 0.660834 29 6 0 0.260964 10.664948 0.101222 30 6 0 -0.856148 10.968332 0.872971 31 6 0 -0.940070 10.468437 2.161398 32 1 0 4.072606 11.757315 5.945566 33 1 0 0.833801 12.504626 3.439963 34 1 0 1.010894 8.011552 5.298137 35 1 0 -2.196971 8.913826 4.110625 36 1 0 -2.752113 7.042030 8.928898 37 1 0 -1.053427 6.815212 10.477729 38 1 0 0.587703 5.792766 12.009287 39 1 0 3.170555 4.941166 8.680831 40 1 0 1.505637 5.946076 7.138833 41 1 0 1.961084 8.762086 2.357466 42 1 0 0.371472 11.034074 -0.911213 43 1 0 -1.661408 11.585892 0.492845 44 1 0 -0.929900 11.037477 4.890380 45 1 0 -0.180549 10.044663 6.162651 46 1 0 -0.400385 6.477152 3.649360 47 1 0 -2.176699 6.447467 3.604243 48 1 0 -1.274012 7.375111 2.391687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812507 0.000000 3 F 8.713653 5.416015 0.000000 4 O 4.668736 4.225582 4.795388 0.000000 5 N 5.451302 3.862155 5.505906 2.817569 0.000000 6 N 5.964357 5.162253 6.106694 3.061933 1.347863 7 N 7.638959 5.300542 5.396096 4.410397 2.188717 8 N 2.556079 5.210584 7.473494 2.814927 4.366227 9 N 9.345680 12.642505 13.320337 9.083920 10.160829 10 C 7.241130 5.820617 5.998641 4.000382 2.080186 11 C 6.592663 3.995544 5.046134 3.737464 1.346785 12 C 4.075219 2.993280 5.795374 2.416991 1.447469 13 C 4.023037 2.865486 4.881450 1.403242 2.477608 14 C 2.840744 2.976825 5.885192 2.438608 3.838770 15 C 3.721623 3.835008 5.633520 2.918729 5.023696 16 C 1.736112 4.167579 7.189660 2.963587 4.262295 17 C 1.717803 6.239790 9.565123 5.029764 5.927413 18 C 2.540271 6.274441 8.847240 4.135904 5.337402 19 C 8.191179 11.527671 12.412881 8.053941 9.164502 20 C 3.985440 7.569789 9.577516 4.821895 6.046000 21 C 4.698977 8.635147 10.919528 6.138343 7.032210 22 C 6.073634 9.869576 11.738896 7.028581 7.942670 23 C 6.757474 10.156283 11.350373 6.832454 7.988695 24 C 6.293042 9.274024 10.067076 5.681464 7.135664 25 C 4.977017 7.951028 9.107971 4.543355 6.112668 26 C 5.237073 2.371049 3.619214 2.352039 2.970234 27 C 6.417512 3.622820 2.345904 2.645220 3.585954 28 C 7.574561 4.074608 1.341414 4.031149 4.587920 29 C 7.795022 3.615845 2.347386 4.941262 5.063952 30 C 6.858618 2.344687 3.605920 4.790697 4.646141 31 C 5.538903 1.354749 4.061480 3.675624 3.636234 32 H 8.038751 6.894539 6.636471 4.725450 3.121262 33 H 6.754576 3.384358 4.815614 4.217467 2.135532 34 H 4.199128 4.773206 5.746703 0.972994 3.152385 35 H 2.829166 2.244251 6.199510 3.356499 4.130040 36 H 2.454819 7.142176 10.642654 6.093904 6.854182 37 H 4.420242 8.619945 11.417864 6.630149 7.275186 38 H 6.774905 10.722386 12.778859 8.048645 8.790020 39 H 7.120353 9.737181 9.938510 5.872169 7.468851 40 H 4.915383 7.350846 8.113790 3.694137 5.616488 41 H 6.586028 4.512588 2.588242 2.256097 3.703542 42 H 8.827704 4.507116 2.584710 5.983617 6.025993 43 H 7.277520 2.555261 4.507296 5.756749 5.379101 44 H 4.107168 2.295189 6.117090 3.357882 2.080396 45 H 3.526793 3.831793 6.739170 2.716426 2.043910 46 H 4.207695 4.675072 5.557518 2.569207 5.122013 47 H 3.480659 4.404618 6.602535 3.911533 5.938933 48 H 4.616628 3.535899 4.887638 3.292837 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445074 6.412477 0.000000 9 N 9.187230 11.286014 7.630625 0.000000 10 C 1.319265 1.359560 5.729192 9.974711 0.000000 11 C 2.202693 1.318434 5.644401 11.343430 2.086656 12 C 2.429664 3.600910 3.344616 10.006620 3.469311 13 C 3.282591 4.356157 2.974252 10.028002 4.252068 14 C 4.606270 5.853762 2.479596 10.053845 5.702868 15 C 5.699468 6.843737 3.168305 10.356003 6.710111 16 C 4.722611 6.413072 1.300666 8.886852 5.981876 17 C 6.063000 8.056253 2.307917 7.753812 7.380603 18 C 5.262720 7.371936 1.381134 6.861521 6.567213 19 C 8.257852 10.411211 6.490062 1.157518 9.128468 20 C 5.646109 7.875292 2.466389 5.387253 6.872020 21 C 6.556765 8.807334 3.730869 4.830888 7.746921 22 C 7.279017 9.533134 4.876364 3.507831 8.363867 23 C 7.197540 9.411511 5.083731 2.596176 8.185798 24 C 6.375701 8.542192 4.250995 3.510536 7.358182 25 C 5.544718 7.731719 2.869670 4.834194 6.656968 26 C 3.988902 4.265098 4.440777 11.390508 4.584015 27 C 4.333706 4.299260 5.228579 11.614015 4.653621 28 C 5.404198 4.840038 6.577386 12.945491 5.479074 29 C 6.098817 5.321224 7.231378 14.002398 6.168841 30 C 5.859219 5.289550 6.687661 13.825560 6.115637 31 C 4.871779 4.781391 5.350083 12.581131 5.372569 32 H 2.098720 2.151035 6.354822 9.693496 1.080432 33 H 3.230820 2.148826 6.125833 12.279226 3.148068 34 H 3.145713 4.894192 2.016427 8.195072 4.254614 35 H 5.106456 6.114425 3.321548 10.946514 6.145305 36 H 6.938845 8.957039 3.349986 7.703599 8.245759 37 H 6.922259 9.127547 4.066652 5.637190 8.139972 38 H 8.110610 10.349065 5.836241 3.483978 9.167647 39 H 6.634195 8.688019 4.894491 3.489083 7.492471 40 H 5.128550 7.204056 2.519696 5.651247 6.210426 41 H 4.122009 4.353693 4.999505 10.842398 4.442607 42 H 7.036580 6.029500 8.306977 15.014304 6.979302 43 H 6.656194 5.979002 7.432206 14.713264 6.893965 44 H 3.259952 3.978603 4.038740 10.910532 4.128325 45 H 2.506880 4.192597 2.724870 9.139329 3.744305 46 H 5.565105 6.844476 2.972876 9.620384 6.558380 47 H 6.612046 7.847644 3.467804 10.532237 7.686544 48 H 6.028861 6.828325 4.173140 11.315557 6.889995 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332637 1.550279 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823322 3.914572 2.549921 1.534528 0.000000 16 C 5.431438 2.956396 2.519686 1.506435 2.483362 17 C 7.213103 4.762443 4.813730 3.913961 4.678801 18 C 6.666181 4.352935 4.273118 3.670949 4.347268 19 C 10.383203 8.933373 8.947511 8.927211 9.260099 20 C 7.384648 5.330334 5.292961 4.938431 5.479220 21 C 8.371009 6.360002 6.527524 6.144268 6.769321 22 C 9.253983 7.440812 7.598719 7.344162 7.883449 23 C 9.254715 7.635136 7.637328 7.540665 7.923051 24 C 8.372275 6.804310 6.617702 6.603147 6.862537 25 C 7.391522 5.607034 5.360102 5.240019 5.551754 26 C 3.205169 2.505047 1.524031 2.531402 3.009770 27 C 3.568180 3.563122 2.535888 3.625755 3.681605 28 C 4.203052 4.693199 3.806574 4.771993 4.693523 29 C 4.523708 5.048764 4.346820 5.122777 5.147414 30 C 4.237510 4.365209 3.842853 4.415300 4.688989 31 C 3.584159 3.090217 2.554047 3.111837 3.649192 32 H 3.129567 4.454425 5.178356 6.606804 7.553482 33 H 1.081597 2.861585 3.525865 4.817422 5.837188 34 H 4.281815 2.622206 1.931531 2.536927 3.106746 35 H 4.895397 2.768313 2.165950 1.093334 2.160867 36 H 8.138501 5.720395 5.872027 4.950007 5.679382 37 H 8.606662 6.502880 6.806579 6.303115 7.046349 38 H 10.092317 8.299549 8.558229 8.276063 8.865657 39 H 8.626454 7.271426 6.969309 7.084829 7.205702 40 H 6.838558 5.127579 4.648675 4.614749 4.772600 41 H 3.859474 3.810873 2.736483 3.877210 3.825171 42 H 5.346928 6.093339 5.429672 6.175234 6.117876 43 H 4.902195 5.042141 4.687620 5.084946 5.405943 44 H 2.748667 1.091605 2.187456 2.818665 4.240889 45 H 3.314490 1.091668 2.179274 2.761067 4.184079 46 H 5.981081 4.192755 2.765394 2.163005 1.091741 47 H 6.787352 4.713556 3.502546 2.171211 1.092239 48 H 5.787571 4.240500 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026313 2.502250 3.721979 1.400483 22 C 5.972773 4.403664 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438658 2.791084 24 C 5.538797 4.937617 3.764483 2.456426 2.420365 25 C 4.154520 3.757127 2.486619 3.724069 1.399826 26 C 3.861388 6.237278 5.764051 10.336338 6.786023 27 C 4.890333 7.259070 6.597025 10.623134 7.434019 28 C 6.140717 8.543345 7.946924 11.972650 8.815745 29 C 6.575364 8.973373 8.566075 12.990124 9.583934 30 C 5.852804 8.173550 7.947322 12.764361 9.096512 31 C 4.503734 6.807739 6.584547 11.501001 7.754047 32 H 6.771824 7.996018 7.091422 8.940571 7.186760 33 H 5.693872 7.604714 7.196165 11.288380 8.065623 34 H 2.522481 4.278929 3.262424 7.142182 3.856183 35 H 2.120273 4.255642 4.327228 9.806257 5.702957 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817357 2.737926 2.724185 4.589581 2.159709 38 H 6.862702 5.071773 4.650707 2.671082 3.405947 39 H 6.184731 5.877937 4.636272 2.673106 3.405342 40 H 3.772838 4.023325 2.683261 4.600321 2.149141 41 H 4.929956 7.191081 6.352623 9.895161 7.004764 42 H 7.641055 10.040351 9.644633 14.016548 10.657952 43 H 6.484418 8.709553 8.627262 13.634092 9.850246 44 H 3.351617 5.078136 4.946096 9.820950 6.065567 45 H 2.564228 3.917491 3.498404 8.054259 4.423317 46 H 2.756048 4.794564 4.179198 8.561149 5.074736 47 H 2.696659 4.495596 4.398070 9.428334 5.583297 48 H 3.437404 5.712055 5.401932 10.235722 6.524967 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043175 9.094191 9.062674 7.972158 6.755439 27 C 8.751720 9.673158 9.446128 8.242692 7.147592 28 C 10.133516 11.059497 10.815943 9.594832 8.519463 29 C 10.860048 11.885019 11.770819 10.608535 9.453274 30 C 10.304280 11.426032 11.472656 10.406401 9.166379 31 C 8.939920 10.082323 10.183417 9.165245 7.896503 32 H 7.977254 8.427319 8.140624 7.360198 6.849251 33 H 9.077004 10.046660 10.108048 9.211226 8.148925 34 H 5.175515 6.058447 5.889974 4.774778 3.598478 35 H 6.796185 8.068378 8.396178 7.547217 6.170876 36 H 2.926049 4.245382 5.259626 5.275000 4.279025 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146623 1.083823 41 H 8.344043 9.150921 8.790038 7.531563 6.537517 42 H 11.939728 12.955294 12.815454 11.634093 10.498737 43 H 11.007179 12.180935 12.313800 11.297192 10.025304 44 H 7.008925 8.169831 8.492917 7.736944 6.502674 45 H 5.355599 6.449341 6.740492 6.029374 4.845681 46 H 6.432148 7.417525 7.287153 6.130149 4.898605 47 H 6.784377 7.936861 8.077455 7.109390 5.797447 48 H 7.829527 8.930554 8.921512 7.810000 6.527759 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555783 5.486456 6.282418 7.062453 7.116624 33 H 3.026010 3.484110 3.852055 3.854834 3.435925 34 H 3.200846 3.615030 5.001348 5.883097 5.640079 35 H 2.739866 4.020294 4.968303 5.018285 4.062168 36 H 7.288119 8.332781 9.610363 10.006599 9.160158 37 H 8.325724 9.172562 10.535592 11.145402 10.466074 38 H 10.066725 10.690424 12.076621 12.870389 12.364818 39 H 8.213247 8.302429 9.607592 10.716207 10.653814 40 H 5.948183 6.225117 7.577947 8.564166 8.370312 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734892 3.973918 4.898679 4.949037 4.018681 45 H 3.456499 4.470861 5.687002 6.109059 5.412053 46 H 3.350392 3.701912 4.812311 5.528499 5.299694 47 H 4.010665 4.736850 5.666143 6.000042 5.444440 48 H 2.669733 3.181394 3.947190 4.292482 3.923308 31 32 33 34 35 31 C 0.000000 32 H 6.411556 0.000000 33 H 2.987877 4.162497 0.000000 34 H 4.436403 4.880982 4.865377 0.000000 35 H 2.792150 7.124608 4.746494 3.537610 0.000000 36 H 7.798898 8.815383 8.533882 5.318141 5.198803 37 H 9.084066 8.440444 9.244523 5.702704 6.800875 38 H 11.008038 9.191796 10.887743 7.081076 8.937801 39 H 9.484249 7.399680 9.493843 5.053120 8.091919 40 H 7.155983 6.464032 7.559602 2.810538 5.629111 41 H 3.371464 5.128780 4.055758 3.180205 4.515087 42 H 3.388367 7.825401 4.616168 6.935455 6.025878 43 H 2.133801 7.914574 3.969338 6.558044 4.529359 44 H 2.787696 5.163008 2.714199 3.617896 2.592948 45 H 4.094689 4.590166 3.807013 2.510072 3.091207 46 H 4.293675 7.291114 6.156096 2.657924 3.062331 47 H 4.447388 8.528195 6.766039 3.934005 2.517889 48 H 3.119810 7.773036 5.643906 3.751441 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309948 0.000000 38 H 4.712094 2.466652 0.000000 39 H 6.289131 4.958116 4.298251 0.000000 40 H 4.746987 4.295630 4.958571 2.481845 0.000000 41 H 8.267801 8.877853 10.191206 7.486468 5.567658 42 H 11.068920 12.228538 13.944798 11.703235 9.590480 43 H 9.643822 11.082732 13.086147 11.599284 9.273988 44 H 5.966044 7.004374 8.971563 8.267180 6.075339 45 H 4.825026 5.459961 7.269938 6.604303 4.538124 46 H 5.807171 6.867851 8.445891 6.358189 4.011407 47 H 5.388558 6.974367 8.872165 7.525544 5.128774 48 H 6.710503 8.108405 9.923106 8.076609 5.683660 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945760 4.491568 0.000000 45 H 4.550936 7.164022 6.059293 1.779292 0.000000 46 H 3.530787 6.493083 6.136204 4.755742 4.369450 47 H 4.902363 6.922390 6.029075 4.927155 4.844573 48 H 3.520045 5.196612 4.635337 4.446887 4.747877 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367493 0.0722981 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218709388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000012 -0.000020 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2985 2518. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2022. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2201 1155. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000312 -0.000004305 -0.000002170 2 9 -0.000001210 -0.000001803 -0.000000646 3 9 0.000002122 0.000004370 0.000001439 4 8 0.000000756 0.000001172 0.000000215 5 7 -0.000003150 0.000001403 0.000001138 6 7 -0.000002782 0.000001887 0.000001800 7 7 -0.000004044 0.000002930 0.000002863 8 7 0.000000619 -0.000001370 -0.000000852 9 7 0.000001132 0.000001604 0.000000298 10 6 -0.000003546 0.000003515 0.000002940 11 6 -0.000003895 0.000001587 0.000002213 12 6 -0.000001943 -0.000000708 0.000000383 13 6 -0.000000313 0.000000447 0.000000077 14 6 0.000001222 -0.000001556 -0.000001013 15 6 0.000002847 -0.000001081 -0.000001301 16 6 0.000000282 -0.000002358 -0.000001438 17 6 -0.000000049 -0.000003893 -0.000001857 18 6 0.000000453 -0.000002322 -0.000001100 19 6 0.000001138 0.000000855 0.000000199 20 6 0.000000646 -0.000001450 -0.000000832 21 6 -0.000000128 -0.000002285 -0.000001230 22 6 0.000000262 -0.000001525 -0.000000860 23 6 0.000000846 0.000000147 -0.000000186 24 6 0.000001490 0.000000908 0.000000130 25 6 0.000001409 0.000000198 -0.000000319 26 6 0.000000320 0.000000586 0.000000235 27 6 0.000001162 0.000002164 0.000000769 28 6 0.000000818 0.000002866 0.000001255 29 6 0.000000761 0.000001873 0.000000582 30 6 -0.000000175 0.000000188 0.000000299 31 6 -0.000000457 -0.000000231 -0.000000034 32 1 -0.000004023 0.000004241 0.000003349 33 1 -0.000003421 0.000001329 0.000001734 34 1 0.000000682 0.000000885 0.000000186 35 1 0.000000325 -0.000002433 -0.000001359 36 1 -0.000000226 -0.000004862 -0.000002340 37 1 -0.000000892 -0.000003400 -0.000001418 38 1 -0.000000549 -0.000002064 -0.000000860 39 1 0.000002314 0.000002138 0.000000358 40 1 0.000002028 0.000000760 -0.000000311 41 1 0.000001522 0.000003080 0.000001038 42 1 0.000000719 0.000002352 0.000000991 43 1 -0.000000740 -0.000000548 -0.000000034 44 1 -0.000002599 -0.000001232 0.000000097 45 1 -0.000002157 -0.000000759 0.000000371 46 1 0.000003477 -0.000000186 -0.000001208 47 1 0.000003480 -0.000002317 -0.000002206 48 1 0.000003152 -0.000000799 -0.000001384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004862 RMS 0.000001854 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 0.000000092 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=-4.79D-11 R= 5.13D-01 Trust test= 5.13D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.19714571D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616932D-03 Quartic linear search produced a step of -0.32904. Iteration 1 RMS(Cart)= 0.00001461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06283 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 -0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 -0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 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1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 -0.00000 0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 -0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 0.00000 -0.00000 0.00000 0.00000 1.93659 A28 1.92829 0.00000 -0.00000 0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 -0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 0.00000 1.91106 A31 1.91085 0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 -0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 -0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 -0.00000 -0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 -0.00000 0.00000 1.89472 A39 1.98745 -0.00000 -0.00000 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0.00000 0.00000 0.00387 D101 -3.10764 0.00000 0.00000 0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 -0.00000 0.00000 0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 -0.00000 -0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 -0.00000 -0.00000 -0.00000 3.10530 D107 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 -0.00000 0.00000 -0.00164 D116 3.13847 -0.00000 -0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13042 D122 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.942703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963359 7.933964 6.651627 2 9 0 -2.033479 10.791903 2.892945 3 9 0 2.330424 9.570808 -0.073279 4 8 0 1.107535 8.410826 4.416120 5 7 0 1.139997 11.152614 5.064393 6 7 0 2.168753 10.875897 5.890120 7 7 0 2.738547 12.508520 4.434602 8 7 0 -0.478883 7.355821 6.488331 9 7 0 3.707021 4.241717 12.056724 10 6 0 3.100298 11.713499 5.476466 11 6 0 1.500091 12.121385 4.200887 12 6 0 -0.086694 10.387077 5.130331 13 6 0 -0.047051 9.169786 4.171169 14 6 0 -1.327777 8.298340 4.357737 15 6 0 -1.293624 7.068925 3.440050 16 6 0 -1.457891 7.852543 5.790804 17 6 0 -2.195282 7.250105 8.027578 18 6 0 -0.874479 7.014111 7.766717 19 6 0 2.936089 4.714026 11.333926 20 6 0 0.108861 6.431827 8.698278 21 6 0 -0.140723 6.388274 10.075653 22 6 0 0.780874 5.823536 10.942996 23 6 0 1.975864 5.299576 10.436799 24 6 0 2.241299 5.347020 9.064429 25 6 0 1.310578 5.910819 8.204375 26 6 0 0.048634 9.668731 2.734309 27 6 0 1.163731 9.371489 1.952150 28 6 0 1.248231 9.869669 0.660840 29 6 0 0.260972 10.664947 0.101223 30 6 0 -0.856145 10.968325 0.872967 31 6 0 -0.940070 10.468431 2.161395 32 1 0 4.072596 11.757337 5.945558 33 1 0 0.833783 12.504632 3.439962 34 1 0 1.010896 8.011554 5.298140 35 1 0 -2.196970 8.913821 4.110624 36 1 0 -2.752107 7.042053 8.928908 37 1 0 -1.053407 6.815244 10.477736 38 1 0 0.587721 5.792788 12.009290 39 1 0 3.170534 4.941121 8.680822 40 1 0 1.505619 5.946042 7.138828 41 1 0 1.961093 8.762095 2.357476 42 1 0 0.371483 11.034073 -0.911211 43 1 0 -1.661406 11.585881 0.492838 44 1 0 -0.929908 11.037474 4.890377 45 1 0 -0.180553 10.044667 6.162651 46 1 0 -0.400378 6.477151 3.649363 47 1 0 -2.176691 6.447460 3.604246 48 1 0 -1.274007 7.375106 2.391689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812502 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668733 4.225583 4.795385 0.000000 5 N 5.451289 3.862156 5.505897 2.817572 0.000000 6 N 5.964348 5.162254 6.106679 3.061933 1.347863 7 N 7.638947 5.300539 5.396083 4.410401 2.188717 8 N 2.556078 5.210588 7.473494 2.814928 4.366235 9 N 9.345680 12.642512 13.320331 9.083922 10.160846 10 C 7.241121 5.820617 5.998625 4.000385 2.080186 11 C 6.592649 3.995542 5.046127 3.737469 1.346784 12 C 4.075207 2.993284 5.795371 2.416992 1.447469 13 C 4.023031 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885195 2.438608 3.838770 15 C 3.721631 3.835006 5.633527 2.918729 5.023696 16 C 1.736111 4.167580 7.189662 2.963587 4.262296 17 C 1.717803 6.239789 9.565123 5.029762 5.927405 18 C 2.540271 6.274443 8.847240 4.135903 5.337403 19 C 8.191179 11.527677 12.412876 8.053942 9.164519 20 C 3.985440 7.569793 9.577514 4.821895 6.046006 21 C 4.698978 8.635147 10.919520 6.138337 7.032205 22 C 6.073634 9.869578 11.738887 7.028576 7.942670 23 C 6.757474 10.156289 11.350369 6.832456 7.988709 24 C 6.293041 9.274033 10.067078 5.681471 7.135691 25 C 4.977015 7.951037 9.107973 4.543363 6.112692 26 C 5.237070 2.371049 3.619214 2.352039 2.970232 27 C 6.417511 3.622820 2.345904 2.645218 3.585948 28 C 7.574561 4.074608 1.341414 4.031147 4.587913 29 C 7.795022 3.615845 2.347386 4.941261 5.063947 30 C 6.858616 2.344686 3.605920 4.790696 4.646138 31 C 5.538900 1.354749 4.061480 3.675623 3.636232 32 H 8.038743 6.894539 6.636451 4.725453 3.121263 33 H 6.754561 3.384355 4.815612 4.217472 2.135532 34 H 4.199125 4.773208 5.746701 0.972994 3.152390 35 H 2.829165 2.244250 6.199514 3.356499 4.130039 36 H 2.454820 7.142173 10.642654 6.093901 6.854171 37 H 4.420244 8.619942 11.417853 6.630139 7.275169 38 H 6.774906 10.722386 12.778847 8.048637 8.790013 39 H 7.120351 9.737193 9.938515 5.872181 7.468888 40 H 4.915381 7.350857 8.113798 3.694154 5.616525 41 H 6.586028 4.512588 2.588242 2.256095 3.703536 42 H 8.827705 4.507116 2.584710 5.983616 6.025987 43 H 7.277518 2.555261 4.507296 5.756749 5.379099 44 H 4.107153 2.295193 6.117088 3.357882 2.080395 45 H 3.526780 3.831798 6.739167 2.716427 2.043910 46 H 4.207703 4.675069 5.557523 2.569205 5.122013 47 H 3.480671 4.404616 6.602544 3.911533 5.938933 48 H 4.616634 3.535895 4.887647 3.292837 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445084 6.412486 0.000000 9 N 9.187253 11.286041 7.630625 0.000000 10 C 1.319266 1.359560 5.729203 9.974740 0.000000 11 C 2.202693 1.318435 5.644408 11.343451 2.086656 12 C 2.429664 3.600910 3.344621 10.006630 3.469312 13 C 3.282590 4.356157 2.974254 10.028005 4.252068 14 C 4.606271 5.853762 2.479596 10.053844 5.702869 15 C 5.699469 6.843737 3.168301 10.355995 6.710112 16 C 4.722614 6.413073 1.300666 8.886851 5.981879 17 C 6.062995 8.056245 2.307917 7.753812 7.380598 18 C 5.262725 7.371939 1.381134 6.861521 6.567218 19 C 8.257874 10.411236 6.490062 1.157518 9.128495 20 C 5.646120 7.875302 2.466389 5.387253 6.872032 21 C 6.556762 8.807330 3.730868 4.830888 7.746919 22 C 7.279019 9.533136 4.876363 3.507831 8.363871 23 C 7.197559 9.411532 5.083731 2.596176 8.185821 24 C 6.375735 8.542227 4.250995 3.510536 7.358221 25 C 5.544750 7.731750 2.869671 4.834194 6.657003 26 C 3.988898 4.265095 4.440779 11.390510 4.584011 27 C 4.333696 4.299253 5.228580 11.614013 4.653611 28 C 5.404186 4.840027 6.577386 12.945488 5.479061 29 C 6.098807 5.321213 7.231380 14.002397 6.168830 30 C 5.859213 5.289542 6.687663 13.825562 6.115629 31 C 4.871776 4.781387 5.350086 12.581135 5.372565 32 H 2.098721 2.151035 6.354834 9.693531 1.080432 33 H 3.230820 2.148826 6.125839 12.279245 3.148068 34 H 3.145717 4.894199 2.016428 8.195073 4.254621 35 H 5.106456 6.114422 3.321548 10.946515 6.145304 36 H 6.938837 8.957027 3.349986 7.703600 8.245751 37 H 6.922242 9.127528 4.066651 5.637190 8.139955 38 H 8.110605 10.349058 5.836240 3.483978 9.167642 39 H 6.634242 8.688069 4.894491 3.489082 7.492526 40 H 5.128596 7.204101 2.519697 5.651247 6.210476 41 H 4.121997 4.353687 4.999506 10.842394 4.442597 42 H 7.036570 6.029487 8.306979 15.014302 6.979289 43 H 6.656189 5.978993 7.432208 14.713267 6.893959 44 H 3.259953 3.978601 4.038744 10.910543 4.128325 45 H 2.506882 4.192597 2.724878 9.139341 3.744306 46 H 5.565105 6.844477 2.972871 9.620375 6.558382 47 H 6.612047 7.847644 3.467797 10.532225 7.686546 48 H 6.028860 6.828325 4.173137 11.315550 6.889996 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757848 2.549512 1.560284 0.000000 15 C 5.823322 3.914571 2.549921 1.534528 0.000000 16 C 5.431437 2.956395 2.519685 1.506435 2.483362 17 C 7.213094 4.762434 4.813726 3.913962 4.678806 18 C 6.666182 4.352934 4.273118 3.670949 4.347268 19 C 10.383222 8.933382 8.947514 8.927210 9.260092 20 C 7.384654 5.330337 5.292961 4.938431 5.479217 21 C 8.371004 6.359997 6.527520 6.144267 6.769321 22 C 9.253983 7.440810 7.598716 7.344161 7.883447 23 C 9.254731 7.635144 7.637331 7.540665 7.923045 24 C 8.372303 6.804327 6.617710 6.603147 6.862528 25 C 7.391547 5.607050 5.360109 5.240019 5.551745 26 C 3.205167 2.505047 1.524031 2.531403 3.009771 27 C 3.568177 3.563119 2.535887 3.625757 3.681609 28 C 4.203046 4.693196 3.806574 4.771995 4.693527 29 C 4.523701 5.048763 4.346820 5.122779 5.147418 30 C 4.237505 4.365209 3.842853 4.415301 4.688990 31 C 3.584156 3.090219 2.554047 3.111837 3.649192 32 H 3.129567 4.454426 5.178356 6.606805 7.553483 33 H 1.081597 2.861584 3.525866 4.817421 5.837189 34 H 4.281821 2.622208 1.931531 2.536926 3.106744 35 H 4.895393 2.768312 2.165949 1.093334 2.160867 36 H 8.138488 5.720384 5.872022 4.950007 5.679388 37 H 8.606644 6.502866 6.806570 6.303113 7.046352 38 H 10.092310 8.299542 8.558223 8.276061 8.865656 39 H 8.626494 7.271449 6.969321 7.084829 7.205690 40 H 6.838596 5.127604 4.648689 4.614749 4.772587 41 H 3.859471 3.810869 2.736482 3.877213 3.825176 42 H 5.346921 6.093338 5.429672 6.175236 6.117880 43 H 4.902190 5.042142 4.687620 5.084947 5.405943 44 H 2.748664 1.091605 2.187455 2.818664 4.240887 45 H 3.314489 1.091668 2.179275 2.761068 4.184080 46 H 5.981082 4.192754 2.765393 2.163005 1.091741 47 H 6.787351 4.713556 3.502546 2.171211 1.092239 48 H 5.787572 4.240500 2.809421 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026314 2.502250 3.721979 1.400483 22 C 5.972773 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538797 4.937616 3.764483 2.456426 2.420365 25 C 4.154520 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237276 5.764051 10.336340 6.786023 27 C 4.890334 7.259068 6.597024 10.623132 7.434017 28 C 6.140718 8.543344 7.946924 11.972647 8.815743 29 C 6.575366 8.973373 8.566075 12.990124 9.583934 30 C 5.852805 8.173550 7.947323 12.764363 9.096513 31 C 4.503734 6.807737 6.584548 11.501005 7.754049 32 H 6.771828 7.996015 7.091429 8.940603 7.186774 33 H 5.693871 7.604703 7.196165 11.288397 8.065629 34 H 2.522481 4.278927 3.262423 7.142183 3.856183 35 H 2.120273 4.255642 4.327228 9.806257 5.702958 36 H 3.489926 1.079692 2.208382 6.599954 2.934400 37 H 4.817356 2.737929 2.724185 4.589581 2.159709 38 H 6.862702 5.071775 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772838 4.023323 2.683260 4.600321 2.149140 41 H 4.929957 7.191079 6.352622 9.895157 7.004761 42 H 7.641057 10.040351 9.644634 14.016547 10.657952 43 H 6.484419 8.709552 8.627263 13.634095 9.850248 44 H 3.351615 5.078126 4.946095 9.820960 6.065570 45 H 2.564229 3.917482 3.498404 8.054270 4.423322 46 H 2.756049 4.794570 4.179199 8.561140 5.074733 47 H 2.696659 4.495604 4.398070 9.428323 5.583292 48 H 3.437404 5.712059 5.401932 10.235715 6.524965 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043171 9.094188 9.062676 7.972164 6.755445 27 C 8.751713 9.673152 9.446126 8.242695 7.147596 28 C 10.133509 11.059491 10.815940 9.594835 8.519466 29 C 10.860043 11.885015 11.770819 10.608539 9.453279 30 C 10.304278 11.426030 11.472658 10.406406 9.166385 31 C 8.939918 10.082322 10.183420 9.165252 7.896509 32 H 7.977254 8.427325 8.140652 7.360243 6.849290 33 H 9.076998 10.046659 10.108062 9.211252 8.148948 34 H 5.175509 6.058443 5.889975 4.774785 3.598486 35 H 6.796185 8.068379 8.396178 7.547218 6.170877 36 H 2.926052 4.245384 5.259626 5.274998 4.279023 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344035 9.150912 8.790035 7.531565 6.537521 42 H 11.939724 12.955290 12.815453 11.634097 10.498741 43 H 11.007178 12.180934 12.313803 11.297198 10.025310 44 H 7.008920 8.169830 8.492925 7.736959 6.502688 45 H 5.355593 6.449340 6.740501 6.029392 4.845700 46 H 6.432148 7.417523 7.287145 6.130138 4.898595 47 H 6.784378 7.936858 8.077446 7.109375 5.797432 48 H 7.829526 8.930552 8.921507 7.809992 6.527751 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555779 5.486445 6.282403 7.062439 7.116615 33 H 3.026011 3.484112 3.852054 3.854832 3.435921 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020296 4.968305 5.018288 4.062169 36 H 7.288117 8.332779 9.610362 10.006599 9.160157 37 H 8.325716 9.172552 10.535582 11.145394 10.466068 38 H 10.066719 10.690414 12.076611 12.870382 12.364814 39 H 8.213257 8.302437 9.607599 10.716215 10.653823 40 H 5.948194 6.225127 7.577956 8.564175 8.370321 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734892 3.973916 4.898678 4.949037 4.018682 45 H 3.456499 4.470859 5.687000 6.109058 5.412054 46 H 3.350391 3.701914 4.812313 5.528500 5.299693 47 H 4.010667 4.736855 5.666149 6.000047 5.444442 48 H 2.669734 3.181400 3.947197 4.292487 3.923309 31 32 33 34 35 31 C 0.000000 32 H 6.411552 0.000000 33 H 2.987876 4.162497 0.000000 34 H 4.436404 4.880989 4.865382 0.000000 35 H 2.792150 7.124608 4.746490 3.537610 0.000000 36 H 7.798896 8.815376 8.533868 5.318138 5.198803 37 H 9.084060 8.440428 9.244506 5.702694 6.800874 38 H 11.008034 9.191792 10.887735 7.081069 8.937801 39 H 9.484259 7.399743 9.493879 5.053132 8.091920 40 H 7.155993 6.464087 7.559635 2.810556 5.629112 41 H 3.371464 5.128768 4.055760 3.180203 4.515090 42 H 3.388367 7.825385 4.616164 6.935453 6.025881 43 H 2.133801 7.914566 3.969334 6.558044 4.529361 44 H 2.787698 5.163008 2.714196 3.617897 2.592945 45 H 4.094691 4.590168 3.807012 2.510075 3.091208 46 H 4.293674 7.291116 6.156097 2.657922 3.062330 47 H 4.447388 8.528196 6.766038 3.934003 2.517890 48 H 3.119809 7.773037 5.643907 3.751440 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309955 0.000000 38 H 4.712097 2.466652 0.000000 39 H 6.289129 4.958116 4.298251 0.000000 40 H 4.746984 4.295629 4.958571 2.481845 0.000000 41 H 8.267799 8.877841 10.191195 7.486475 5.567669 42 H 11.068920 12.228530 13.944791 11.703242 9.590488 43 H 9.643821 11.082727 13.086144 11.599293 9.273997 44 H 5.966031 7.004360 8.971558 8.267202 6.075360 45 H 4.825014 5.459945 7.269931 6.604328 4.538152 46 H 5.807179 6.867854 8.445890 6.358175 4.011392 47 H 5.388568 6.974374 8.872166 7.525524 5.128752 48 H 6.710509 8.108407 9.923105 8.076598 5.683650 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945760 4.491570 0.000000 45 H 4.550933 7.164021 6.059295 1.779292 0.000000 46 H 3.530791 6.493085 6.136202 4.755740 4.369451 47 H 4.902370 6.922396 6.029076 4.927153 4.844574 48 H 3.520053 5.196617 4.635336 4.446885 4.747879 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367494 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218576130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000003 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 817. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2909 2774. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000068 -0.000004309 -0.000002115 2 9 -0.000001181 -0.000001823 -0.000000551 3 9 0.000001991 0.000004337 0.000001500 4 8 0.000000742 0.000001271 0.000000357 5 7 -0.000002968 0.000001112 0.000001425 6 7 -0.000002958 0.000002022 0.000001904 7 7 -0.000003982 0.000003128 0.000002900 8 7 0.000000806 -0.000001302 -0.000000858 9 7 0.000001173 0.000001613 0.000000359 10 6 -0.000003717 0.000003308 0.000002715 11 6 -0.000003578 0.000001750 0.000002040 12 6 -0.000001960 -0.000000438 0.000000425 13 6 -0.000000087 0.000000092 0.000000057 14 6 0.000001005 -0.000001533 -0.000001040 15 6 0.000002879 -0.000001150 -0.000001422 16 6 0.000000513 -0.000002224 -0.000001276 17 6 -0.000000029 -0.000003970 -0.000001946 18 6 0.000000427 -0.000002248 -0.000001232 19 6 0.000001310 0.000000742 0.000000321 20 6 0.000000583 -0.000001449 -0.000000854 21 6 -0.000000177 -0.000002250 -0.000001117 22 6 -0.000000127 -0.000001452 -0.000000727 23 6 0.000000828 0.000000176 -0.000000265 24 6 0.000001667 0.000000986 -0.000000178 25 6 0.000001441 0.000000173 -0.000000403 26 6 0.000000248 0.000000635 0.000000232 27 6 0.000001069 0.000002227 0.000000779 28 6 0.000001120 0.000002843 0.000001075 29 6 0.000000629 0.000001859 0.000000691 30 6 -0.000000206 0.000000275 0.000000227 31 6 -0.000000396 -0.000000267 -0.000000039 32 1 -0.000004081 0.000004213 0.000003336 33 1 -0.000003520 0.000001342 0.000001693 34 1 0.000000645 0.000000853 0.000000203 35 1 0.000000305 -0.000002492 -0.000001347 36 1 -0.000000259 -0.000004902 -0.000002345 37 1 -0.000000905 -0.000003491 -0.000001429 38 1 -0.000000582 -0.000002126 -0.000000818 39 1 0.000002396 0.000002178 0.000000348 40 1 0.000002073 0.000000796 -0.000000261 41 1 0.000001505 0.000003037 0.000001021 42 1 0.000000731 0.000002359 0.000000942 43 1 -0.000000726 -0.000000527 -0.000000035 44 1 -0.000002642 -0.000001275 0.000000162 45 1 -0.000002177 -0.000000830 0.000000288 46 1 0.000003465 -0.000000206 -0.000001174 47 1 0.000003507 -0.000002285 -0.000002211 48 1 0.000003131 -0.000000781 -0.000001355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004902 RMS 0.000001854 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 0.000000070 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -1.82D-11 DEPred=-1.94D-11 R= 9.36D-01 Trust test= 9.36D-01 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-9.54364598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06283 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 -0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 0.00000 0.00000 2.00829 A10 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85650 0.00000 0.00000 -0.00000 -0.00000 1.85650 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 -0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 -0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 -0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 -0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16298 A42 1.92616 -0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10563 0.00000 0.00000 0.00000 0.00000 2.10563 A52 2.09693 -0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 -0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 -0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 -0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 -0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 -0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 -0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 0.00000 0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 -0.00000 0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A81 2.07971 0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 -0.00000 0.00000 0.00000 0.00000 2.05467 A83 2.14873 -0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 A85 3.14339 -0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D2 3.12150 -0.00000 0.00000 -0.00001 -0.00001 3.12149 D3 0.00742 0.00000 0.00000 0.00000 0.00000 0.00743 D4 -3.11002 0.00000 0.00000 -0.00000 -0.00000 -3.11002 D5 1.18027 0.00000 0.00000 -0.00001 -0.00001 1.18026 D6 -0.94346 -0.00000 0.00000 -0.00001 -0.00001 -0.94346 D7 -3.03979 0.00000 0.00000 -0.00001 -0.00001 -3.03980 D8 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D9 3.08010 -0.00000 0.00000 -0.00000 -0.00000 3.08010 D10 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.133300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963372 7.933930 6.651616 2 9 0 -2.033471 10.791921 2.892959 3 9 0 2.330403 9.570790 -0.073293 4 8 0 1.107531 8.410818 4.416115 5 7 0 1.140014 11.152603 5.064393 6 7 0 2.168768 10.875881 5.890120 7 7 0 2.738574 12.508496 4.434598 8 7 0 -0.478884 7.355833 6.488335 9 7 0 3.707031 4.241757 12.056738 10 6 0 3.100319 11.713474 5.476463 11 6 0 1.500115 12.121370 4.200885 12 6 0 -0.086683 10.387075 5.130334 13 6 0 -0.047051 9.169785 4.171169 14 6 0 -1.327782 8.298347 4.357739 15 6 0 -1.293642 7.068936 3.440046 16 6 0 -1.457894 7.852544 5.790804 17 6 0 -2.195294 7.250070 8.027566 18 6 0 -0.874485 7.014103 7.766714 19 6 0 2.936097 4.714058 11.333936 20 6 0 0.108858 6.431828 8.698278 21 6 0 -0.140745 6.388241 10.075649 22 6 0 0.780854 5.823512 10.942994 23 6 0 1.975868 5.299597 10.436805 24 6 0 2.241323 5.347075 9.064441 25 6 0 1.310597 5.910864 8.204384 26 6 0 0.048631 9.668732 2.734309 27 6 0 1.163721 9.371481 1.952143 28 6 0 1.248218 9.869661 0.660833 29 6 0 0.260963 10.664949 0.101224 30 6 0 -0.856146 10.968338 0.872974 31 6 0 -0.940068 10.468442 2.161402 32 1 0 4.072618 11.757305 5.945555 33 1 0 0.833809 12.504620 3.439959 34 1 0 1.010893 8.011550 5.298137 35 1 0 -2.196972 8.913836 4.110631 36 1 0 -2.752123 7.042000 8.928888 37 1 0 -1.053448 6.815176 10.477726 38 1 0 0.587685 5.792738 12.009285 39 1 0 3.170576 4.941211 8.680840 40 1 0 1.505655 5.946113 7.138840 41 1 0 1.961079 8.762078 2.357464 42 1 0 0.371471 11.034075 -0.911212 43 1 0 -1.661404 11.585901 0.492850 44 1 0 -0.929893 11.037478 4.890385 45 1 0 -0.180539 10.044662 6.162653 46 1 0 -0.400398 6.477155 3.649353 47 1 0 -2.176712 6.447476 3.604244 48 1 0 -1.274027 7.375121 2.391686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812518 0.000000 3 F 8.713654 5.416015 0.000000 4 O 4.668741 4.225583 4.795387 0.000000 5 N 5.451322 3.862153 5.505904 2.817570 0.000000 6 N 5.964379 5.162251 6.106692 3.061935 1.347863 7 N 7.638980 5.300537 5.396092 4.410398 2.188717 8 N 2.556079 5.210583 7.473493 2.814925 4.366224 9 N 9.345681 12.642501 13.320336 9.083919 10.160819 10 C 7.241152 5.820614 5.998638 4.000384 2.080186 11 C 6.592682 3.995539 5.046130 3.737464 1.346785 12 C 4.075237 2.993280 5.795374 2.416992 1.447469 13 C 4.023044 2.865487 4.881450 1.403242 2.477608 14 C 2.840744 2.976825 5.885191 2.438608 3.838770 15 C 3.721612 3.835006 5.633518 2.918731 5.023696 16 C 1.736112 4.167582 7.189660 2.963587 4.262299 17 C 1.717803 6.239798 9.565124 5.029768 5.927431 18 C 2.540271 6.274444 8.847241 4.135906 5.337408 19 C 8.191180 11.527668 12.412880 8.053940 9.164494 20 C 3.985440 7.569789 9.577516 4.821895 6.046000 21 C 4.698976 8.635151 10.919534 6.138350 7.032224 22 C 6.073634 9.869578 11.738900 7.028586 7.942679 23 C 6.757475 10.156281 11.350373 6.832454 7.988688 24 C 6.293043 9.274017 10.067069 5.681456 7.135644 25 C 4.977017 7.951022 9.107964 4.543346 6.112648 26 C 5.237079 2.371049 3.619214 2.352039 2.970232 27 C 6.417515 3.622820 2.345904 2.645220 3.585952 28 C 7.574564 4.074608 1.341414 4.031148 4.587918 29 C 7.795027 3.615845 2.347386 4.941262 5.063950 30 C 6.858624 2.344687 3.605920 4.790697 4.646138 31 C 5.538911 1.354749 4.061480 3.675624 3.636231 32 H 8.038773 6.894537 6.636468 4.725453 3.121262 33 H 6.754593 3.384352 4.815609 4.217465 2.135532 34 H 4.199133 4.773206 5.746703 0.972994 3.152384 35 H 2.829167 2.244251 6.199511 3.356499 4.130038 36 H 2.454819 7.142185 10.642656 6.093908 6.854204 37 H 4.420242 8.619956 11.417875 6.630161 7.275213 38 H 6.774904 10.722392 12.778867 8.048653 8.790037 39 H 7.120354 9.737170 9.938498 5.872155 7.468819 40 H 4.915385 7.350835 8.113776 3.694118 5.616455 41 H 6.586030 4.512588 2.588242 2.256097 3.703542 42 H 8.827708 4.507116 2.584710 5.983617 6.025990 43 H 7.277527 2.555261 4.507296 5.756749 5.379098 44 H 4.107187 2.295189 6.117092 3.357882 2.080396 45 H 3.526816 3.831794 6.739170 2.716425 2.043910 46 H 4.207685 4.675068 5.557513 2.569207 5.122013 47 H 3.480640 4.404617 6.602534 3.911534 5.938933 48 H 4.616617 3.535895 4.887638 3.292841 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445072 6.412474 0.000000 9 N 9.187220 11.286004 7.630626 0.000000 10 C 1.319265 1.359560 5.729190 9.974701 0.000000 11 C 2.202693 1.318434 5.644397 11.343421 2.086656 12 C 2.429664 3.600910 3.344611 10.006611 3.469311 13 C 3.282592 4.356156 2.974249 10.027999 4.252068 14 C 4.606271 5.853761 2.479597 10.053847 5.702869 15 C 5.699471 6.843736 3.168313 10.356015 6.710113 16 C 4.722617 6.413076 1.300666 8.886853 5.981881 17 C 6.063021 8.056272 2.307917 7.753813 7.380625 18 C 5.262729 7.371943 1.381135 6.861522 6.567222 19 C 8.257844 10.411203 6.490063 1.157518 9.128460 20 C 5.646112 7.875295 2.466389 5.387254 6.872024 21 C 6.556783 8.807352 3.730870 4.830888 7.746942 22 C 7.279029 9.533147 4.876365 3.507831 8.363882 23 C 7.197534 9.411506 5.083732 2.596176 8.185792 24 C 6.375677 8.542169 4.250994 3.510537 7.358158 25 C 5.544697 7.731698 2.869669 4.834195 6.656946 26 C 3.988901 4.265095 4.440776 11.390506 4.584013 27 C 4.333705 4.299257 5.228578 11.614014 4.653619 28 C 5.404196 4.840033 6.577385 12.945489 5.479071 29 C 6.098814 5.321218 7.231377 14.002396 6.168837 30 C 5.859216 5.289544 6.687660 13.825557 6.115632 31 C 4.871777 4.781386 5.350082 12.581129 5.372566 32 H 2.098720 2.151035 6.354821 9.693486 1.080432 33 H 3.230820 2.148826 6.125828 12.279217 3.148068 34 H 3.145713 4.894191 2.016426 8.195070 4.254614 35 H 5.106456 6.114422 3.321547 10.946514 6.145304 36 H 6.938871 8.957063 3.349986 7.703601 8.245786 37 H 6.922292 9.127580 4.066654 5.637190 8.140008 38 H 8.110632 10.349088 5.836242 3.483979 9.167672 39 H 6.634157 8.687980 4.894490 3.489084 7.492430 40 H 5.128512 7.204019 2.519695 5.651248 6.210387 41 H 4.122009 4.353692 4.999504 10.842397 4.442607 42 H 7.036577 6.029493 8.306977 15.014302 6.979297 43 H 6.656191 5.978994 7.432205 14.713260 6.893960 44 H 3.259952 3.978603 4.038734 10.910522 4.128325 45 H 2.506879 4.192597 2.724864 9.139318 3.744305 46 H 5.565109 6.844475 2.972886 9.620400 6.558383 47 H 6.612049 7.847643 3.467811 10.532249 7.686546 48 H 6.028864 6.828323 4.173147 11.315570 6.889997 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332635 1.550279 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823319 3.914572 2.549921 1.534528 0.000000 16 C 5.431440 2.956399 2.519687 1.506435 2.483361 17 C 7.213120 4.762457 4.813735 3.913961 4.678795 18 C 6.666186 4.352939 4.273120 3.670950 4.347270 19 C 10.383195 8.933365 8.947508 8.927213 9.260110 20 C 7.384648 5.330332 5.292960 4.938432 5.479226 21 C 8.371024 6.360011 6.527530 6.144270 6.769323 22 C 9.253993 7.440817 7.598722 7.344164 7.883454 23 C 9.254709 7.635129 7.637326 7.540667 7.923061 24 C 8.372254 6.804293 6.617693 6.603148 6.862550 25 C 7.391502 5.607017 5.360093 5.240019 5.551766 26 C 3.205165 2.505047 1.524031 2.531402 3.009768 27 C 3.568177 3.563122 2.535888 3.625755 3.681603 28 C 4.203048 4.693199 3.806574 4.771993 4.693520 29 C 4.523702 5.048764 4.346820 5.122776 5.147411 30 C 4.237504 4.365209 3.842853 4.415300 4.688986 31 C 3.584153 3.090217 2.554047 3.111837 3.649190 32 H 3.129567 4.454425 5.178357 6.606806 7.553485 33 H 1.081597 2.861585 3.525862 4.817419 5.837183 34 H 4.281813 2.622204 1.931530 2.536928 3.106751 35 H 4.895393 2.768311 2.165949 1.093334 2.160867 36 H 8.138523 5.720413 5.872033 4.950006 5.679373 37 H 8.606690 6.502900 6.806591 6.303118 7.046348 38 H 10.092335 8.299559 8.558236 8.276065 8.865660 39 H 8.626420 7.271401 6.969296 7.084828 7.205718 40 H 6.838524 5.127551 4.648658 4.614748 4.772617 41 H 3.859472 3.810873 2.736483 3.877210 3.825170 42 H 5.346922 6.093339 5.429672 6.175233 6.117873 43 H 4.902188 5.042141 4.687620 5.084946 5.405940 44 H 2.748667 1.091605 2.187455 2.818664 4.240887 45 H 3.314491 1.091668 2.179274 2.761068 4.184081 46 H 5.981078 4.192755 2.765393 2.163005 1.091741 47 H 6.787349 4.713556 3.502546 2.171212 1.092239 48 H 5.787568 4.240500 2.809421 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738447 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229741 0.000000 21 C 4.715820 3.026312 2.502250 3.721980 1.400483 22 C 5.972774 4.403663 3.774442 2.455360 2.420822 23 C 6.316137 5.196862 4.265376 1.438659 2.791084 24 C 5.538797 4.937618 3.764483 2.456427 2.420366 25 C 4.154520 3.757128 2.486619 3.724069 1.399826 26 C 3.861389 6.237283 5.764053 10.336336 6.786023 27 C 4.890333 7.259072 6.597026 10.623133 7.434018 28 C 6.140717 8.543347 7.946925 11.972648 8.815745 29 C 6.575365 8.973377 8.566076 12.990122 9.583934 30 C 5.852805 8.173555 7.947324 12.764358 9.096512 31 C 4.503735 6.807745 6.584549 11.500999 7.754047 32 H 6.771830 7.996041 7.091433 8.940563 7.186764 33 H 5.693873 7.604728 7.196169 11.288372 8.065623 34 H 2.522482 4.278934 3.262426 7.142180 3.856183 35 H 2.120273 4.255643 4.327228 9.806256 5.702957 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817359 2.737925 2.724185 4.589581 2.159710 38 H 6.862703 5.071773 4.650708 2.671083 3.405948 39 H 6.184731 5.877938 4.636273 2.673107 3.405343 40 H 3.772837 4.023327 2.683262 4.600321 2.149141 41 H 4.929955 7.191082 6.352624 9.895160 7.004764 42 H 7.641056 10.040354 9.644635 14.016546 10.657952 43 H 6.484419 8.709558 8.627264 13.634089 9.850246 44 H 3.351619 5.078150 4.946098 9.820941 6.065564 45 H 2.564233 3.917510 3.498408 8.054250 4.423315 46 H 2.756049 4.794559 4.179203 8.561164 5.074745 47 H 2.696657 4.495584 4.398070 9.428345 5.583302 48 H 3.437403 5.712049 5.401934 10.235733 6.524973 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426711 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043181 9.094195 9.062673 7.972150 6.755431 27 C 8.751725 9.673163 9.446127 8.242684 7.147584 28 C 10.133521 11.059502 10.815941 9.594824 8.519455 29 C 10.860053 11.885024 11.770818 10.608528 9.453267 30 C 10.304285 11.426036 11.472654 10.406393 9.166372 31 C 8.939925 10.082327 10.183415 9.165238 7.896496 32 H 7.977277 8.427337 8.140619 7.360172 6.849229 33 H 9.077016 10.046668 10.108042 9.211207 8.148907 34 H 5.175522 6.058452 5.889973 4.774770 3.598469 35 H 6.796185 8.068379 8.396177 7.547216 6.170875 36 H 2.926048 4.245381 5.259627 5.275002 4.279027 37 H 1.084880 2.136477 3.387537 3.874043 3.402143 38 H 2.150391 1.084084 2.154746 3.406647 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146623 1.083823 41 H 8.344049 9.150925 8.790037 7.531555 6.537509 42 H 11.939734 12.955299 12.815452 11.634086 10.498730 43 H 11.007184 12.180938 12.313798 11.297185 10.025298 44 H 7.008931 8.169833 8.492909 7.736927 6.502658 45 H 5.355608 6.449345 6.740483 6.029354 4.845662 46 H 6.432154 7.417534 7.287166 6.130167 4.898622 47 H 6.784376 7.936863 8.077465 7.109407 5.797462 48 H 7.829530 8.930560 8.921522 7.810013 6.527770 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555782 5.486454 6.282414 7.062448 7.116619 33 H 3.026004 3.484106 3.852049 3.854827 3.435916 34 H 3.200846 3.615030 5.001348 5.883097 5.640079 35 H 2.739866 4.020295 4.968304 5.018286 4.062169 36 H 7.288125 8.332784 9.610366 10.006603 9.160164 37 H 8.325735 9.172573 10.535603 11.145413 10.466085 38 H 10.066732 10.690431 12.076629 12.870397 12.364825 39 H 8.213235 8.302416 9.607580 10.716195 10.653803 40 H 5.948168 6.225102 7.577933 8.564153 8.370300 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973919 4.898681 4.949039 4.018683 45 H 3.456499 4.470861 5.687002 6.109059 5.412053 46 H 3.350388 3.701907 4.812305 5.528493 5.299689 47 H 4.010665 4.736849 5.666141 6.000041 5.444439 48 H 2.669732 3.181394 3.947189 4.292480 3.923304 31 32 33 34 35 31 C 0.000000 32 H 6.411553 0.000000 33 H 2.987870 4.162497 0.000000 34 H 4.436403 4.880983 4.865374 0.000000 35 H 2.792150 7.124607 4.746489 3.537611 0.000000 36 H 7.798905 8.815411 8.533901 5.318146 5.198804 37 H 9.084077 8.440484 9.244548 5.702715 6.800876 38 H 11.008044 9.191825 10.887759 7.081084 8.937802 39 H 9.484237 7.399636 9.493812 5.053107 8.091917 40 H 7.155970 6.463992 7.559571 2.810517 5.629109 41 H 3.371464 5.128780 4.055755 3.180205 4.515087 42 H 3.388367 7.825395 4.616161 6.935454 6.025879 43 H 2.133801 7.914568 3.969330 6.558044 4.529360 44 H 2.787697 5.163008 2.714200 3.617894 2.592945 45 H 4.094689 4.590166 3.807014 2.510069 3.091207 46 H 4.293671 7.291118 6.156090 2.657931 3.062330 47 H 4.447387 8.528198 6.766034 3.934009 2.517890 48 H 3.119806 7.773039 5.643899 3.751447 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309945 0.000000 38 H 4.712093 2.466652 0.000000 39 H 6.289133 4.958116 4.298252 0.000000 40 H 4.746990 4.295630 4.958571 2.481845 0.000000 41 H 8.267803 8.877863 10.191214 7.486454 5.567642 42 H 11.068924 12.228549 13.944806 11.703223 9.590467 43 H 9.643829 11.082742 13.086154 11.599272 9.273977 44 H 5.966061 7.004390 8.971571 8.267156 6.075314 45 H 4.825048 5.459982 7.269948 6.604275 4.538094 46 H 5.807164 6.867853 8.445898 6.358210 4.011429 47 H 5.388543 6.974359 8.872164 7.525566 5.128797 48 H 6.710495 8.108405 9.923110 8.076625 5.683675 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466638 5.945762 4.491569 0.000000 45 H 4.550935 7.164022 6.059294 1.779292 0.000000 46 H 3.530783 6.493077 6.136198 4.755741 4.369453 47 H 4.902363 6.922389 6.029073 4.927153 4.844575 48 H 3.520047 5.196609 4.635332 4.446885 4.747879 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367491 0.0722981 0.0649761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217163801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000000 -0.000012 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1107 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000220 -0.000004383 -0.000002184 2 9 -0.000001212 -0.000001798 -0.000000630 3 9 0.000002087 0.000004376 0.000001458 4 8 0.000000731 0.000001147 0.000000333 5 7 -0.000003086 0.000001231 0.000001210 6 7 -0.000002817 0.000001972 0.000001801 7 7 -0.000003945 0.000002860 0.000002844 8 7 0.000000662 -0.000001399 -0.000000961 9 7 0.000001129 0.000001612 0.000000294 10 6 -0.000003562 0.000003513 0.000002938 11 6 -0.000003934 0.000001748 0.000002269 12 6 -0.000001896 -0.000000671 0.000000354 13 6 -0.000000329 0.000000406 0.000000065 14 6 0.000001184 -0.000001532 -0.000000976 15 6 0.000002870 -0.000001106 -0.000001318 16 6 0.000000412 -0.000002284 -0.000001316 17 6 -0.000000056 -0.000003812 -0.000001844 18 6 0.000000455 -0.000002331 -0.000001211 19 6 0.000001057 0.000000908 0.000000125 20 6 0.000000635 -0.000001459 -0.000000833 21 6 -0.000000110 -0.000002277 -0.000001186 22 6 0.000000302 -0.000001561 -0.000000863 23 6 0.000000856 0.000000142 -0.000000193 24 6 0.000001506 0.000000910 0.000000192 25 6 0.000001452 0.000000157 -0.000000332 26 6 0.000000313 0.000000587 0.000000189 27 6 0.000001131 0.000002181 0.000000781 28 6 0.000000896 0.000002842 0.000001231 29 6 0.000000746 0.000001882 0.000000590 30 6 -0.000000191 0.000000208 0.000000282 31 6 -0.000000440 -0.000000277 -0.000000003 32 1 -0.000004042 0.000004230 0.000003343 33 1 -0.000003460 0.000001356 0.000001693 34 1 0.000000678 0.000000895 0.000000153 35 1 0.000000328 -0.000002468 -0.000001362 36 1 -0.000000240 -0.000004857 -0.000002304 37 1 -0.000000909 -0.000003397 -0.000001419 38 1 -0.000000548 -0.000002063 -0.000000874 39 1 0.000002298 0.000002149 0.000000362 40 1 0.000002025 0.000000765 -0.000000300 41 1 0.000001511 0.000003085 0.000001029 42 1 0.000000723 0.000002357 0.000000975 43 1 -0.000000748 -0.000000541 -0.000000040 44 1 -0.000002620 -0.000001232 0.000000088 45 1 -0.000002172 -0.000000780 0.000000342 46 1 0.000003466 -0.000000185 -0.000001206 47 1 0.000003491 -0.000002307 -0.000002208 48 1 0.000003151 -0.000000796 -0.000001378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004857 RMS 0.000001853 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 0.000000084 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= 2.64D-11 DEPred=-2.13D-11 R=-1.24D+00 Trust test=-1.24D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-1.10407599D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06283 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.722658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963357 7.933974 6.651632 2 9 0 -2.033480 10.791901 2.892941 3 9 0 2.330430 9.570809 -0.073275 4 8 0 1.107535 8.410829 4.416122 5 7 0 1.139993 11.152619 5.064391 6 7 0 2.168753 10.875904 5.890115 7 7 0 2.738540 12.508527 4.434595 8 7 0 -0.478884 7.355819 6.488332 9 7 0 3.707019 4.241705 12.056720 10 6 0 3.100295 11.713506 5.476458 11 6 0 1.500083 12.121391 4.200885 12 6 0 -0.086696 10.387080 5.130331 13 6 0 -0.047051 9.169787 4.171170 14 6 0 -1.327776 8.298340 4.357738 15 6 0 -1.293619 7.068923 3.440055 16 6 0 -1.457890 7.852545 5.790806 17 6 0 -2.195280 7.250114 8.027583 18 6 0 -0.874479 7.014113 7.766720 19 6 0 2.936087 4.714015 11.333923 20 6 0 0.108860 6.431826 8.698279 21 6 0 -0.140722 6.388273 10.075654 22 6 0 0.780874 5.823531 10.942995 23 6 0 1.975862 5.299568 10.436797 24 6 0 2.241296 5.347012 9.064427 25 6 0 1.310575 5.910814 8.204375 26 6 0 0.048634 9.668731 2.734309 27 6 0 1.163733 9.371490 1.952153 28 6 0 1.248234 9.869668 0.660843 29 6 0 0.260976 10.664945 0.101223 30 6 0 -0.856143 10.968322 0.872965 31 6 0 -0.940069 10.468429 2.161393 32 1 0 4.072595 11.757346 5.945547 33 1 0 0.833773 12.504637 3.439961 34 1 0 1.010894 8.011555 5.298141 35 1 0 -2.196970 8.913819 4.110622 36 1 0 -2.752104 7.042066 8.928914 37 1 0 -1.053404 6.815245 10.477738 38 1 0 0.587722 5.792784 12.009290 39 1 0 3.170530 4.941111 8.680819 40 1 0 1.505615 5.946038 7.138827 41 1 0 1.961095 8.762098 2.357481 42 1 0 0.371487 11.034070 -0.911212 43 1 0 -1.661405 11.585876 0.492834 44 1 0 -0.929911 11.037475 4.890376 45 1 0 -0.180553 10.044670 6.162652 46 1 0 -0.400371 6.477152 3.649371 47 1 0 -2.176685 6.447456 3.604251 48 1 0 -1.274000 7.375101 2.391693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812501 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668731 4.225584 4.795384 0.000000 5 N 5.451284 3.862156 5.505894 2.817573 0.000000 6 N 5.964345 5.162254 6.106671 3.061932 1.347864 7 N 7.638941 5.300536 5.396075 4.410402 2.188717 8 N 2.556078 5.210591 7.473494 2.814929 4.366241 9 N 9.345680 12.642517 13.320327 9.083922 10.160857 10 C 7.241117 5.820615 5.998614 4.000385 2.080187 11 C 6.592642 3.995539 5.046126 3.737472 1.346784 12 C 4.075201 2.993286 5.795369 2.416992 1.447469 13 C 4.023029 2.865488 4.881449 1.403242 2.477608 14 C 2.840745 2.976826 5.885195 2.438607 3.838770 15 C 3.721635 3.835009 5.633529 2.918726 5.023695 16 C 1.736111 4.167582 7.189662 2.963586 4.262296 17 C 1.717803 6.239789 9.565122 5.029761 5.927403 18 C 2.540270 6.274446 8.847239 4.135903 5.337407 19 C 8.191180 11.527682 12.412873 8.053943 9.164529 20 C 3.985440 7.569797 9.577512 4.821895 6.046012 21 C 4.698978 8.635151 10.919519 6.138337 7.032211 22 C 6.073635 9.869582 11.738885 7.028577 7.942678 23 C 6.757474 10.156294 11.350367 6.832456 7.988719 24 C 6.293041 9.274037 10.067075 5.681472 7.135701 25 C 4.977015 7.951040 9.107972 4.543364 6.112701 26 C 5.237069 2.371049 3.619214 2.352038 2.970231 27 C 6.417510 3.622820 2.345904 2.645217 3.585946 28 C 7.574561 4.074608 1.341414 4.031146 4.587910 29 C 7.795022 3.615845 2.347386 4.941260 5.063944 30 C 6.858616 2.344686 3.605920 4.790696 4.646136 31 C 5.538899 1.354749 4.061480 3.675623 3.636231 32 H 8.038741 6.894537 6.636437 4.725452 3.121263 33 H 6.754553 3.384352 4.815616 4.217476 2.135532 34 H 4.199122 4.773209 5.746700 0.972994 3.152394 35 H 2.829165 2.244252 6.199514 3.356498 4.130039 36 H 2.454820 7.142173 10.642654 6.093899 6.854167 37 H 4.420245 8.619947 11.417852 6.630138 7.275172 38 H 6.774907 10.722392 12.778845 8.048637 8.790020 39 H 7.120351 9.737196 9.938513 5.872183 7.468900 40 H 4.915380 7.350859 8.113797 3.694155 5.616533 41 H 6.586027 4.512588 2.588241 2.256094 3.703534 42 H 8.827706 4.507116 2.584710 5.983615 6.025984 43 H 7.277518 2.555260 4.507296 5.756748 5.379097 44 H 4.107145 2.295195 6.117087 3.357882 2.080395 45 H 3.526775 3.831801 6.739166 2.716426 2.043910 46 H 4.207707 4.675071 5.557524 2.569202 5.122011 47 H 3.480678 4.404619 6.602546 3.911530 5.938933 48 H 4.616638 3.535899 4.887649 3.292834 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445092 6.412492 0.000000 9 N 9.187267 11.286057 7.630625 0.000000 10 C 1.319266 1.359559 5.729210 9.974757 0.000000 11 C 2.202693 1.318435 5.644413 11.343464 2.086656 12 C 2.429665 3.600909 3.344625 10.006636 3.469312 13 C 3.282589 4.356156 2.974256 10.028007 4.252067 14 C 4.606271 5.853760 2.479595 10.053843 5.702869 15 C 5.699466 6.843735 3.168296 10.355987 6.710110 16 C 4.722616 6.413073 1.300666 8.886851 5.981881 17 C 6.062995 8.056243 2.307917 7.753813 7.380598 18 C 5.262730 7.371943 1.381134 6.861522 6.567224 19 C 8.257888 10.411252 6.490062 1.157518 9.128512 20 C 5.646129 7.875310 2.466388 5.387254 6.872043 21 C 6.556771 8.807338 3.730868 4.830888 7.746929 22 C 7.279030 9.533147 4.876363 3.507831 8.363884 23 C 7.197572 9.411546 5.083731 2.596176 8.185836 24 C 6.375748 8.542241 4.250994 3.510536 7.358237 25 C 5.544762 7.731761 2.869670 4.834194 6.657016 26 C 3.988895 4.265092 4.440780 11.390511 4.584007 27 C 4.333690 4.299248 5.228580 11.614012 4.653605 28 C 5.404179 4.840020 6.577386 12.945486 5.479053 29 C 6.098802 5.321205 7.231381 14.002397 6.168822 30 C 5.859209 5.289536 6.687664 13.825564 6.115623 31 C 4.871774 4.781382 5.350087 12.581137 5.372562 32 H 2.098721 2.151035 6.354842 9.693551 1.080432 33 H 3.230820 2.148826 6.125844 12.279256 3.148068 34 H 3.145721 4.894203 2.016428 8.195074 4.254625 35 H 5.106457 6.114421 3.321549 10.946516 6.145305 36 H 6.938836 8.957023 3.349986 7.703601 8.245749 37 H 6.922249 9.127534 4.066651 5.637191 8.139962 38 H 8.110615 10.349069 5.836240 3.483979 9.167654 39 H 6.634256 8.688085 4.894490 3.489082 7.492543 40 H 5.128607 7.204112 2.519695 5.651248 6.210488 41 H 4.121990 4.353683 4.999505 10.842391 4.442590 42 H 7.036563 6.029478 8.306980 15.014302 6.979280 43 H 6.656186 5.978987 7.432210 14.713270 6.893953 44 H 3.259954 3.978601 4.038747 10.910549 4.128325 45 H 2.506883 4.192597 2.724883 9.139347 3.744308 46 H 5.565101 6.844474 2.972865 9.620364 6.558378 47 H 6.612046 7.847642 3.467791 10.532214 7.686544 48 H 6.028858 6.828323 4.173133 11.315541 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757848 2.549512 1.560283 0.000000 15 C 5.823321 3.914570 2.549920 1.534528 0.000000 16 C 5.431437 2.956394 2.519685 1.506435 2.483361 17 C 7.213090 4.762431 4.813725 3.913962 4.678807 18 C 6.666184 4.352936 4.273118 3.670949 4.347265 19 C 10.383234 8.933389 8.947516 8.927209 9.260084 20 C 7.384661 5.330340 5.292963 4.938430 5.479212 21 C 8.371010 6.360000 6.527521 6.144267 6.769316 22 C 9.253991 7.440814 7.598717 7.344160 7.883441 23 C 9.254741 7.635149 7.637333 7.540664 7.923038 24 C 8.372315 6.804333 6.617712 6.603146 6.862519 25 C 7.391557 5.607055 5.360111 5.240018 5.551737 26 C 3.205167 2.505047 1.524031 2.531403 3.009771 27 C 3.568176 3.563119 2.535887 3.625757 3.681610 28 C 4.203045 4.693195 3.806573 4.771996 4.693529 29 C 4.523698 5.048763 4.346820 5.122780 5.147420 30 C 4.237502 4.365210 3.842853 4.415302 4.688993 31 C 3.584154 3.090220 2.554047 3.111838 3.649194 32 H 3.129568 4.454426 5.178355 6.606805 7.553480 33 H 1.081597 2.861584 3.525868 4.817421 5.837190 34 H 4.281825 2.622209 1.931532 2.536924 3.106738 35 H 4.895393 2.768313 2.165949 1.093334 2.160867 36 H 8.138482 5.720380 5.872021 4.950008 5.679390 37 H 8.606647 6.502868 6.806571 6.303114 7.046350 38 H 10.092317 8.299546 8.558225 8.276061 8.865651 39 H 8.626507 7.271455 6.969323 7.084827 7.205680 40 H 6.838605 5.127608 4.648690 4.614746 4.772578 41 H 3.859472 3.810868 2.736482 3.877213 3.825176 42 H 5.346917 6.093338 5.429672 6.175237 6.117883 43 H 4.902186 5.042143 4.687621 5.084948 5.405946 44 H 2.748662 1.091606 2.187454 2.818663 4.240887 45 H 3.314489 1.091668 2.179275 2.761069 4.184080 46 H 5.981081 4.192752 2.765393 2.163005 1.091741 47 H 6.787351 4.713555 3.502545 2.171211 1.092239 48 H 5.787572 4.240501 2.809421 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026315 2.502250 3.721979 1.400482 22 C 5.972773 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937616 3.764482 2.456426 2.420365 25 C 4.154519 3.757127 2.486619 3.724069 1.399826 26 C 3.861389 6.237275 5.764051 10.336341 6.786024 27 C 4.890334 7.259067 6.597024 10.623131 7.434017 28 C 6.140719 8.543343 7.946924 11.972646 8.815743 29 C 6.575367 8.973374 8.566076 12.990124 9.583935 30 C 5.852806 8.173550 7.947324 12.764365 9.096514 31 C 4.503735 6.807737 6.584549 11.501007 7.754051 32 H 6.771830 7.996016 7.091436 8.940623 7.186786 33 H 5.693870 7.604699 7.196167 11.288408 8.065634 34 H 2.522479 4.278925 3.262423 7.142184 3.856183 35 H 2.120274 4.255643 4.327229 9.806258 5.702959 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817357 2.737929 2.724185 4.589581 2.159709 38 H 6.862702 5.071776 4.650708 2.671082 3.405947 39 H 6.184731 5.877936 4.636272 2.673106 3.405342 40 H 3.772836 4.023323 2.683260 4.600321 2.149140 41 H 4.929957 7.191079 6.352621 9.895155 7.004760 42 H 7.641058 10.040352 9.644635 14.016547 10.657952 43 H 6.484420 8.709552 8.627264 13.634098 9.850249 44 H 3.351614 5.078122 4.946095 9.820966 6.065573 45 H 2.564230 3.917479 3.498406 8.054277 4.423326 46 H 2.756048 4.794571 4.179195 8.561130 5.074726 47 H 2.696658 4.495605 4.398066 9.428312 5.583285 48 H 3.437403 5.712060 5.401930 10.235707 6.524960 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043172 9.094189 9.062677 7.972165 6.755446 27 C 8.751712 9.673151 9.446126 8.242695 7.147595 28 C 10.133509 11.059490 10.815939 9.594833 8.519465 29 C 10.860044 11.885016 11.770819 10.608539 9.453279 30 C 10.304280 11.426032 11.472659 10.406407 9.166386 31 C 8.939920 10.082324 10.183422 9.165254 7.896511 32 H 7.977266 8.427341 8.140670 7.360261 6.849306 33 H 9.077003 10.046666 10.108071 9.211262 8.148956 34 H 5.175509 6.058443 5.889976 4.774787 3.598488 35 H 6.796186 8.068380 8.396179 7.547218 6.170877 36 H 2.926052 4.245385 5.259627 5.274999 4.279024 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344033 9.150910 8.790033 7.531564 6.537520 42 H 11.939724 12.955290 12.815453 11.634096 10.498741 43 H 11.007180 12.180937 12.313805 11.297200 10.025311 44 H 7.008923 8.169834 8.492931 7.736964 6.502692 45 H 5.355597 6.449345 6.740508 6.029399 4.845706 46 H 6.432141 7.417515 7.287136 6.130127 4.898585 47 H 6.784372 7.936851 8.077436 7.109364 5.797422 48 H 7.829522 8.930546 8.921499 7.809983 6.527744 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720080 2.392786 1.384552 32 H 5.555774 5.486436 6.282392 7.062429 7.116608 33 H 3.026013 3.484115 3.852056 3.854832 3.435920 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739866 4.020296 4.968305 5.018288 4.062170 36 H 7.288115 8.332778 9.610361 10.006599 9.160156 37 H 8.325717 9.172551 10.535582 11.145396 10.466071 38 H 10.066720 10.690413 12.076611 12.870383 12.364816 39 H 8.213258 8.302436 9.607597 10.716214 10.653824 40 H 5.948194 6.225126 7.577955 8.564174 8.370321 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734892 3.973916 4.898678 4.949038 4.018684 45 H 3.456500 4.470859 5.686999 6.109059 5.412055 46 H 3.350391 3.701914 4.812314 5.528503 5.299695 47 H 4.010668 4.736855 5.666151 6.000051 5.444446 48 H 2.669735 3.181401 3.947199 4.292491 3.923312 31 32 33 34 35 31 C 0.000000 32 H 6.411547 0.000000 33 H 2.987875 4.162497 0.000000 34 H 4.436404 4.880993 4.865387 0.000000 35 H 2.792151 7.124608 4.746490 3.537609 0.000000 36 H 7.798895 8.815376 8.533862 5.318136 5.198804 37 H 9.084063 8.440437 9.244508 5.702693 6.800877 38 H 11.008037 9.191807 10.887742 7.081069 8.937803 39 H 9.484260 7.399763 9.493891 5.053134 8.091920 40 H 7.155994 6.464101 7.559643 2.810558 5.629111 41 H 3.371464 5.128758 4.055764 3.180202 4.515089 42 H 3.388367 7.825373 4.616165 6.935453 6.025882 43 H 2.133800 7.914559 3.969331 6.558044 4.529362 44 H 2.787699 5.163009 2.714194 3.617898 2.592946 45 H 4.094693 4.590170 3.807012 2.510076 3.091211 46 H 4.293675 7.291111 6.156098 2.657914 3.062330 47 H 4.447390 8.528194 6.766040 3.933997 2.517890 48 H 3.119812 7.773033 5.643910 3.751435 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309954 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289130 4.958116 4.298250 0.000000 40 H 4.746985 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877839 10.191192 7.486473 5.567668 42 H 11.068920 12.228531 13.944791 11.703241 9.590487 43 H 9.643821 11.082730 13.086148 11.599294 9.273997 44 H 5.966026 7.004362 8.971562 8.267208 6.075364 45 H 4.825009 5.459948 7.269936 6.604335 4.538157 46 H 5.807181 6.867850 8.445883 6.358162 4.011380 47 H 5.388571 6.974371 8.872159 7.525511 5.128741 48 H 6.710511 8.108405 9.923100 8.076588 5.683641 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945761 4.491571 0.000000 45 H 4.550931 7.164021 6.059297 1.779292 0.000000 46 H 3.530791 6.493087 6.136204 4.755739 4.369450 47 H 4.902370 6.922400 6.029080 4.927153 4.844575 48 H 3.520053 5.196621 4.635340 4.446887 4.747879 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218562204 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000007 0.000015 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1646 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2355 101. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000292 -0.000004208 -0.000002013 2 9 -0.000001162 -0.000001896 -0.000000501 3 9 0.000001876 0.000004339 0.000001584 4 8 0.000000781 0.000001339 0.000000440 5 7 -0.000002600 0.000000820 0.000001887 6 7 -0.000003197 0.000002152 0.000001756 7 7 -0.000003910 0.000003525 0.000002950 8 7 0.000000873 -0.000001275 -0.000000657 9 7 0.000001255 0.000001543 0.000000446 10 6 -0.000004015 0.000002926 0.000002674 11 6 -0.000003367 0.000001743 0.000001732 12 6 -0.000001935 -0.000000055 0.000000529 13 6 0.000000219 -0.000000283 0.000000043 14 6 0.000000749 -0.000001590 -0.000001194 15 6 0.000002884 -0.000001223 -0.000001557 16 6 0.000000833 -0.000002312 -0.000001096 17 6 0.000000022 -0.000004073 -0.000001980 18 6 0.000000489 -0.000002084 -0.000001587 19 6 0.000001013 0.000000967 0.000000033 20 6 0.000000513 -0.000001433 -0.000000835 21 6 -0.000000212 -0.000002241 -0.000000936 22 6 -0.000000212 -0.000001424 -0.000000677 23 6 0.000001042 0.000000049 -0.000000181 24 6 0.000001751 0.000000961 -0.000000162 25 6 0.000001558 0.000000144 -0.000000483 26 6 0.000000161 0.000000727 0.000000289 27 6 0.000001045 0.000002248 0.000000779 28 6 0.000001440 0.000002797 0.000000870 29 6 0.000000438 0.000001876 0.000000816 30 6 -0.000000219 0.000000314 0.000000180 31 6 -0.000000408 -0.000000204 -0.000000082 32 1 -0.000004104 0.000004224 0.000003319 33 1 -0.000003622 0.000001368 0.000001631 34 1 0.000000662 0.000000865 0.000000205 35 1 0.000000274 -0.000002455 -0.000001314 36 1 -0.000000284 -0.000004922 -0.000002368 37 1 -0.000000876 -0.000003538 -0.000001443 38 1 -0.000000617 -0.000002126 -0.000000838 39 1 0.000002367 0.000002202 0.000000320 40 1 0.000002075 0.000000785 -0.000000196 41 1 0.000001511 0.000002998 0.000001034 42 1 0.000000750 0.000002365 0.000000904 43 1 -0.000000700 -0.000000533 -0.000000031 44 1 -0.000002687 -0.000001288 0.000000205 45 1 -0.000002234 -0.000000916 0.000000210 46 1 0.000003440 -0.000000204 -0.000001145 47 1 0.000003523 -0.000002243 -0.000002206 48 1 0.000003108 -0.000000752 -0.000001355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004922 RMS 0.000001858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000105 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= 9.09D-13 DEPred=-2.72D-11 R=-3.34D-02 Trust test=-3.34D-02 RLast= 9.51D-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 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.27996134D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Quartic linear search produced a step of -0.46318. Iteration 1 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 -0.00000 0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49148 0.00000 -0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 -0.00000 0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 0.00000 2.92960 R19 2.06284 0.00000 -0.00000 0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 0.00000 -0.00000 2.06403 R28 2.06421 0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58296 0.00000 -0.00000 0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 -0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 -0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 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-0.00000 0.00000 -0.00000 0.00000 0.00387 D101 -3.10764 -0.00000 -0.00000 -0.00000 -0.00000 -3.10764 D102 0.02451 0.00000 -0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 -0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 -0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 -0.00000 0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 0.00000 -0.00000 0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 -0.00000 0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.128393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963362 7.933961 6.651627 2 9 0 -2.033477 10.791910 2.892949 3 9 0 2.330416 9.570800 -0.073285 4 8 0 1.107534 8.410827 4.416119 5 7 0 1.140003 11.152613 5.064392 6 7 0 2.168760 10.875894 5.890116 7 7 0 2.738557 12.508512 4.434595 8 7 0 -0.478884 7.355825 6.488334 9 7 0 3.707022 4.241725 12.056728 10 6 0 3.100307 11.713491 5.476459 11 6 0 1.500098 12.121382 4.200883 12 6 0 -0.086691 10.387080 5.130332 13 6 0 -0.047051 9.169788 4.171170 14 6 0 -1.327778 8.298343 4.357739 15 6 0 -1.293625 7.068927 3.440053 16 6 0 -1.457891 7.852546 5.790806 17 6 0 -2.195286 7.250098 8.027576 18 6 0 -0.874482 7.014110 7.766718 19 6 0 2.936090 4.714031 11.333929 20 6 0 0.108859 6.431826 8.698279 21 6 0 -0.140734 6.388254 10.075652 22 6 0 0.780863 5.823518 10.942995 23 6 0 1.975864 5.299579 10.436801 24 6 0 2.241309 5.347042 9.064434 25 6 0 1.310586 5.910839 8.204380 26 6 0 0.048632 9.668732 2.734309 27 6 0 1.163727 9.371487 1.952148 28 6 0 1.248225 9.869665 0.660837 29 6 0 0.260968 10.664946 0.101223 30 6 0 -0.856146 10.968329 0.872968 31 6 0 -0.940070 10.468435 2.161397 32 1 0 4.072606 11.757326 5.945549 33 1 0 0.833790 12.504630 3.439959 34 1 0 1.010894 8.011554 5.298139 35 1 0 -2.196971 8.913824 4.110625 36 1 0 -2.752112 7.042042 8.928904 37 1 0 -1.053427 6.815207 10.477733 38 1 0 0.587701 5.792755 12.009287 39 1 0 3.170552 4.941160 8.680830 40 1 0 1.505635 5.946077 7.138834 41 1 0 1.961088 8.762090 2.357472 42 1 0 0.371477 11.034071 -0.911213 43 1 0 -1.661407 11.585887 0.492840 44 1 0 -0.929903 11.037478 4.890379 45 1 0 -0.180548 10.044669 6.162652 46 1 0 -0.400379 6.477153 3.649368 47 1 0 -2.176692 6.447463 3.604250 48 1 0 -1.274006 7.375107 2.391692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812506 0.000000 3 F 8.713653 5.416015 0.000000 4 O 4.668735 4.225583 4.795386 0.000000 5 N 5.451297 3.862155 5.505900 2.817570 0.000000 6 N 5.964356 5.162253 6.106681 3.061931 1.347863 7 N 7.638955 5.300538 5.396083 4.410397 2.188717 8 N 2.556078 5.210588 7.473494 2.814929 4.366235 9 N 9.345681 12.642511 13.320333 9.083922 10.160843 10 C 7.241129 5.820615 5.998625 4.000381 2.080186 11 C 6.592656 3.995540 5.046128 3.737466 1.346784 12 C 4.075214 2.993283 5.795372 2.416991 1.447469 13 C 4.023034 2.865487 4.881450 1.403242 2.477607 14 C 2.840745 2.976827 5.885193 2.438607 3.838770 15 C 3.721627 3.835010 5.633523 2.918726 5.023695 16 C 1.736111 4.167581 7.189661 2.963587 4.262297 17 C 1.717803 6.239792 9.565123 5.029764 5.927414 18 C 2.540271 6.274445 8.847241 4.135905 5.337408 19 C 8.191180 11.527677 12.412879 8.053943 9.164516 20 C 3.985440 7.569794 9.577515 4.821896 6.046009 21 C 4.698977 8.635153 10.919528 6.138345 7.032221 22 C 6.073634 9.869583 11.738895 7.028583 7.942683 23 C 6.757474 10.156289 11.350371 6.832457 7.988708 24 C 6.293042 9.274028 10.067074 5.681465 7.135676 25 C 4.977017 7.951032 9.107969 4.543356 6.112677 26 C 5.237072 2.371049 3.619214 2.352039 2.970232 27 C 6.417511 3.622820 2.345904 2.645219 3.585950 28 C 7.574561 4.074608 1.341414 4.031147 4.587914 29 C 7.795023 3.615845 2.347386 4.941261 5.063948 30 C 6.858618 2.344686 3.605920 4.790697 4.646138 31 C 5.538902 1.354749 4.061481 3.675624 3.636232 32 H 8.038751 6.894537 6.636451 4.725449 3.121263 33 H 6.754568 3.384353 4.815613 4.217470 2.135532 34 H 4.199126 4.773207 5.746701 0.972994 3.152390 35 H 2.829166 2.244252 6.199511 3.356499 4.130041 36 H 2.454819 7.142177 10.642655 6.093904 6.854181 37 H 4.420243 8.619954 11.417865 6.630151 7.275196 38 H 6.774905 10.722394 12.778858 8.048647 8.790034 39 H 7.120353 9.737184 9.938506 5.872170 7.468862 40 H 4.915383 7.350847 8.113787 3.694137 5.616495 41 H 6.586028 4.512588 2.588241 2.256096 3.703538 42 H 8.827705 4.507116 2.584710 5.983616 6.025988 43 H 7.277520 2.555261 4.507296 5.756749 5.379098 44 H 4.107161 2.295191 6.117089 3.357882 2.080395 45 H 3.526789 3.831797 6.739169 2.716426 2.043910 46 H 4.207699 4.675073 5.557520 2.569203 5.122011 47 H 3.480665 4.404620 6.602539 3.911531 5.938932 48 H 4.616631 3.535902 4.887641 3.292834 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445083 6.412484 0.000000 9 N 9.187249 11.286036 7.630625 0.000000 10 C 1.319265 1.359560 5.729202 9.974735 0.000000 11 C 2.202693 1.318435 5.644407 11.343447 2.086656 12 C 2.429664 3.600910 3.344621 10.006628 3.469312 13 C 3.282589 4.356155 2.974255 10.028005 4.252066 14 C 4.606270 5.853760 2.479596 10.053845 5.702868 15 C 5.699466 6.843733 3.168300 10.355995 6.710108 16 C 4.722615 6.413073 1.300666 8.886852 5.981879 17 C 6.063004 8.056254 2.307917 7.753813 7.380608 18 C 5.262730 7.371943 1.381134 6.861522 6.567222 19 C 8.257871 10.411233 6.490062 1.157518 9.128492 20 C 5.646123 7.875305 2.466388 5.387254 6.872035 21 C 6.556781 8.807349 3.730870 4.830888 7.746939 22 C 7.279035 9.533152 4.876364 3.507831 8.363888 23 C 7.197558 9.411530 5.083731 2.596176 8.185819 24 C 6.375716 8.542208 4.250994 3.510536 7.358200 25 C 5.544731 7.731732 2.869669 4.834194 6.656983 26 C 3.988897 4.265093 4.440779 11.390510 4.584009 27 C 4.333697 4.299251 5.228580 11.614015 4.653610 28 C 5.404187 4.840026 6.577387 12.945490 5.479061 29 C 6.098808 5.321212 7.231380 14.002398 6.168829 30 C 5.859213 5.289540 6.687663 13.825562 6.115628 31 C 4.871775 4.781385 5.350086 12.581135 5.372564 32 H 2.098721 2.151035 6.354832 9.693524 1.080432 33 H 3.230820 2.148826 6.125839 12.279242 3.148068 34 H 3.145717 4.894197 2.016428 8.195074 4.254619 35 H 5.106457 6.114423 3.321549 10.946515 6.145306 36 H 6.938849 8.957039 3.349986 7.703601 8.245763 37 H 6.922275 9.127561 4.066653 5.637190 8.139989 38 H 8.110629 10.349084 5.836242 3.483979 9.167669 39 H 6.634209 8.688035 4.894489 3.489083 7.492489 40 H 5.128560 7.204066 2.519694 5.651247 6.210437 41 H 4.121998 4.353685 4.999506 10.842396 4.442596 42 H 7.036570 6.029486 8.306979 15.014304 6.979288 43 H 6.656189 5.978992 7.432209 14.713267 6.893957 44 H 3.259953 3.978602 4.038744 10.910541 4.128325 45 H 2.506882 4.192598 2.724878 9.139338 3.744307 46 H 5.565100 6.844471 2.972870 9.620373 6.558375 47 H 6.612045 7.847641 3.467797 10.532225 7.686542 48 H 6.028857 6.828321 4.173136 11.315549 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332636 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823319 3.914571 2.549920 1.534528 0.000000 16 C 5.431438 2.956396 2.519686 1.506435 2.483361 17 C 7.213102 4.762442 4.813729 3.913961 4.678802 18 C 6.666186 4.352938 4.273120 3.670949 4.347265 19 C 10.383220 8.933381 8.947514 8.927210 9.260091 20 C 7.384657 5.330339 5.292963 4.938431 5.479215 21 C 8.371021 6.360009 6.527527 6.144269 6.769316 22 C 9.253997 7.440820 7.598722 7.344162 7.883443 23 C 9.254729 7.635143 7.637331 7.540665 7.923044 24 C 8.372287 6.804316 6.617704 6.603146 6.862529 25 C 7.391532 5.607039 5.360103 5.240017 5.551746 26 C 3.205165 2.505047 1.524031 2.531402 3.009770 27 C 3.568176 3.563120 2.535887 3.625756 3.681606 28 C 4.203046 4.693197 3.806574 4.771994 4.693525 29 C 4.523701 5.048764 4.346820 5.122778 5.147417 30 C 4.237504 4.365209 3.842853 4.415301 4.688992 31 C 3.584154 3.090218 2.554047 3.111838 3.649194 32 H 3.129567 4.454426 5.178354 6.606803 7.553478 33 H 1.081597 2.861584 3.525865 4.817421 5.837188 34 H 4.281819 2.622208 1.931531 2.536924 3.106740 35 H 4.895395 2.768314 2.165950 1.093334 2.160867 36 H 8.138499 5.720393 5.872026 4.950007 5.679383 37 H 8.606673 6.502888 6.806583 6.303117 7.046347 38 H 10.092332 8.299558 8.558233 8.276063 8.865651 39 H 8.626466 7.271431 6.969311 7.084826 7.205692 40 H 6.838565 5.127581 4.648675 4.614745 4.772592 41 H 3.859471 3.810871 2.736482 3.877211 3.825171 42 H 5.346921 6.093339 5.429672 6.175235 6.117880 43 H 4.902188 5.042142 4.687621 5.084948 5.405946 44 H 2.748664 1.091605 2.187455 2.818665 4.240888 45 H 3.314490 1.091668 2.179275 2.761069 4.184080 46 H 5.981079 4.192753 2.765393 2.163005 1.091741 47 H 6.787350 4.713556 3.502545 2.171211 1.092239 48 H 5.787569 4.240501 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715820 3.026313 2.502250 3.721979 1.400483 22 C 5.972773 4.403664 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265376 1.438659 2.791084 24 C 5.538797 4.937617 3.764483 2.456426 2.420365 25 C 4.154519 3.757128 2.486619 3.724069 1.399826 26 C 3.861389 6.237278 5.764052 10.336341 6.786025 27 C 4.890334 7.259069 6.597026 10.623134 7.434019 28 C 6.140718 8.543345 7.946925 11.972649 8.815745 29 C 6.575366 8.973375 8.566077 12.990125 9.583936 30 C 5.852805 8.173552 7.947324 12.764364 9.096514 31 C 4.503735 6.807740 6.584549 11.501005 7.754050 32 H 6.771828 7.996025 7.091434 8.940599 7.186777 33 H 5.693872 7.604712 7.196169 11.288395 8.065631 34 H 2.522480 4.278929 3.262425 7.142184 3.856184 35 H 2.120274 4.255643 4.327229 9.806258 5.702959 36 H 3.489926 1.079692 2.208382 6.599956 2.934400 37 H 4.817358 2.737926 2.724185 4.589581 2.159709 38 H 6.862703 5.071774 4.650708 2.671082 3.405947 39 H 6.184730 5.877938 4.636272 2.673106 3.405342 40 H 3.772836 4.023326 2.683261 4.600321 2.149141 41 H 4.929956 7.191080 6.352623 9.895159 7.004763 42 H 7.641057 10.040352 9.644635 14.016549 10.657953 43 H 6.484419 8.709554 8.627264 13.634096 9.850249 44 H 3.351617 5.078135 4.946099 9.820958 6.065572 45 H 2.564231 3.917491 3.498409 8.054268 4.423324 46 H 2.756047 4.794564 4.179194 8.561139 5.074730 47 H 2.696657 4.495596 4.398066 9.428322 5.583289 48 H 3.437403 5.712056 5.401930 10.235714 6.524963 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043178 9.094194 9.062677 7.972159 6.755440 27 C 8.751721 9.673159 9.446128 8.242691 7.147591 28 C 10.133517 11.059498 10.815942 9.594830 8.519461 29 C 10.860051 11.885022 11.770820 10.608535 9.453274 30 C 10.304284 11.426036 11.472659 10.406402 9.166380 31 C 8.939924 10.082328 10.183421 9.165247 7.896504 32 H 7.977275 8.427344 8.140649 7.360220 6.849269 33 H 9.077014 10.046672 10.108061 9.211238 8.148934 34 H 5.175517 6.058450 5.889976 4.774780 3.598479 35 H 6.796187 8.068381 8.396179 7.547217 6.170876 36 H 2.926049 4.245383 5.259628 5.275002 4.279027 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344043 9.150920 8.790037 7.531561 6.537516 42 H 11.939731 12.955296 12.815455 11.634092 10.498736 43 H 11.007184 12.180940 12.313803 11.297194 10.025305 44 H 7.008932 8.169839 8.492925 7.736949 6.502678 45 H 5.355607 6.449350 6.740500 6.029381 4.845688 46 H 6.432142 7.417517 7.287143 6.130139 4.898596 47 H 6.784370 7.936852 8.077445 7.109379 5.797436 48 H 7.829523 8.930549 8.921505 7.809992 6.527751 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555777 5.486443 6.282402 7.062438 7.116614 33 H 3.026009 3.484111 3.852053 3.854831 3.435920 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739866 4.020294 4.968303 5.018286 4.062169 36 H 7.288119 8.332781 9.610363 10.006600 9.160159 37 H 8.325728 9.172564 10.535594 11.145406 10.466080 38 H 10.066728 10.690425 12.076622 12.870393 12.364823 39 H 8.213247 8.302427 9.607589 10.716206 10.653814 40 H 5.948182 6.225114 7.577945 8.564164 8.370310 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734892 3.973917 4.898678 4.949037 4.018682 45 H 3.456499 4.470861 5.687001 6.109059 5.412054 46 H 3.350391 3.701912 4.812312 5.528501 5.299696 47 H 4.010666 4.736851 5.666145 6.000046 5.444444 48 H 2.669734 3.181395 3.947192 4.292486 3.923311 31 32 33 34 35 31 C 0.000000 32 H 6.411550 0.000000 33 H 2.987874 4.162497 0.000000 34 H 4.436403 4.880987 4.865381 0.000000 35 H 2.792150 7.124608 4.746492 3.537609 0.000000 36 H 7.798899 8.815389 8.533878 5.318140 5.198804 37 H 9.084072 8.440465 9.244533 5.702706 6.800879 38 H 11.008043 9.191822 10.887756 7.081078 8.937804 39 H 9.484249 7.399701 9.493854 5.053122 8.091918 40 H 7.155982 6.464046 7.559608 2.810538 5.629109 41 H 3.371464 5.128766 4.055759 3.180203 4.515087 42 H 3.388367 7.825384 4.616164 6.935453 6.025879 43 H 2.133801 7.914564 3.969333 6.558044 4.529361 44 H 2.787697 5.163009 2.714197 3.617897 2.592949 45 H 4.094691 4.590169 3.807013 2.510075 3.091211 46 H 4.293676 7.291109 6.156095 2.657917 3.062330 47 H 4.447390 8.528192 6.766038 3.933999 2.517889 48 H 3.119812 7.773031 5.643906 3.751435 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309947 0.000000 38 H 4.712094 2.466652 0.000000 39 H 6.289133 4.958116 4.298251 0.000000 40 H 4.746988 4.295629 4.958571 2.481845 0.000000 41 H 8.267801 8.877853 10.191206 7.486465 5.567655 42 H 11.068921 12.228542 13.944801 11.703233 9.590478 43 H 9.643823 11.082738 13.086153 11.599284 9.273987 44 H 5.966041 7.004381 8.971572 8.267185 6.075341 45 H 4.825024 5.459969 7.269947 6.604309 4.538128 46 H 5.807172 6.867847 8.445884 6.358178 4.011397 47 H 5.388560 6.974362 8.872157 7.525532 5.128763 48 H 6.710505 8.108403 9.923101 8.076599 5.683651 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945760 4.491569 0.000000 45 H 4.550934 7.164022 6.059295 1.779292 0.000000 46 H 3.530787 6.493086 6.136205 4.755741 4.369450 47 H 4.902364 6.922395 6.029078 4.927155 4.844575 48 H 3.520046 5.196616 4.635341 4.446887 4.747879 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722980 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218124047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000023 -0.000000 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000006 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2630 428. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2394 2198. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000164 -0.000004367 -0.000002167 2 9 -0.000001183 -0.000001867 -0.000000579 3 9 0.000001997 0.000004380 0.000001529 4 8 0.000000714 0.000001253 0.000000380 5 7 -0.000002941 0.000001150 0.000001297 6 7 -0.000002979 0.000001872 0.000001933 7 7 -0.000004210 0.000003122 0.000002887 8 7 0.000000744 -0.000001310 -0.000001097 9 7 0.000001195 0.000001545 0.000000373 10 6 -0.000003653 0.000003407 0.000002719 11 6 -0.000003446 0.000001893 0.000002027 12 6 -0.000002031 -0.000000411 0.000000412 13 6 -0.000000076 0.000000025 -0.000000027 14 6 0.000000891 -0.000001605 -0.000000975 15 6 0.000002827 -0.000001164 -0.000001475 16 6 0.000000475 -0.000002148 -0.000001396 17 6 -0.000000060 -0.000003804 -0.000001903 18 6 0.000000399 -0.000002329 -0.000001037 19 6 0.000001157 0.000000891 0.000000199 20 6 0.000000606 -0.000001441 -0.000000890 21 6 -0.000000157 -0.000002208 -0.000001034 22 6 0.000000008 -0.000001404 -0.000000714 23 6 0.000000875 0.000000120 -0.000000246 24 6 0.000001613 0.000000864 -0.000000076 25 6 0.000001500 0.000000121 -0.000000396 26 6 0.000000264 0.000000677 0.000000228 27 6 0.000001005 0.000002260 0.000000804 28 6 0.000001165 0.000002818 0.000001062 29 6 0.000000601 0.000001871 0.000000717 30 6 -0.000000220 0.000000254 0.000000220 31 6 -0.000000348 -0.000000326 0.000000013 32 1 -0.000004087 0.000004204 0.000003343 33 1 -0.000003474 0.000001298 0.000001802 34 1 0.000000745 0.000000866 0.000000224 35 1 0.000000385 -0.000002476 -0.000001283 36 1 -0.000000250 -0.000004875 -0.000002305 37 1 -0.000000877 -0.000003404 -0.000001415 38 1 -0.000000554 -0.000002041 -0.000000829 39 1 0.000002335 0.000002093 0.000000323 40 1 0.000002034 0.000000717 -0.000000304 41 1 0.000001520 0.000003050 0.000001031 42 1 0.000000739 0.000002367 0.000000940 43 1 -0.000000734 -0.000000538 -0.000000047 44 1 -0.000002591 -0.000001285 0.000000197 45 1 -0.000002193 -0.000000853 0.000000288 46 1 0.000003449 -0.000000207 -0.000001184 47 1 0.000003530 -0.000002269 -0.000002217 48 1 0.000003128 -0.000000786 -0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004875 RMS 0.000001849 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 0.000000100 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 1.50D-11 DEPred=-3.13D-11 R=-4.80D-01 Trust test=-4.80D-01 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-2.25369963D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 -0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 0.00000 0.00000 2.14271 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94488 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85650 -0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 -0.00000 -0.00000 1.93095 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92530 A27 1.93659 0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 -0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 -0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 -0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 -0.00000 0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 -0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 -0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10563 0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08749 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 -0.00000 0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 0.00000 0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 -0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 0.00000 0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A78 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 A79 2.12511 -0.00000 0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A82 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14339 0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D2 3.12149 0.00000 0.00000 0.00001 0.00001 3.12151 D3 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 -0.00000 0.00000 0.00000 0.00000 -3.11002 D5 1.18027 -0.00000 0.00000 0.00000 0.00000 1.18027 D6 -0.94345 0.00000 0.00000 0.00000 0.00000 -0.94345 D7 -3.03979 -0.00000 0.00000 0.00000 0.00000 -3.03978 D8 0.00775 0.00000 0.00000 0.00000 0.00000 0.00775 D9 3.08009 0.00000 0.00000 0.00000 0.00000 3.08010 D10 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D11 3.13775 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-5.483578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963345 7.934003 6.651640 2 9 0 -2.033485 10.791885 2.892934 3 9 0 2.330450 9.570831 -0.073261 4 8 0 1.107540 8.410832 4.416125 5 7 0 1.139979 11.152629 5.064387 6 7 0 2.168750 10.875916 5.890097 7 7 0 2.738504 12.508561 4.434589 8 7 0 -0.478883 7.355806 6.488330 9 7 0 3.707006 4.241669 12.056714 10 6 0 3.100278 11.713535 5.476440 11 6 0 1.500048 12.121415 4.200888 12 6 0 -0.086703 10.387077 5.130332 13 6 0 -0.047049 9.169785 4.171171 14 6 0 -1.327770 8.298330 4.357736 15 6 0 -1.293600 7.068910 3.440058 16 6 0 -1.457886 7.852541 5.790806 17 6 0 -2.195271 7.250143 8.027593 18 6 0 -0.874476 7.014118 7.766722 19 6 0 2.936077 4.713986 11.333919 20 6 0 0.108860 6.431821 8.698280 21 6 0 -0.140702 6.388307 10.075660 22 6 0 0.780891 5.823558 10.943000 23 6 0 1.975856 5.299548 10.436795 24 6 0 2.241269 5.346953 9.064420 25 6 0 1.310552 5.910764 8.204369 26 6 0 0.048638 9.668730 2.734310 27 6 0 1.163744 9.371499 1.952159 28 6 0 1.248248 9.869680 0.660850 29 6 0 0.260986 10.664949 0.101227 30 6 0 -0.856139 10.968317 0.872963 31 6 0 -0.940068 10.468421 2.161390 32 1 0 4.072583 11.757381 5.945520 33 1 0 0.833726 12.504661 3.439974 34 1 0 1.010899 8.011554 5.298142 35 1 0 -2.196966 8.913802 4.110613 36 1 0 -2.752092 7.042111 8.928929 37 1 0 -1.053365 6.815317 10.477748 38 1 0 0.587755 5.792841 12.009298 39 1 0 3.170485 4.941015 8.680807 40 1 0 1.505577 5.945958 7.138817 41 1 0 1.961109 8.762113 2.357491 42 1 0 0.371500 11.034077 -0.911207 43 1 0 -1.661404 11.585865 0.492829 44 1 0 -0.929924 11.037464 4.890378 45 1 0 -0.180554 10.044668 6.162653 46 1 0 -0.400350 6.477144 3.649381 47 1 0 -2.176663 6.447438 3.604251 48 1 0 -1.273976 7.375083 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812484 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668726 4.225584 4.795383 0.000000 5 N 5.451256 3.862152 5.505882 2.817579 0.000000 6 N 5.964327 5.162250 6.106639 3.061928 1.347864 7 N 7.638912 5.300524 5.396062 4.410416 2.188717 8 N 2.556078 5.210595 7.473498 2.814934 4.366256 9 N 9.345680 12.642525 13.320330 9.083928 10.160887 10 C 7.241097 5.820607 5.998583 4.000390 2.080187 11 C 6.592608 3.995529 5.046127 3.737488 1.346784 12 C 4.075171 2.993289 5.795366 2.416992 1.447469 13 C 4.023017 2.865489 4.881449 1.403242 2.477608 14 C 2.840746 2.976827 5.885199 2.438606 3.838771 15 C 3.721653 3.835012 5.633539 2.918721 5.023695 16 C 1.736110 4.167579 7.189666 2.963587 4.262296 17 C 1.717803 6.239778 9.565123 5.029758 5.927383 18 C 2.540270 6.274444 8.847241 4.135904 5.337407 19 C 8.191179 11.527690 12.412876 8.053949 9.164557 20 C 3.985440 7.569798 9.577514 4.821898 6.046024 21 C 4.698979 8.635142 10.919508 6.138327 7.032195 22 C 6.073636 9.869577 11.738875 7.028569 7.942671 23 C 6.757474 10.156299 11.350369 6.832461 7.988743 24 C 6.293039 9.274053 10.067091 5.681491 7.135753 25 C 4.977013 7.951055 9.107988 4.543385 6.112751 26 C 5.237060 2.371049 3.619214 2.352038 2.970226 27 C 6.417506 3.622820 2.345904 2.645216 3.585938 28 C 7.574558 4.074608 1.341414 4.031144 4.587899 29 C 7.795017 3.615845 2.347386 4.941259 5.063933 30 C 6.858607 2.344686 3.605919 4.790695 4.646127 31 C 5.538887 1.354749 4.061480 3.675623 3.636224 32 H 8.038725 6.894529 6.636396 4.725454 3.121263 33 H 6.754514 3.384340 4.815638 4.217497 2.135533 34 H 4.199117 4.773211 5.746698 0.972993 3.152405 35 H 2.829163 2.244251 6.199515 3.356498 4.130040 36 H 2.454820 7.142159 10.642654 6.093895 6.854141 37 H 4.420247 8.619927 11.417831 6.630117 7.275129 38 H 6.774908 10.722380 12.778828 8.048623 8.789998 39 H 7.120349 9.737220 9.938539 5.872213 7.468975 40 H 4.915376 7.350883 8.113827 3.694196 5.616613 41 H 6.586026 4.512589 2.588241 2.256092 3.703527 42 H 8.827701 4.507116 2.584710 5.983614 6.025972 43 H 7.277507 2.555260 4.507296 5.756748 5.379088 44 H 4.107106 2.295199 6.117087 3.357882 2.080394 45 H 3.526746 3.831808 6.739161 2.716426 2.043911 46 H 4.207724 4.675075 5.557538 2.569197 5.122012 47 H 3.480708 4.404621 6.602556 3.911526 5.938933 48 H 4.616655 3.535905 4.887658 3.292827 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445112 6.412513 0.000000 9 N 9.187308 11.286111 7.630624 0.000000 10 C 1.319266 1.359559 5.729234 9.974814 0.000000 11 C 2.202693 1.318435 5.644430 11.343503 2.086656 12 C 2.429666 3.600909 3.344633 10.006650 3.469313 13 C 3.282584 4.356159 2.974260 10.028013 4.252066 14 C 4.606271 5.853762 2.479594 10.053841 5.702870 15 C 5.699461 6.843739 3.168285 10.355970 6.710109 16 C 4.722621 6.413075 1.300666 8.886851 5.981886 17 C 6.062986 8.056226 2.307917 7.753813 7.380589 18 C 5.262740 7.371950 1.381134 6.861522 6.567236 19 C 8.257928 10.411301 6.490062 1.157518 9.128565 20 C 5.646151 7.875332 2.466388 5.387253 6.872069 21 C 6.556763 8.807328 3.730866 4.830889 7.746924 22 C 7.279032 9.533149 4.876362 3.507831 8.363890 23 C 7.197608 9.411588 5.083731 2.596176 8.185883 24 C 6.375816 8.542319 4.250995 3.510536 7.358319 25 C 5.544826 7.731832 2.869672 4.834194 6.657092 26 C 3.988880 4.265087 4.440783 11.390516 4.583995 27 C 4.333666 4.299242 5.228583 11.614016 4.653585 28 C 5.404152 4.840006 6.577390 12.945490 5.479025 29 C 6.098778 5.321186 7.231384 14.002402 6.168794 30 C 5.859191 5.289517 6.687668 13.825570 6.115602 31 C 4.871761 4.781370 5.350091 12.581144 5.372547 32 H 2.098721 2.151035 6.354868 9.693620 1.080432 33 H 3.230820 2.148826 6.125857 12.279291 3.148068 34 H 3.145728 4.894223 2.016433 8.195079 4.254640 35 H 5.106460 6.114418 3.321550 10.946517 6.145306 36 H 6.938822 8.956998 3.349986 7.703600 8.245733 37 H 6.922213 9.127490 4.066647 5.637191 8.139925 38 H 8.110599 10.349050 5.836238 3.483979 9.167640 39 H 6.634349 8.688195 4.894493 3.489082 7.492658 40 H 5.128702 7.204215 2.519699 5.651248 6.210597 41 H 4.121964 4.353683 4.999509 10.842394 4.442572 42 H 7.036537 6.029456 8.306983 15.014306 6.979249 43 H 6.656171 5.978965 7.432213 14.713276 6.893932 44 H 3.259956 3.978596 4.038749 10.910560 4.128325 45 H 2.506889 4.192598 2.724894 9.139359 3.744311 46 H 5.565094 6.844482 2.972851 9.620341 6.558378 47 H 6.612044 7.847645 3.467779 10.532194 7.686545 48 H 6.028848 6.828324 4.173124 11.315524 6.889986 11 12 13 14 15 11 C 0.000000 12 C 2.527760 0.000000 13 C 3.332643 1.550278 0.000000 14 C 4.757849 2.549512 1.560284 0.000000 15 C 5.823327 3.914570 2.549920 1.534528 0.000000 16 C 5.431436 2.956390 2.519684 1.506435 2.483361 17 C 7.213067 4.762409 4.813717 3.913962 4.678818 18 C 6.666185 4.352929 4.273117 3.670948 4.347263 19 C 10.383270 8.933401 8.947522 8.927207 9.260069 20 C 7.384674 5.330342 5.292964 4.938429 5.479204 21 C 8.370993 6.359980 6.527510 6.144263 6.769314 22 C 9.253986 7.440802 7.598709 7.344157 7.883435 23 C 9.254771 7.635159 7.637337 7.540662 7.923024 24 C 8.372376 6.804363 6.617729 6.603146 6.862498 25 C 7.391614 5.607085 5.360129 5.240019 5.551718 26 C 3.205168 2.505046 1.524031 2.531404 3.009775 27 C 3.568181 3.563116 2.535887 3.625760 3.681616 28 C 4.203044 4.693192 3.806573 4.771998 4.693538 29 C 4.523692 5.048762 4.346820 5.122783 5.147430 30 C 4.237492 4.365210 3.842853 4.415304 4.689000 31 C 3.584146 3.090221 2.554047 3.111840 3.649199 32 H 3.129568 4.454427 5.178352 6.606807 7.553477 33 H 1.081597 2.861584 3.525878 4.817424 5.837200 34 H 4.281844 2.622212 1.931532 2.536922 3.106729 35 H 4.895390 2.768316 2.165949 1.093334 2.160867 36 H 8.138452 5.720353 5.872011 4.950009 5.679404 37 H 8.606600 6.502828 6.806549 6.303108 7.046354 38 H 10.092294 8.299522 8.558210 8.276056 8.865649 39 H 8.626597 7.271501 6.969350 7.084828 7.205653 40 H 6.838693 5.127660 4.648723 4.614749 4.772549 41 H 3.859482 3.810864 2.736482 3.877215 3.825182 42 H 5.346909 6.093336 5.429672 6.175240 6.117893 43 H 4.902172 5.042144 4.687621 5.084950 5.405953 44 H 2.748656 1.091606 2.187453 2.818660 4.240885 45 H 3.314487 1.091668 2.179276 2.761073 4.184081 46 H 5.981092 4.192751 2.765393 2.163005 1.091741 47 H 6.787355 4.713555 3.502545 2.171211 1.092239 48 H 5.787577 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431016 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229740 0.000000 21 C 4.715818 3.026317 2.502250 3.721980 1.400482 22 C 5.972772 4.403667 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154520 3.757124 2.486618 3.724069 1.399826 26 C 3.861388 6.237270 5.764050 10.336346 6.786025 27 C 4.890336 7.259065 6.597024 10.623135 7.434018 28 C 6.140721 8.543342 7.946924 11.972649 8.815744 29 C 6.575368 8.973370 8.566076 12.990129 9.583936 30 C 5.852805 8.173544 7.947323 12.764370 9.096516 31 C 4.503734 6.807730 6.584547 11.501013 7.754052 32 H 6.771838 7.996012 7.091453 8.940688 7.186819 33 H 5.693866 7.604671 7.196163 11.288439 8.065643 34 H 2.522479 4.278922 3.262423 7.142189 3.856186 35 H 2.120274 4.255643 4.327230 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599955 2.934399 37 H 4.817354 2.737935 2.724185 4.589582 2.159709 38 H 6.862701 5.071779 4.650708 2.671082 3.405947 39 H 6.184732 5.877933 4.636271 2.673106 3.405342 40 H 3.772838 4.023319 2.683259 4.600322 2.149140 41 H 4.929959 7.191078 6.352623 9.895158 7.004762 42 H 7.641060 10.040349 9.644635 14.016551 10.657954 43 H 6.484419 8.709545 8.627263 13.634104 9.850251 44 H 3.351604 5.078092 4.946084 9.820975 6.065570 45 H 2.564228 3.917455 3.498400 8.054288 4.423328 46 H 2.756047 4.794581 4.179191 8.561109 5.074715 47 H 2.696660 4.495623 4.398066 9.428294 5.583278 48 H 3.437404 5.712070 5.401928 10.235690 6.524952 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426709 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043161 9.094181 9.062681 7.972181 6.755463 27 C 8.751702 9.673142 9.446129 8.242711 7.147613 28 C 10.133498 11.059481 10.815942 9.594849 8.519482 29 C 10.860034 11.885008 11.770823 10.608555 9.453295 30 C 10.304270 11.426025 11.472664 10.406423 9.166401 31 C 8.939910 10.082317 10.183427 9.165270 7.896526 32 H 7.977266 8.427354 8.140726 7.360355 6.849390 33 H 9.076983 10.046657 10.108096 9.211317 8.149006 34 H 5.175500 6.058436 5.889981 4.774805 3.598509 35 H 6.796185 8.068380 8.396181 7.547221 6.170880 36 H 2.926057 4.245388 5.259627 5.274995 4.279020 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154745 3.406645 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395725 3.874526 3.393474 2.146625 1.083824 41 H 8.344022 9.150901 8.790036 7.531581 6.537538 42 H 11.939714 12.955282 12.815457 11.634112 10.498756 43 H 11.007171 12.180930 12.313810 11.297215 10.025326 44 H 7.008900 8.169819 8.492937 7.736990 6.502717 45 H 5.355576 6.449330 6.740516 6.029429 4.845737 46 H 6.432136 7.417505 7.287116 6.130100 4.898559 47 H 6.784377 7.936850 8.077420 7.109334 5.797393 48 H 7.829519 8.930539 8.921485 7.809963 6.527725 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403888 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720080 2.392787 1.384552 32 H 5.555759 5.486410 6.282357 7.062395 7.116583 33 H 3.026026 3.484137 3.852075 3.854842 3.435920 34 H 3.200845 3.615026 5.001344 5.883094 5.640078 35 H 2.739866 4.020296 4.968306 5.018289 4.062170 36 H 7.288108 8.332775 9.610358 10.006594 9.160148 37 H 8.325696 9.172530 10.535560 11.145375 10.466050 38 H 10.066705 10.690397 12.076594 12.870368 12.364802 39 H 8.213284 8.302463 9.607624 10.716240 10.653849 40 H 5.948225 6.225158 7.577985 8.564202 8.370347 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973916 4.898678 4.949040 4.018687 45 H 3.456500 4.470856 5.686996 6.109058 5.412057 46 H 3.350397 3.701924 4.812327 5.528515 5.299705 47 H 4.010671 4.736861 5.666159 6.000059 5.444452 48 H 2.669739 3.181406 3.947207 4.292501 3.923322 31 32 33 34 35 31 C 0.000000 32 H 6.411530 0.000000 33 H 2.987875 4.162497 0.000000 34 H 4.436404 4.881006 4.865407 0.000000 35 H 2.792150 7.124609 4.746485 3.537608 0.000000 36 H 7.798886 8.815366 8.533825 5.318133 5.198804 37 H 9.084042 8.440404 9.244458 5.702674 6.800873 38 H 11.008024 9.191799 10.887715 7.081056 8.937801 39 H 9.484285 7.399893 9.493972 5.053162 8.091924 40 H 7.156020 6.464217 7.559722 2.810601 5.629115 41 H 3.371465 5.128733 4.055790 3.180199 4.515090 42 H 3.388367 7.825336 4.616172 6.935452 6.025883 43 H 2.133800 7.914535 3.969323 6.558044 4.529361 44 H 2.787702 5.163010 2.714184 3.617899 2.592945 45 H 4.094696 4.590175 3.807008 2.510078 3.091220 46 H 4.293682 7.291109 6.156115 2.657902 3.062330 47 H 4.447395 8.528194 6.766046 3.933989 2.517889 48 H 3.119819 7.773023 5.643923 3.751424 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309968 0.000000 38 H 4.712104 2.466653 0.000000 39 H 6.289124 4.958116 4.298250 0.000000 40 H 4.746977 4.295628 4.958571 2.481847 0.000000 41 H 8.267797 8.877818 10.191176 7.486501 5.567703 42 H 11.068916 12.228511 13.944776 11.703267 9.590515 43 H 9.643811 11.082710 13.086134 11.599318 9.274022 44 H 5.965990 7.004318 8.971535 8.267248 6.075407 45 H 4.824981 5.459904 7.269910 6.604380 4.538210 46 H 5.807194 6.867851 8.445876 6.358128 4.011343 47 H 5.388594 6.974388 8.872165 7.525471 5.128696 48 H 6.710524 8.108407 9.923096 8.076562 5.683615 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957130 2.531498 0.000000 44 H 4.466633 5.945763 4.491575 0.000000 45 H 4.550926 7.164020 6.059300 1.779293 0.000000 46 H 3.530800 6.493101 6.136213 4.755737 4.369447 47 H 4.902375 6.922410 6.029086 4.927150 4.844577 48 H 3.520056 5.196632 4.635351 4.446888 4.747882 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218334577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000011 0.000017 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1835. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2985 2518. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000273 -0.000004193 -0.000002020 2 9 -0.000001156 -0.000001913 -0.000000414 3 9 0.000001803 0.000004353 0.000001665 4 8 0.000000766 0.000001483 0.000000572 5 7 -0.000002619 0.000000875 0.000001700 6 7 -0.000003266 0.000002105 0.000002144 7 7 -0.000004277 0.000003617 0.000002895 8 7 0.000001031 -0.000001329 -0.000000846 9 7 0.000001316 0.000001458 0.000000503 10 6 -0.000003934 0.000002877 0.000002482 11 6 -0.000002927 0.000001913 0.000001559 12 6 -0.000002082 0.000000024 0.000000494 13 6 0.000000412 -0.000000498 -0.000000050 14 6 0.000000542 -0.000001584 -0.000001115 15 6 0.000002887 -0.000001273 -0.000001677 16 6 0.000000752 -0.000002126 -0.000001183 17 6 0.000000134 -0.000003973 -0.000002059 18 6 0.000000383 -0.000002177 -0.000001283 19 6 0.000001012 0.000001026 0.000000027 20 6 0.000000527 -0.000001414 -0.000000999 21 6 -0.000000191 -0.000002167 -0.000000871 22 6 -0.000000316 -0.000001388 -0.000000580 23 6 0.000000980 0.000000058 -0.000000263 24 6 0.000001798 0.000000938 -0.000000293 25 6 0.000001534 0.000000102 -0.000000433 26 6 0.000000105 0.000000737 0.000000314 27 6 0.000000904 0.000002358 0.000000811 28 6 0.000001607 0.000002794 0.000000690 29 6 0.000000370 0.000001846 0.000000944 30 6 -0.000000266 0.000000351 0.000000081 31 6 -0.000000281 -0.000000344 -0.000000072 32 1 -0.000004131 0.000004186 0.000003351 33 1 -0.000003579 0.000001287 0.000001775 34 1 0.000000701 0.000000802 0.000000272 35 1 0.000000305 -0.000002498 -0.000001278 36 1 -0.000000302 -0.000004913 -0.000002344 37 1 -0.000000887 -0.000003518 -0.000001429 38 1 -0.000000621 -0.000002108 -0.000000828 39 1 0.000002381 0.000002160 0.000000299 40 1 0.000002094 0.000000756 -0.000000210 41 1 0.000001523 0.000002994 0.000001025 42 1 0.000000755 0.000002370 0.000000884 43 1 -0.000000698 -0.000000539 -0.000000041 44 1 -0.000002654 -0.000001331 0.000000306 45 1 -0.000002219 -0.000000994 0.000000125 46 1 0.000003425 -0.000000226 -0.000001118 47 1 0.000003540 -0.000002224 -0.000002207 48 1 0.000003092 -0.000000736 -0.000001309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004913 RMS 0.000001858 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 0.000000097 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -2.46D-11 DEPred=-5.48D-11 R= 4.48D-01 Trust test= 4.48D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.07235494D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616923D-03 Quartic linear search produced a step of -0.35783. Iteration 1 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 -0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56919 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 -0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 -0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 -0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 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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 0.000015 0.000004 NO Predicted change in Energy=-1.833247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963349 7.933993 6.651638 2 9 0 -2.033483 10.791891 2.892938 3 9 0 2.330438 9.570819 -0.073270 4 8 0 1.107539 8.410833 4.416125 5 7 0 1.139986 11.152626 5.064388 6 7 0 2.168749 10.875916 5.890109 7 7 0 2.738523 12.508545 4.434591 8 7 0 -0.478882 7.355814 6.488332 9 7 0 3.707009 4.241680 12.056717 10 6 0 3.100285 11.713525 5.476451 11 6 0 1.500068 12.121401 4.200882 12 6 0 -0.086700 10.387080 5.130330 13 6 0 -0.047049 9.169787 4.171171 14 6 0 -1.327771 8.298335 4.357738 15 6 0 -1.293608 7.068916 3.440057 16 6 0 -1.457887 7.852545 5.790807 17 6 0 -2.195274 7.250131 8.027588 18 6 0 -0.874476 7.014117 7.766722 19 6 0 2.936080 4.713996 11.333921 20 6 0 0.108861 6.431824 8.698280 21 6 0 -0.140712 6.388289 10.075658 22 6 0 0.780882 5.823541 10.942998 23 6 0 1.975858 5.299555 10.436796 24 6 0 2.241283 5.346981 9.064424 25 6 0 1.310564 5.910789 8.204372 26 6 0 0.048636 9.668730 2.734309 27 6 0 1.163739 9.371495 1.952155 28 6 0 1.248240 9.869674 0.660845 29 6 0 0.260979 10.664946 0.101224 30 6 0 -0.856143 10.968318 0.872963 31 6 0 -0.940069 10.468424 2.161391 32 1 0 4.072586 11.757369 5.945539 33 1 0 0.833753 12.504645 3.439960 34 1 0 1.010898 8.011557 5.298143 35 1 0 -2.196967 8.913810 4.110618 36 1 0 -2.752097 7.042091 8.928922 37 1 0 -1.053385 6.815279 10.477744 38 1 0 0.587737 5.792807 12.009294 39 1 0 3.170507 4.941062 8.680813 40 1 0 1.505597 5.946000 7.138823 41 1 0 1.961103 8.762106 2.357484 42 1 0 0.371490 11.034072 -0.911211 43 1 0 -1.661407 11.585868 0.492831 44 1 0 -0.929918 11.037470 4.890375 45 1 0 -0.180554 10.044672 6.162651 46 1 0 -0.400359 6.477147 3.649379 47 1 0 -2.176672 6.447448 3.604252 48 1 0 -1.273985 7.375091 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812489 0.000000 3 F 8.713654 5.416014 0.000000 4 O 4.668729 4.225584 4.795385 0.000000 5 N 5.451267 3.862154 5.505890 2.817575 0.000000 6 N 5.964332 5.162252 6.106661 3.061932 1.347864 7 N 7.638924 5.300532 5.396070 4.410407 2.188717 8 N 2.556078 5.210592 7.473497 2.814932 4.366249 9 N 9.345680 12.642522 13.320333 9.083927 10.160879 10 C 7.241104 5.820612 5.998605 4.000387 2.080187 11 C 6.592624 3.995535 5.046123 3.737476 1.346784 12 C 4.075184 2.993286 5.795368 2.416992 1.447469 13 C 4.023022 2.865488 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885197 2.438607 3.838770 15 C 3.721645 3.835009 5.633533 2.918725 5.023695 16 C 1.736111 4.167578 7.189664 2.963587 4.262295 17 C 1.717803 6.239782 9.565123 5.029759 5.927393 18 C 2.540270 6.274443 8.847241 4.135904 5.337408 19 C 8.191180 11.527687 12.412878 8.053948 9.164549 20 C 3.985440 7.569797 9.577515 4.821897 6.046021 21 C 4.698978 8.635147 10.919516 6.138333 7.032206 22 C 6.073635 9.869580 11.738883 7.028574 7.942679 23 C 6.757474 10.156297 11.350371 6.832460 7.988735 24 C 6.293041 9.274045 10.067086 5.681483 7.135731 25 C 4.977014 7.951047 9.107982 4.543375 6.112729 26 C 5.237063 2.371049 3.619214 2.352038 2.970229 27 C 6.417508 3.622820 2.345904 2.645218 3.585943 28 C 7.574559 4.074608 1.341414 4.031146 4.587906 29 C 7.795018 3.615845 2.347386 4.941261 5.063940 30 C 6.858609 2.344686 3.605920 4.790696 4.646132 31 C 5.538891 1.354749 4.061480 3.675623 3.636228 32 H 8.038729 6.894534 6.636425 4.725453 3.121263 33 H 6.754533 3.384347 4.815619 4.217481 2.135533 34 H 4.199119 4.773209 5.746700 0.972994 3.152399 35 H 2.829164 2.244250 6.199514 3.356499 4.130039 36 H 2.454820 7.142164 10.642654 6.093897 6.854154 37 H 4.420246 8.619937 11.417844 6.630129 7.275154 38 H 6.774907 10.722387 12.778840 8.048632 8.790014 39 H 7.120350 9.737208 9.938529 5.872199 7.468941 40 H 4.915379 7.350870 8.113814 3.694177 5.616575 41 H 6.586027 4.512588 2.588242 2.256095 3.703532 42 H 8.827702 4.507116 2.584710 5.983615 6.025979 43 H 7.277510 2.555261 4.507296 5.756748 5.379093 44 H 4.107123 2.295196 6.117088 3.357882 2.080395 45 H 3.526758 3.831802 6.739164 2.716425 2.043911 46 H 4.207716 4.675073 5.557533 2.569202 5.122013 47 H 3.480695 4.404618 6.602550 3.911530 5.938933 48 H 4.616648 3.535901 4.887652 3.292831 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445103 6.412502 0.000000 9 N 9.187295 11.286090 7.630625 0.000000 10 C 1.319266 1.359559 5.729222 9.974792 0.000000 11 C 2.202693 1.318435 5.644422 11.343489 2.086656 12 C 2.429665 3.600909 3.344630 10.006648 3.469312 13 C 3.282588 4.356157 2.974259 10.028013 4.252067 14 C 4.606271 5.853761 2.479595 10.053843 5.702870 15 C 5.699466 6.843737 3.168290 10.355977 6.710110 16 C 4.722617 6.413073 1.300666 8.886851 5.981882 17 C 6.062989 8.056234 2.307917 7.753813 7.380592 18 C 5.262735 7.371947 1.381134 6.861522 6.567229 19 C 8.257914 10.411282 6.490062 1.157518 9.128544 20 C 5.646142 7.875323 2.466388 5.387254 6.872057 21 C 6.556770 8.807336 3.730868 4.830889 7.746929 22 C 7.279035 9.533152 4.876363 3.507831 8.363891 23 C 7.197595 9.411571 5.083731 2.596176 8.185864 24 C 6.375787 8.542283 4.250995 3.510536 7.358282 25 C 5.544797 7.731798 2.869671 4.834194 6.657056 26 C 3.988890 4.265090 4.440782 11.390516 4.584003 27 C 4.333683 4.299246 5.228583 11.614018 4.653598 28 C 5.404171 4.840015 6.577389 12.945492 5.479044 29 C 6.098794 5.321198 7.231383 14.002403 6.168812 30 C 5.859203 5.289528 6.687666 13.825569 6.115616 31 C 4.871769 4.781377 5.350089 12.581143 5.372556 32 H 2.098721 2.151035 6.354854 9.693593 1.080432 33 H 3.230820 2.148826 6.125850 12.279279 3.148068 34 H 3.145726 4.894212 2.016431 8.195079 4.254632 35 H 5.106458 6.114420 3.321550 10.946517 6.145305 36 H 6.938827 8.957011 3.349986 7.703600 8.245740 37 H 6.922233 9.127515 4.066650 5.637191 8.139945 38 H 8.110611 10.349065 5.836239 3.483979 9.167651 39 H 6.634308 8.688143 4.894492 3.489082 7.492605 40 H 5.128658 7.204164 2.519697 5.651248 6.210544 41 H 4.121983 4.353683 4.999508 10.842396 4.442585 42 H 7.036555 6.029470 8.306982 15.014308 6.979269 43 H 6.656180 5.978979 7.432211 14.713275 6.893945 44 H 3.259954 3.978600 4.038749 10.910560 4.128325 45 H 2.506884 4.192598 2.724890 9.139359 3.744308 46 H 5.565101 6.844479 2.972856 9.620350 6.558380 47 H 6.612046 7.847643 3.467786 10.532202 7.686545 48 H 6.028855 6.828323 4.173128 11.315531 6.889990 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332639 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823323 3.914571 2.549920 1.534528 0.000000 16 C 5.431436 2.956392 2.519685 1.506435 2.483362 17 C 7.213079 4.762420 4.813721 3.913962 4.678812 18 C 6.666185 4.352934 4.273118 3.670949 4.347263 19 C 10.383257 8.933399 8.947521 8.927208 9.260075 20 C 7.384669 5.330344 5.292964 4.938429 5.479207 21 C 8.371006 6.359994 6.527517 6.144265 6.769314 22 C 9.253994 7.440812 7.598715 7.344159 7.883437 23 C 9.254760 7.635158 7.637337 7.540663 7.923029 24 C 8.372348 6.804351 6.617721 6.603146 6.862507 25 C 7.391587 5.607073 5.360121 5.240018 5.551726 26 C 3.205165 2.505047 1.524031 2.531403 3.009773 27 C 3.568176 3.563118 2.535887 3.625759 3.681613 28 C 4.203042 4.693194 3.806573 4.771997 4.693533 29 C 4.523693 5.048762 4.346820 5.122781 5.147424 30 C 4.237496 4.365209 3.842853 4.415302 4.688996 31 C 3.584149 3.090219 2.554047 3.111838 3.649196 32 H 3.129568 4.454426 5.178354 6.606806 7.553480 33 H 1.081597 2.861584 3.525870 4.817421 5.837192 34 H 4.281832 2.622211 1.931532 2.536923 3.106734 35 H 4.895391 2.768314 2.165949 1.093334 2.160867 36 H 8.138468 5.720367 5.872016 4.950008 5.679396 37 H 8.606628 6.502851 6.806562 6.303112 7.046351 38 H 10.092311 8.299539 8.558220 8.276059 8.865649 39 H 8.626554 7.271482 6.969338 7.084827 7.205665 40 H 6.838649 5.127636 4.648707 4.614748 4.772563 41 H 3.859473 3.810867 2.736482 3.877214 3.825179 42 H 5.346912 6.093337 5.429672 6.175238 6.117887 43 H 4.902180 5.042142 4.687621 5.084948 5.405949 44 H 2.748661 1.091606 2.187454 2.818662 4.240886 45 H 3.314489 1.091668 2.179275 2.761071 4.184080 46 H 5.981086 4.192753 2.765394 2.163005 1.091741 47 H 6.787351 4.713556 3.502545 2.171211 1.092239 48 H 5.787572 4.240501 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502250 3.721980 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154520 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237272 5.764051 10.336346 6.786025 27 C 4.890335 7.259067 6.597025 10.623136 7.434019 28 C 6.140720 8.543343 7.946925 11.972651 8.815745 29 C 6.575367 8.973371 8.566076 12.990129 9.583936 30 C 5.852805 8.173546 7.947323 12.764370 9.096516 31 C 4.503734 6.807732 6.584548 11.501012 7.754052 32 H 6.771833 7.996011 7.091443 8.940661 7.186803 33 H 5.693867 7.604687 7.196166 11.288428 8.065640 34 H 2.522479 4.278923 3.262423 7.142189 3.856185 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817356 2.737931 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772837 4.023321 2.683260 4.600322 2.149140 41 H 4.929959 7.191079 6.352623 9.895160 7.004763 42 H 7.641058 10.040350 9.644635 14.016552 10.657954 43 H 6.484418 8.709547 8.627263 13.634103 9.850250 44 H 3.351608 5.078107 4.946091 9.820975 6.065574 45 H 2.564228 3.917467 3.498404 8.054287 4.423330 46 H 2.756047 4.794575 4.179191 8.561117 5.074718 47 H 2.696660 4.495615 4.398066 9.428302 5.583281 48 H 3.437404 5.712065 5.401928 10.235697 6.524955 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094187 9.062681 7.972175 6.755455 27 C 8.751709 9.673149 9.446130 8.242705 7.147606 28 C 10.133505 11.059488 10.815944 9.594844 8.519475 29 C 10.860041 11.885014 11.770823 10.608549 9.453288 30 C 10.304276 11.426030 11.472663 10.406416 9.166394 31 C 8.939916 10.082322 10.183426 9.165263 7.896519 32 H 7.977267 8.427350 8.140702 7.360312 6.849350 33 H 9.076997 10.046667 10.108088 9.211291 8.148982 34 H 5.175506 6.058441 5.889980 4.774797 3.598499 35 H 6.796186 8.068380 8.396180 7.547220 6.170878 36 H 2.926054 4.245386 5.259627 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344030 9.150908 8.790037 7.531575 6.537531 42 H 11.939721 12.955288 12.815457 11.634106 10.498750 43 H 11.007176 12.180935 12.313809 11.297208 10.025319 44 H 7.008915 8.169830 8.492938 7.736980 6.502707 45 H 5.355590 6.449342 6.740516 6.029417 4.845724 46 H 6.432136 7.417507 7.287123 6.130111 4.898570 47 H 6.784374 7.936849 8.077427 7.109348 5.797407 48 H 7.829520 8.930541 8.921490 7.809971 6.527733 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555769 5.486429 6.282381 7.062418 7.116599 33 H 3.026014 3.484119 3.852058 3.854831 3.435916 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739866 4.020296 4.968305 5.018288 4.062169 36 H 7.288112 8.332777 9.610360 10.006596 9.160151 37 H 8.325708 9.172543 10.535573 11.145387 10.466061 38 H 10.066715 10.690408 12.076606 12.870378 12.364811 39 H 8.213272 8.302452 9.607613 10.716229 10.653837 40 H 5.948210 6.225144 7.577971 8.564189 8.370334 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973917 4.898678 4.949038 4.018684 45 H 3.456499 4.470858 5.686998 6.109058 5.412055 46 H 3.350396 3.701921 4.812322 5.528510 5.299701 47 H 4.010669 4.736858 5.666154 6.000053 5.444447 48 H 2.669737 3.181402 3.947202 4.292495 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411541 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.881000 4.865394 0.000000 35 H 2.792150 7.124609 4.746487 3.537608 0.000000 36 H 7.798889 8.815368 8.533845 5.318134 5.198804 37 H 9.084054 8.440421 9.244489 5.702684 6.800875 38 H 11.008032 9.191806 10.887735 7.081064 8.937803 39 H 9.484273 7.399833 9.493932 5.053149 8.091922 40 H 7.156007 6.464161 7.559682 2.810580 5.629113 41 H 3.371465 5.128752 4.055769 3.180202 4.515089 42 H 3.388367 7.825361 4.616163 6.935453 6.025881 43 H 2.133800 7.914551 3.969326 6.558044 4.529360 44 H 2.787700 5.163009 2.714192 3.617899 2.592946 45 H 4.094693 4.590171 3.807011 2.510077 3.091215 46 H 4.293680 7.291113 6.156104 2.657909 3.062330 47 H 4.447391 8.528195 6.766040 3.933994 2.517889 48 H 3.119815 7.773029 5.643912 3.751429 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309960 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877831 10.191187 7.486490 5.567687 42 H 11.068917 12.228523 13.944786 11.703256 9.590502 43 H 9.643814 11.082721 13.086143 11.599307 9.274010 44 H 5.966008 7.004344 8.971553 8.267231 6.075387 45 H 4.824995 5.459930 7.269928 6.604361 4.538186 46 H 5.807186 6.867849 8.445877 6.358143 4.011360 47 H 5.388583 6.974379 8.872161 7.525490 5.128718 48 H 6.710517 8.108406 9.923097 8.076573 5.683626 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945761 4.491572 0.000000 45 H 4.550930 7.164020 6.059297 1.779292 0.000000 46 H 3.530797 6.493095 6.136210 4.755739 4.369449 47 H 4.902372 6.922403 6.029080 4.927151 4.844576 48 H 3.520053 5.196625 4.635345 4.446887 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217211551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000009 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 808. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3068 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2972. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000059 -0.000004279 -0.000002123 2 9 -0.000001170 -0.000001854 -0.000000519 3 9 0.000001945 0.000004371 0.000001577 4 8 0.000000708 0.000001348 0.000000441 5 7 -0.000002715 0.000001091 0.000001373 6 7 -0.000003059 0.000001901 0.000001949 7 7 -0.000004227 0.000003294 0.000002759 8 7 0.000000793 -0.000001402 -0.000000902 9 7 0.000001288 0.000001505 0.000000456 10 6 -0.000003808 0.000003178 0.000002777 11 6 -0.000003393 0.000001961 0.000001960 12 6 -0.000002068 -0.000000290 0.000000443 13 6 0.000000090 -0.000000096 -0.000000032 14 6 0.000000777 -0.000001545 -0.000001061 15 6 0.000002897 -0.000001199 -0.000001519 16 6 0.000000661 -0.000002173 -0.000001301 17 6 0.000000089 -0.000003854 -0.000001933 18 6 0.000000432 -0.000002271 -0.000001237 19 6 0.000000797 0.000001092 -0.000000137 20 6 0.000000580 -0.000001446 -0.000000956 21 6 -0.000000142 -0.000002196 -0.000000995 22 6 0.000000146 -0.000001507 -0.000000703 23 6 0.000000981 0.000000067 -0.000000172 24 6 0.000001640 0.000000865 0.000000056 25 6 0.000001490 0.000000095 -0.000000358 26 6 0.000000198 0.000000663 0.000000277 27 6 0.000000980 0.000002300 0.000000796 28 6 0.000001278 0.000002806 0.000000943 29 6 0.000000539 0.000001861 0.000000809 30 6 -0.000000236 0.000000286 0.000000154 31 6 -0.000000339 -0.000000354 -0.000000028 32 1 -0.000004072 0.000004196 0.000003342 33 1 -0.000003487 0.000001296 0.000001820 34 1 0.000000728 0.000000813 0.000000228 35 1 0.000000328 -0.000002499 -0.000001306 36 1 -0.000000277 -0.000004872 -0.000002303 37 1 -0.000000885 -0.000003414 -0.000001422 38 1 -0.000000578 -0.000002037 -0.000000883 39 1 0.000002288 0.000002135 0.000000321 40 1 0.000002041 0.000000729 -0.000000259 41 1 0.000001520 0.000003033 0.000001027 42 1 0.000000742 0.000002370 0.000000925 43 1 -0.000000718 -0.000000541 -0.000000043 44 1 -0.000002602 -0.000001302 0.000000232 45 1 -0.000002189 -0.000000892 0.000000215 46 1 0.000003444 -0.000000212 -0.000001157 47 1 0.000003515 -0.000002265 -0.000002205 48 1 0.000003111 -0.000000757 -0.000001326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004872 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000085 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= 3.23D-11 DEPred=-1.83D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.39628214D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56919 0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 -0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 0.00000 0.00000 0.00000 2.14271 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85650 -0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91876 -0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 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0.00000 0.02451 D103 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.576603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963333 7.934031 6.651649 2 9 0 -2.033489 10.791872 2.892928 3 9 0 2.330460 9.570843 -0.073256 4 8 0 1.107546 8.410838 4.416128 5 7 0 1.139967 11.152638 5.064386 6 7 0 2.168742 10.875932 5.890093 7 7 0 2.738480 12.508585 4.434588 8 7 0 -0.478881 7.355797 6.488327 9 7 0 3.706993 4.241636 12.056709 10 6 0 3.100263 11.713559 5.476437 11 6 0 1.500028 12.121429 4.200888 12 6 0 -0.086708 10.387077 5.130330 13 6 0 -0.047047 9.169785 4.171171 14 6 0 -1.327763 8.298323 4.357735 15 6 0 -1.293583 7.068900 3.440061 16 6 0 -1.457881 7.852542 5.790806 17 6 0 -2.195261 7.250170 8.027601 18 6 0 -0.874471 7.014124 7.766725 19 6 0 2.936067 4.713960 11.333914 20 6 0 0.108862 6.431819 8.698281 21 6 0 -0.140687 6.388330 10.075664 22 6 0 0.780902 5.823573 10.943002 23 6 0 1.975850 5.299529 10.436792 24 6 0 2.241251 5.346909 9.064414 25 6 0 1.310537 5.910729 8.204365 26 6 0 0.048641 9.668729 2.734310 27 6 0 1.163751 9.371505 1.952162 28 6 0 1.248254 9.869686 0.660853 29 6 0 0.260989 10.664949 0.101226 30 6 0 -0.856140 10.968310 0.872960 31 6 0 -0.940069 10.468414 2.161387 32 1 0 4.072568 11.757411 5.945515 33 1 0 0.833701 12.504673 3.439977 34 1 0 1.010903 8.011555 5.298143 35 1 0 -2.196962 8.913790 4.110606 36 1 0 -2.752080 7.042151 8.928942 37 1 0 -1.053337 6.815366 10.477755 38 1 0 0.587777 5.792875 12.009303 39 1 0 3.170453 4.940946 8.680797 40 1 0 1.505551 5.945905 7.138810 41 1 0 1.961118 8.762124 2.357495 42 1 0 0.371504 11.034077 -0.911207 43 1 0 -1.661407 11.585853 0.492823 44 1 0 -0.929934 11.037458 4.890376 45 1 0 -0.180558 10.044669 6.162652 46 1 0 -0.400331 6.477139 3.649392 47 1 0 -2.176644 6.447425 3.604253 48 1 0 -1.273955 7.375070 2.391697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812468 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668721 4.225584 4.795383 0.000000 5 N 5.451230 3.862150 5.505880 2.817580 0.000000 6 N 5.964306 5.162249 6.106631 3.061927 1.347864 7 N 7.638886 5.300520 5.396061 4.410422 2.188717 8 N 2.556078 5.210597 7.473500 2.814937 4.366267 9 N 9.345679 12.642532 13.320336 9.083933 10.160913 10 C 7.241074 5.820604 5.998576 4.000392 2.080187 11 C 6.592581 3.995525 5.046129 3.737494 1.346784 12 C 4.075146 2.993290 5.795365 2.416992 1.447469 13 C 4.023007 2.865489 4.881449 1.403242 2.477608 14 C 2.840747 2.976826 5.885200 2.438606 3.838771 15 C 3.721668 3.835015 5.633543 2.918719 5.023695 16 C 1.736110 4.167576 7.189667 2.963587 4.262293 17 C 1.717803 6.239767 9.565123 5.029754 5.927365 18 C 2.540270 6.274440 8.847242 4.135904 5.337406 19 C 8.191178 11.527696 12.412881 8.053954 9.164581 20 C 3.985440 7.569799 9.577517 4.821900 6.046032 21 C 4.698979 8.635136 10.919503 6.138320 7.032185 22 C 6.073636 9.869574 11.738872 7.028565 7.942669 23 C 6.757473 10.156304 11.350374 6.832466 7.988763 24 C 6.293038 9.274064 10.067104 5.681506 7.135793 25 C 4.977012 7.951065 9.108001 4.543401 6.112788 26 C 5.237052 2.371050 3.619214 2.352038 2.970224 27 C 6.417502 3.622820 2.345904 2.645216 3.585937 28 C 7.574554 4.074608 1.341414 4.031145 4.587897 29 C 7.795011 3.615845 2.347386 4.941260 5.063931 30 C 6.858597 2.344686 3.605919 4.790696 4.646124 31 C 5.538876 1.354749 4.061480 3.675623 3.636223 32 H 8.038704 6.894526 6.636386 4.725455 3.121263 33 H 6.754485 3.384336 4.815647 4.217505 2.135533 34 H 4.199112 4.773211 5.746698 0.972993 3.152412 35 H 2.829161 2.244250 6.199514 3.356498 4.130040 36 H 2.454821 7.142146 10.642653 6.093891 6.854118 37 H 4.420248 8.619913 11.417818 6.630103 7.275100 38 H 6.774909 10.722374 12.778819 8.048614 8.789986 39 H 7.120347 9.737237 9.938561 5.872235 7.469032 40 H 4.915374 7.350900 8.113850 3.694226 5.616669 41 H 6.586024 4.512589 2.588241 2.256093 3.703526 42 H 8.827696 4.507116 2.584710 5.983614 6.025969 43 H 7.277496 2.555260 4.507296 5.756748 5.379085 44 H 4.107073 2.295201 6.117089 3.357882 2.080394 45 H 3.526719 3.831810 6.739159 2.716424 2.043911 46 H 4.207738 4.675079 5.557548 2.569196 5.122013 47 H 3.480732 4.404622 6.602560 3.911526 5.938933 48 H 4.616668 3.535911 4.887660 3.292823 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445125 6.412526 0.000000 9 N 9.187342 11.286150 7.630623 0.000000 10 C 1.319266 1.359559 5.729248 9.974855 0.000000 11 C 2.202693 1.318435 5.644440 11.343534 2.086656 12 C 2.429666 3.600909 3.344640 10.006665 3.469313 13 C 3.282583 4.356161 2.974264 10.028020 4.252066 14 C 4.606271 5.853763 2.479593 10.053839 5.702871 15 C 5.699460 6.843741 3.168276 10.355954 6.710109 16 C 4.722620 6.413074 1.300666 8.886850 5.981886 17 C 6.062971 8.056208 2.307918 7.753811 7.380573 18 C 5.262742 7.371951 1.381134 6.861521 6.567238 19 C 8.257959 10.411337 6.490061 1.157518 9.128603 20 C 5.646163 7.875344 2.466388 5.387253 6.872083 21 C 6.556755 8.807319 3.730865 4.830888 7.746916 22 C 7.279033 9.533150 4.876360 3.507831 8.363893 23 C 7.197635 9.411617 5.083730 2.596175 8.185915 24 C 6.375866 8.542372 4.250996 3.510535 7.358377 25 C 5.544873 7.731879 2.869673 4.834194 6.657142 26 C 3.988876 4.265087 4.440786 11.390522 4.583992 27 C 4.333660 4.299243 5.228586 11.614022 4.653580 28 C 5.404145 4.840005 6.577392 12.945496 5.479019 29 C 6.098771 5.321183 7.231386 14.002408 6.168788 30 C 5.859187 5.289512 6.687670 13.825576 6.115596 31 C 4.871758 4.781367 5.350093 12.581151 5.372543 32 H 2.098721 2.151035 6.354883 9.693668 1.080432 33 H 3.230820 2.148826 6.125866 12.279318 3.148068 34 H 3.145735 4.894234 2.016436 8.195085 4.254649 35 H 5.106461 6.114418 3.321551 10.946518 6.145306 36 H 6.938801 8.956973 3.349986 7.703599 8.245711 37 H 6.922184 9.127458 4.066644 5.637191 8.139893 38 H 8.110588 10.349038 5.836236 3.483978 9.167629 39 H 6.634419 8.688271 4.894494 3.489081 7.492739 40 H 5.128770 7.204284 2.519701 5.651248 6.210670 41 H 4.121958 4.353686 4.999512 10.842400 4.442568 42 H 7.036531 6.029452 8.306985 15.014313 6.979242 43 H 6.656167 5.978960 7.432215 14.713283 6.893926 44 H 3.259957 3.978596 4.038753 10.910574 4.128325 45 H 2.506890 4.192597 2.724902 9.139373 3.744312 46 H 5.565093 6.844488 2.972837 9.620320 6.558379 47 H 6.612043 7.847647 3.467769 10.532175 7.686545 48 H 6.028845 6.828325 4.173115 11.315507 6.889984 11 12 13 14 15 11 C 0.000000 12 C 2.527760 0.000000 13 C 3.332646 1.550278 0.000000 14 C 4.757850 2.549512 1.560284 0.000000 15 C 5.823330 3.914570 2.549920 1.534527 0.000000 16 C 5.431433 2.956385 2.519683 1.506435 2.483362 17 C 7.213048 4.762390 4.813710 3.913962 4.678825 18 C 6.666183 4.352925 4.273115 3.670948 4.347260 19 C 10.383298 8.933414 8.947527 8.927205 9.260054 20 C 7.384683 5.330345 5.292966 4.938428 5.479196 21 C 8.370983 6.359970 6.527503 6.144261 6.769310 22 C 9.253985 7.440798 7.598706 7.344155 7.883428 23 C 9.254795 7.635170 7.637342 7.540661 7.923011 24 C 8.372420 6.804388 6.617742 6.603146 6.862480 25 C 7.391653 5.607110 5.360143 5.240019 5.551701 26 C 3.205170 2.505046 1.524031 2.531404 3.009778 27 C 3.568184 3.563115 2.535887 3.625761 3.681620 28 C 4.203045 4.693192 3.806573 4.772000 4.693542 29 C 4.523691 5.048761 4.346820 5.122783 5.147434 30 C 4.237490 4.365210 3.842853 4.415304 4.689005 31 C 3.584145 3.090221 2.554047 3.111840 3.649203 32 H 3.129568 4.454427 5.178352 6.606807 7.553476 33 H 1.081597 2.861583 3.525881 4.817425 5.837205 34 H 4.281854 2.622216 1.931533 2.536920 3.106722 35 H 4.895389 2.768317 2.165949 1.093334 2.160867 36 H 8.138426 5.720331 5.872003 4.950009 5.679414 37 H 8.606569 6.502802 6.806535 6.303104 7.046355 38 H 10.092281 8.299511 8.558203 8.276053 8.865644 39 H 8.626659 7.271538 6.969370 7.084829 7.205631 40 H 6.838752 5.127699 4.648747 4.614751 4.772527 41 H 3.859487 3.810864 2.736482 3.877217 3.825185 42 H 5.346908 6.093336 5.429672 6.175241 6.117898 43 H 4.902169 5.042144 4.687621 5.084950 5.405957 44 H 2.748655 1.091606 2.187453 2.818658 4.240885 45 H 3.314486 1.091668 2.179276 2.761074 4.184080 46 H 5.981097 4.192750 2.765394 2.163005 1.091741 47 H 6.787357 4.713555 3.502545 2.171211 1.092239 48 H 5.787580 4.240502 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595350 2.535447 1.474388 4.229739 0.000000 21 C 4.715816 3.026318 2.502250 3.721979 1.400482 22 C 5.972771 4.403668 3.774442 2.455359 2.420821 23 C 6.316135 5.196861 4.265375 1.438658 2.791083 24 C 5.538797 4.937613 3.764482 2.456426 2.420365 25 C 4.154521 3.757123 2.486618 3.724068 1.399826 26 C 3.861388 6.237264 5.764049 10.336352 6.786027 27 C 4.890336 7.259063 6.597025 10.623141 7.434021 28 C 6.140721 8.543339 7.946925 11.972655 8.815747 29 C 6.575368 8.973366 8.566076 12.990134 9.583938 30 C 5.852804 8.173537 7.947321 12.764376 9.096517 31 C 4.503732 6.807722 6.584545 11.501019 7.754053 32 H 6.771839 7.995998 7.091457 8.940732 7.186836 33 H 5.693862 7.604651 7.196160 11.288463 8.065649 34 H 2.522478 4.278918 3.262423 7.142194 3.856188 35 H 2.120274 4.255642 4.327230 9.806261 5.702961 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817352 2.737937 2.724185 4.589582 2.159709 38 H 6.862699 5.071780 4.650708 2.671082 3.405947 39 H 6.184733 5.877931 4.636271 2.673105 3.405342 40 H 3.772839 4.023316 2.683258 4.600322 2.149140 41 H 4.929961 7.191078 6.352624 9.895163 7.004765 42 H 7.641060 10.040345 9.644635 14.016557 10.657955 43 H 6.484417 8.709537 8.627260 13.634110 9.850251 44 H 3.351596 5.078069 4.946077 9.820987 6.065570 45 H 2.564224 3.917434 3.498395 8.054301 4.423331 46 H 2.756047 4.794587 4.179185 8.561089 5.074703 47 H 2.696662 4.495637 4.398065 9.428276 5.583270 48 H 3.437404 5.712077 5.401925 10.235675 6.524944 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407411 1.399560 0.000000 24 C 2.789411 2.426709 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043155 9.094177 9.062686 7.972194 6.755475 27 C 8.751696 9.673138 9.446134 8.242724 7.147626 28 C 10.133492 11.059477 10.815947 9.594863 8.519495 29 C 10.860028 11.885004 11.770828 10.608568 9.453307 30 C 10.304264 11.426022 11.472669 10.406435 9.166412 31 C 8.939904 10.082314 10.183432 9.165282 7.896538 32 H 7.977260 8.427358 8.140763 7.360420 6.849446 33 H 9.076972 10.046655 10.108116 9.211355 8.149041 34 H 5.175493 6.058433 5.889985 4.774819 3.598525 35 H 6.796185 8.068380 8.396182 7.547223 6.170882 36 H 2.926059 4.245389 5.259625 5.274992 4.279017 37 H 1.084881 2.136479 3.387537 3.874042 3.402142 38 H 2.150392 1.084083 2.154745 3.406645 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150989 40 H 3.395725 3.874526 3.393474 2.146625 1.083824 41 H 8.344017 9.150897 8.790041 7.531595 6.537552 42 H 11.939709 12.955278 12.815461 11.634124 10.498768 43 H 11.007165 12.180927 12.313814 11.297227 10.025336 44 H 7.008888 8.169813 8.492946 7.737012 6.502737 45 H 5.355564 6.449326 6.740528 6.029454 4.845762 46 H 6.432128 7.417493 7.287098 6.130076 4.898537 47 H 6.784377 7.936845 8.077404 7.109310 5.797370 48 H 7.829514 8.930531 8.921471 7.809946 6.527710 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403888 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720080 2.392787 1.384552 32 H 5.555755 5.486404 6.282349 7.062387 7.116576 33 H 3.026031 3.484146 3.852083 3.854846 3.435921 34 H 3.200845 3.615026 5.001344 5.883095 5.640079 35 H 2.739864 4.020295 4.968305 5.018287 4.062168 36 H 7.288101 8.332772 9.610355 10.006589 9.160140 37 H 8.325682 9.172517 10.535547 11.145361 10.466036 38 H 10.066698 10.690389 12.076586 12.870360 12.364795 39 H 8.213304 8.302484 9.607644 10.716260 10.653867 40 H 5.948246 6.225182 7.578007 8.564222 8.370366 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734895 3.973918 4.898680 4.949042 4.018689 45 H 3.456500 4.470855 5.686995 6.109058 5.412058 46 H 3.350403 3.701932 4.812336 5.528524 5.299712 47 H 4.010672 4.736864 5.666163 6.000063 5.444455 48 H 2.669741 3.181407 3.947210 4.292507 3.923329 31 32 33 34 35 31 C 0.000000 32 H 6.411526 0.000000 33 H 2.987876 4.162497 0.000000 34 H 4.436404 4.881016 4.865417 0.000000 35 H 2.792148 7.124610 4.746483 3.537607 0.000000 36 H 7.798876 8.815346 8.533798 5.318128 5.198803 37 H 9.084028 8.440373 9.244427 5.702661 6.800871 38 H 11.008016 9.191788 10.887702 7.081048 8.937801 39 H 9.484303 7.399985 9.494028 5.053183 8.091927 40 H 7.156039 6.464297 7.559775 2.810631 5.629118 41 H 3.371465 5.128728 4.055800 3.180200 4.515089 42 H 3.388367 7.825326 4.616177 6.935452 6.025881 43 H 2.133800 7.914528 3.969321 6.558044 4.529359 44 H 2.787704 5.163010 2.714182 3.617901 2.592945 45 H 4.094697 4.590175 3.807007 2.510080 3.091224 46 H 4.293688 7.291109 6.156123 2.657893 3.062331 47 H 4.447396 8.528194 6.766048 3.933983 2.517888 48 H 3.119825 7.773020 5.643929 3.751415 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309974 0.000000 38 H 4.712107 2.466653 0.000000 39 H 6.289120 4.958116 4.298250 0.000000 40 H 4.746973 4.295628 4.958571 2.481847 0.000000 41 H 8.267796 8.877805 10.191167 7.486524 5.567729 42 H 11.068911 12.228497 13.944768 11.703286 9.590534 43 H 9.643801 11.082696 13.086127 11.599336 9.274039 44 H 5.965962 7.004291 8.971522 8.267281 6.075439 45 H 4.824956 5.459877 7.269897 6.604416 4.538250 46 H 5.807203 6.867849 8.445867 6.358099 4.011314 47 H 5.388612 6.974398 8.872165 7.525439 5.128663 48 H 6.710534 8.108407 9.923090 8.076540 5.683595 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957130 2.531498 0.000000 44 H 4.466634 5.945765 4.491577 0.000000 45 H 4.550924 7.164020 6.059301 1.779293 0.000000 46 H 3.530807 6.493110 6.136220 4.755736 4.369444 47 H 4.902378 6.922413 6.029088 4.927149 4.844577 48 H 3.520055 5.196638 4.635358 4.446891 4.747881 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367503 0.0722975 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217742836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000003 0.000014 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3587 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2756. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1395 624. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000238 -0.000004207 -0.000002012 2 9 -0.000001147 -0.000001915 -0.000000421 3 9 0.000001810 0.000004351 0.000001651 4 8 0.000000767 0.000001461 0.000000568 5 7 -0.000002644 0.000000839 0.000001742 6 7 -0.000003270 0.000002143 0.000002071 7 7 -0.000004183 0.000003594 0.000002895 8 7 0.000000953 -0.000001260 -0.000000901 9 7 0.000001286 0.000001474 0.000000475 10 6 -0.000003977 0.000002896 0.000002511 11 6 -0.000002938 0.000001881 0.000001598 12 6 -0.000002047 0.000000012 0.000000508 13 6 0.000000361 -0.000000422 -0.000000076 14 6 0.000000540 -0.000001553 -0.000001121 15 6 0.000002889 -0.000001270 -0.000001658 16 6 0.000000799 -0.000002200 -0.000001213 17 6 0.000000053 -0.000003985 -0.000002014 18 6 0.000000391 -0.000002160 -0.000001307 19 6 0.000001128 0.000000955 0.000000137 20 6 0.000000525 -0.000001418 -0.000000953 21 6 -0.000000216 -0.000002198 -0.000000851 22 6 -0.000000379 -0.000001345 -0.000000578 23 6 0.000000981 0.000000059 -0.000000265 24 6 0.000001809 0.000000934 -0.000000339 25 6 0.000001548 0.000000133 -0.000000463 26 6 0.000000110 0.000000740 0.000000317 27 6 0.000000900 0.000002339 0.000000820 28 6 0.000001602 0.000002778 0.000000716 29 6 0.000000375 0.000001853 0.000000921 30 6 -0.000000270 0.000000339 0.000000111 31 6 -0.000000291 -0.000000330 -0.000000059 32 1 -0.000004138 0.000004197 0.000003336 33 1 -0.000003589 0.000001295 0.000001739 34 1 0.000000734 0.000000801 0.000000268 35 1 0.000000306 -0.000002504 -0.000001281 36 1 -0.000000297 -0.000004916 -0.000002352 37 1 -0.000000872 -0.000003528 -0.000001433 38 1 -0.000000620 -0.000002117 -0.000000816 39 1 0.000002395 0.000002161 0.000000300 40 1 0.000002091 0.000000760 -0.000000224 41 1 0.000001526 0.000002992 0.000001027 42 1 0.000000755 0.000002370 0.000000881 43 1 -0.000000697 -0.000000535 -0.000000039 44 1 -0.000002649 -0.000001320 0.000000284 45 1 -0.000002220 -0.000000990 0.000000148 46 1 0.000003419 -0.000000222 -0.000001123 47 1 0.000003536 -0.000002225 -0.000002207 48 1 0.000003093 -0.000000737 -0.000001316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004916 RMS 0.000001857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000103 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= -5.09D-11 DEPred=-3.58D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.44565313D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616923D-03 Quartic linear search produced a step of -0.17161. Iteration 1 RMS(Cart)= 0.00001174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 -0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56919 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 -0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 -0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 -0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 -0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04530 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 -0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 -0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 -0.00000 -0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14271 -0.00000 -0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85650 0.00000 -0.00000 -0.00000 -0.00000 1.85650 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91876 -0.00000 -0.00000 -0.00000 -0.00000 1.91876 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 -0.00000 -0.00000 -0.00000 1.91530 A22 1.93095 0.00000 0.00000 0.00000 0.00000 1.93095 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 -0.00000 0.00000 0.00000 1.92153 A25 1.90483 -0.00000 -0.00000 0.00000 0.00000 1.90483 A26 1.92530 -0.00000 -0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 0.00000 -0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 -0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 -0.00000 -0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 -0.00000 0.00000 0.00000 1.88908 A33 1.91540 0.00000 -0.00000 0.00000 0.00000 1.91540 A34 1.92619 -0.00000 -0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 -0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 -0.00000 0.00000 0.00000 1.89472 A39 1.98745 0.00000 -0.00000 0.00000 0.00000 1.98745 A40 2.13259 -0.00000 -0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 -0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 -0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 0.00000 -0.00000 0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 -0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 -0.00000 -0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 0.00000 -0.00000 0.00000 2.09050 A50 2.08108 0.00000 -0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 0.00000 0.00000 2.10562 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 -0.00000 -0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 -0.00000 -0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 -0.00000 0.00000 0.00000 2.09061 A58 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 0.00000 -0.00000 0.00000 -0.00000 2.09930 A60 2.08849 -0.00000 -0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 -0.00000 -0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 -0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 0.00000 -0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 -0.00000 -0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 -0.00000 -0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 -0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 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-0.00000 3.08010 D10 -0.00969 -0.00000 -0.00000 -0.00000 -0.00000 -0.00969 D11 3.13774 0.00000 0.00000 0.00000 0.00000 3.13775 D12 -3.07408 -0.00000 0.00000 -0.00000 -0.00000 -3.07408 D13 0.07335 0.00000 0.00000 0.00000 0.00000 0.07335 D14 -1.58554 -0.00000 -0.00000 -0.00000 -0.00001 -1.58554 D15 2.55990 -0.00000 -0.00000 -0.00000 -0.00001 2.55990 D16 0.50552 -0.00000 -0.00000 -0.00001 -0.00001 0.50551 D17 1.47150 -0.00000 -0.00000 -0.00001 -0.00001 1.47149 D18 -0.66624 -0.00000 -0.00000 -0.00001 -0.00001 -0.66625 D19 -2.72063 -0.00000 -0.00000 -0.00001 -0.00001 -2.72064 D20 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00359 D21 3.13136 -0.00000 -0.00000 -0.00000 -0.00000 3.13136 D22 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13679 -0.00000 -0.00000 -0.00000 -0.00000 -3.13679 D24 0.00687 0.00000 0.00000 0.00000 0.00000 0.00687 D25 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D26 -0.00592 0.00000 0.00000 0.00000 0.00000 -0.00592 D27 -3.12793 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00387 D101 -3.10763 -0.00000 -0.00000 -0.00000 -0.00000 -3.10764 D102 0.02451 0.00000 -0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 -0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10529 D107 -3.12983 -0.00000 -0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 0.00000 -0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 -0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 -0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 0.00000 -0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13848 D117 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 -0.00000 0.00000 -3.13904 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 0.000012 0.000004 NO Predicted change in Energy=-1.134703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963328 7.934049 6.651655 2 9 0 -2.033488 10.791873 2.892929 3 9 0 2.330452 9.570832 -0.073263 4 8 0 1.107551 8.410849 4.416133 5 7 0 1.139966 11.152649 5.064381 6 7 0 2.168738 10.875951 5.890095 7 7 0 2.738481 12.508592 4.434578 8 7 0 -0.478878 7.355801 6.488331 9 7 0 3.706984 4.241611 12.056706 10 6 0 3.100260 11.713574 5.476434 11 6 0 1.500030 12.121432 4.200875 12 6 0 -0.086708 10.387087 5.130328 13 6 0 -0.047043 9.169791 4.171172 14 6 0 -1.327758 8.298327 4.357738 15 6 0 -1.293572 7.068899 3.440070 16 6 0 -1.457876 7.852550 5.790811 17 6 0 -2.195258 7.250180 8.027605 18 6 0 -0.874469 7.014129 7.766728 19 6 0 2.936060 4.713940 11.333913 20 6 0 0.108862 6.431818 8.698283 21 6 0 -0.140693 6.388315 10.075665 22 6 0 0.780894 5.823552 10.943002 23 6 0 1.975845 5.299516 10.436792 24 6 0 2.241252 5.346910 9.064415 25 6 0 1.310540 5.910735 8.204367 26 6 0 0.048642 9.668731 2.734310 27 6 0 1.163750 9.371503 1.952160 28 6 0 1.248249 9.869678 0.660848 29 6 0 0.260983 10.664939 0.101222 30 6 0 -0.856144 10.968303 0.872957 31 6 0 -0.940070 10.468413 2.161386 32 1 0 4.072563 11.757431 5.945516 33 1 0 0.833705 12.504668 3.439959 34 1 0 1.010906 8.011563 5.298146 35 1 0 -2.196959 8.913789 4.110605 36 1 0 -2.752078 7.042163 8.928946 37 1 0 -1.053346 6.815344 10.477756 38 1 0 0.587763 5.792842 12.009301 39 1 0 3.170458 4.940953 8.680798 40 1 0 1.505559 5.945921 7.138814 41 1 0 1.961118 8.762123 2.357493 42 1 0 0.371493 11.034062 -0.911214 43 1 0 -1.661413 11.585845 0.492820 44 1 0 -0.929936 11.037465 4.890373 45 1 0 -0.180556 10.044680 6.162651 46 1 0 -0.400322 6.477140 3.649409 47 1 0 -2.176634 6.447425 3.604260 48 1 0 -1.273938 7.375065 2.391705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812461 0.000000 3 F 8.713649 5.416014 0.000000 4 O 4.668721 4.225584 4.795386 0.000000 5 N 5.451225 3.862147 5.505887 2.817578 0.000000 6 N 5.964299 5.162245 6.106646 3.061929 1.347864 7 N 7.638881 5.300518 5.396068 4.410416 2.188717 8 N 2.556078 5.210597 7.473501 2.814940 4.366274 9 N 9.345680 12.642538 13.320344 9.083939 10.160937 10 C 7.241067 5.820602 5.998590 4.000390 2.080187 11 C 6.592576 3.995523 5.046129 3.737486 1.346784 12 C 4.075140 2.993286 5.795369 2.416991 1.447469 13 C 4.023005 2.865487 4.881450 1.403242 2.477608 14 C 2.840747 2.976826 5.885197 2.438607 3.838771 15 C 3.721672 3.835019 5.633536 2.918719 5.023695 16 C 1.736110 4.167573 7.189665 2.963588 4.262293 17 C 1.717803 6.239765 9.565122 5.029755 5.927368 18 C 2.540270 6.274440 8.847243 4.135906 5.337413 19 C 8.191179 11.527701 12.412889 8.053959 9.164603 20 C 3.985440 7.569800 9.577520 4.821903 6.046046 21 C 4.698979 8.635143 10.919511 6.138327 7.032207 22 C 6.073635 9.869581 11.738881 7.028572 7.942694 23 C 6.757474 10.156308 11.350380 6.832470 7.988783 24 C 6.293039 9.274064 10.067106 5.681507 7.135805 25 C 4.977013 7.951063 9.108001 4.543401 6.112796 26 C 5.237049 2.371049 3.619214 2.352039 2.970225 27 C 6.417499 3.622820 2.345904 2.645219 3.585941 28 C 7.574550 4.074608 1.341414 4.031147 4.587902 29 C 7.795006 3.615845 2.347386 4.941261 5.063934 30 C 6.858591 2.344686 3.605920 4.790697 4.646125 31 C 5.538871 1.354749 4.061480 3.675623 3.636222 32 H 8.038697 6.894523 6.636404 4.725454 3.121263 33 H 6.754481 3.384333 4.815639 4.217495 2.135533 34 H 4.199110 4.773209 5.746700 0.972994 3.152416 35 H 2.829160 2.244249 6.199509 3.356499 4.130042 36 H 2.454820 7.142143 10.642652 6.093892 6.854121 37 H 4.420247 8.619923 11.417829 6.630112 7.275127 38 H 6.774908 10.722383 12.778831 8.048623 8.790015 39 H 7.120349 9.737235 9.938560 5.872233 7.469038 40 H 4.915376 7.350894 8.113845 3.694221 5.616667 41 H 6.586023 4.512588 2.588241 2.256096 3.703532 42 H 8.827690 4.507116 2.584710 5.983616 6.025973 43 H 7.277489 2.555260 4.507296 5.756749 5.379086 44 H 4.107065 2.295196 6.117093 3.357882 2.080395 45 H 3.526714 3.831806 6.739162 2.716422 2.043911 46 H 4.207739 4.675085 5.557548 2.569198 5.122014 47 H 3.480741 4.404623 6.602550 3.911527 5.938933 48 H 4.616674 3.535919 4.887647 3.292818 5.219222 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445133 6.412531 0.000000 9 N 9.187370 11.286178 7.630624 0.000000 10 C 1.319266 1.359559 5.729254 9.974885 0.000000 11 C 2.202693 1.318435 5.644446 11.343558 2.086656 12 C 2.429665 3.600909 3.344647 10.006682 3.469312 13 C 3.282585 4.356159 2.974267 10.028027 4.252065 14 C 4.606273 5.853763 2.479593 10.053839 5.702871 15 C 5.699461 6.843738 3.168270 10.355942 6.710107 16 C 4.722620 6.413073 1.300666 8.886850 5.981885 17 C 6.062972 8.056211 2.307917 7.753812 7.380575 18 C 5.262749 7.371958 1.381134 6.861521 6.567245 19 C 8.257985 10.411362 6.490061 1.157518 9.128631 20 C 5.646178 7.875358 2.466388 5.387253 6.872098 21 C 6.556779 8.807344 3.730866 4.830889 7.746941 22 C 7.279060 9.533179 4.876361 3.507831 8.363922 23 C 7.197658 9.411640 5.083730 2.596176 8.185939 24 C 6.375881 8.542384 4.250995 3.510536 7.358391 25 C 5.544883 7.731885 2.869671 4.834194 6.657151 26 C 3.988880 4.265086 4.440788 11.390530 4.583994 27 C 4.333670 4.299245 5.228588 11.614030 4.653587 28 C 5.404156 4.840010 6.577393 12.945505 5.479029 29 C 6.098779 5.321187 7.231387 14.002417 6.168796 30 C 5.859191 5.289515 6.687670 13.825584 6.115600 31 C 4.871759 4.781366 5.350094 12.581158 5.372544 32 H 2.098721 2.151035 6.354889 9.693701 1.080432 33 H 3.230820 2.148826 6.125870 12.279340 3.148068 34 H 3.145742 4.894235 2.016437 8.195090 4.254653 35 H 5.106463 6.114420 3.321552 10.946520 6.145308 36 H 6.938802 8.956977 3.349986 7.703600 8.245713 37 H 6.922210 9.127488 4.066647 5.637191 8.139922 38 H 8.110620 10.349073 5.836238 3.483979 9.167664 39 H 6.634430 8.688277 4.894492 3.489082 7.492748 40 H 5.128772 7.204279 2.519698 5.651248 6.210668 41 H 4.121971 4.353688 4.999514 10.842407 4.442577 42 H 7.036540 6.029458 8.306985 15.014321 6.979251 43 H 6.656169 5.978962 7.432215 14.713291 6.893929 44 H 3.259956 3.978599 4.038758 10.910590 4.128326 45 H 2.506886 4.192597 2.724910 9.139391 3.744310 46 H 5.565095 6.844486 2.972827 9.620301 6.558379 47 H 6.612045 7.847645 3.467765 10.532161 7.686545 48 H 6.028844 6.828319 4.173109 11.315492 6.889980 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332642 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823326 3.914570 2.549920 1.534528 0.000000 16 C 5.431432 2.956385 2.519683 1.506435 2.483362 17 C 7.213052 4.762392 4.813711 3.913962 4.678823 18 C 6.666191 4.352932 4.273118 3.670947 4.347254 19 C 10.383320 8.933431 8.947534 8.927205 9.260041 20 C 7.384696 5.330356 5.292970 4.938427 5.479188 21 C 8.371007 6.359988 6.527512 6.144262 6.769302 22 C 9.254011 7.440817 7.598715 7.344156 7.883418 23 C 9.254814 7.635185 7.637348 7.540660 7.922999 24 C 8.372429 6.804397 6.617744 6.603143 6.862469 25 C 7.391658 5.607115 5.360144 5.240016 5.551691 26 C 3.205166 2.505047 1.524031 2.531403 3.009777 27 C 3.568181 3.563118 2.535887 3.625758 3.681615 28 C 4.203044 4.693195 3.806573 4.771997 4.693537 29 C 4.523690 5.048763 4.346820 5.122780 5.147431 30 C 4.237488 4.365210 3.842853 4.415302 4.689005 31 C 3.584142 3.090219 2.554047 3.111838 3.649204 32 H 3.129568 4.454426 5.178352 6.606808 7.553476 33 H 1.081597 2.861584 3.525876 4.817422 5.837199 34 H 4.281853 2.622218 1.931533 2.536917 3.106715 35 H 4.895390 2.768320 2.165950 1.093334 2.160867 36 H 8.138430 5.720333 5.872003 4.950008 5.679411 37 H 8.606598 6.502824 6.806546 6.303108 7.046348 38 H 10.092313 8.299534 8.558214 8.276055 8.865634 39 H 8.626663 7.271543 6.969369 7.084825 7.205619 40 H 6.838746 5.127697 4.648743 4.614746 4.772517 41 H 3.859484 3.810867 2.736483 3.877214 3.825178 42 H 5.346908 6.093337 5.429672 6.175238 6.117895 43 H 4.902168 5.042143 4.687620 5.084948 5.405959 44 H 2.748659 1.091606 2.187454 2.818659 4.240887 45 H 3.314488 1.091668 2.179275 2.761074 4.184079 46 H 5.981094 4.192751 2.765396 2.163005 1.091741 47 H 6.787353 4.713555 3.502545 2.171211 1.092239 48 H 5.787573 4.240501 2.809416 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224312 1.366844 0.000000 19 C 7.738445 6.610190 5.704016 0.000000 20 C 3.595350 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026317 2.502251 3.721980 1.400482 22 C 5.972771 4.403667 3.774442 2.455360 2.420821 23 C 6.316135 5.196862 4.265375 1.438659 2.791083 24 C 5.538797 4.937614 3.764482 2.456426 2.420365 25 C 4.154519 3.757124 2.486618 3.724069 1.399826 26 C 3.861387 6.237264 5.764051 10.336358 6.786030 27 C 4.890336 7.259062 6.597026 10.623148 7.434024 28 C 6.140720 8.543338 7.946926 11.972662 8.815750 29 C 6.575365 8.973364 8.566076 12.990141 9.583941 30 C 5.852801 8.173534 7.947321 12.764383 9.096519 31 C 4.503730 6.807720 6.584546 11.501025 7.754056 32 H 6.771838 7.995999 7.091464 8.940762 7.186850 33 H 5.693861 7.604655 7.196167 11.288483 8.065661 34 H 2.522476 4.278918 3.262424 7.142199 3.856191 35 H 2.120274 4.255642 4.327231 9.806263 5.702962 36 H 3.489925 1.079692 2.208382 6.599954 2.934399 37 H 4.817354 2.737934 2.724185 4.589582 2.159709 38 H 6.862701 5.071779 4.650708 2.671082 3.405947 39 H 6.184731 5.877933 4.636271 2.673106 3.405342 40 H 3.772837 4.023318 2.683259 4.600322 2.149140 41 H 4.929961 7.191078 6.352626 9.895170 7.004769 42 H 7.641057 10.040342 9.644635 14.016564 10.657958 43 H 6.484414 8.709534 8.627260 13.634117 9.850254 44 H 3.351595 5.078070 4.946082 9.821002 6.065580 45 H 2.564224 3.917437 3.498403 8.054318 4.423343 46 H 2.756044 4.794580 4.179174 8.561070 5.074688 47 H 2.696663 4.495637 4.398060 9.428263 5.583262 48 H 3.437404 5.712075 5.401919 10.235661 6.524935 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043163 9.094186 9.062691 7.972196 6.755475 27 C 8.751704 9.673147 9.446140 8.242726 7.147626 28 C 10.133500 11.059486 10.815953 9.594864 8.519495 29 C 10.860036 11.885013 11.770834 10.608569 9.453306 30 C 10.304271 11.426030 11.472674 10.406436 9.166411 31 C 8.939911 10.082322 10.183437 9.165283 7.896537 32 H 7.977285 8.427389 8.140789 7.360435 6.849455 33 H 9.076994 10.046679 10.108134 9.211362 8.149044 34 H 5.175500 6.058440 5.889990 4.774820 3.598525 35 H 6.796189 8.068384 8.396184 7.547223 6.170881 36 H 2.926057 4.245388 5.259626 5.274995 4.279019 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393474 2.146624 1.083824 41 H 8.344025 9.150906 8.790047 7.531597 6.537553 42 H 11.939716 12.955287 12.815467 11.634125 10.498767 43 H 11.007172 12.180936 12.313820 11.297227 10.025335 44 H 7.008905 8.169831 8.492960 7.737019 6.502741 45 H 5.355584 6.449346 6.740544 6.029464 4.845769 46 H 6.432112 7.417476 7.287080 6.130059 4.898521 47 H 6.784367 7.936833 8.077393 7.109300 5.797362 48 H 7.829506 8.930521 8.921458 7.809932 6.527697 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720080 2.392786 1.384552 32 H 5.555759 5.486414 6.282362 7.062398 7.116582 33 H 3.026022 3.484135 3.852074 3.854839 3.435914 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739863 4.020292 4.968300 5.018282 4.062164 36 H 7.288101 8.332771 9.610354 10.006586 9.160137 37 H 8.325693 9.172527 10.535558 11.145372 10.466047 38 H 10.066709 10.690401 12.076598 12.870372 12.364806 39 H 8.213302 8.302483 9.607643 10.716258 10.653866 40 H 5.948241 6.225177 7.578002 8.564217 8.370360 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734896 3.973921 4.898683 4.949044 4.018689 45 H 3.456500 4.470856 5.686997 6.109059 5.412057 46 H 3.350407 3.701934 4.812338 5.528527 5.299718 47 H 4.010670 4.736858 5.666155 6.000056 5.444451 48 H 2.669738 3.181397 3.947201 4.292501 3.923329 31 32 33 34 35 31 C 0.000000 32 H 6.411528 0.000000 33 H 2.987869 4.162497 0.000000 34 H 4.436404 4.881020 4.865414 0.000000 35 H 2.792146 7.124612 4.746483 3.537606 0.000000 36 H 7.798874 8.815346 8.533803 5.318128 5.198803 37 H 9.084039 8.440401 9.244456 5.702669 6.800878 38 H 11.008027 9.191825 10.887733 7.081057 8.937806 39 H 9.484302 7.399996 9.494030 5.053182 8.091925 40 H 7.156034 6.464295 7.559767 2.810626 5.629114 41 H 3.371465 5.128740 4.055790 3.180202 4.515086 42 H 3.388367 7.825339 4.616170 6.935453 6.025875 43 H 2.133800 7.914532 3.969318 6.558044 4.529355 44 H 2.787704 5.163010 2.714189 3.617903 2.592948 45 H 4.094695 4.590173 3.807009 2.510082 3.091227 46 H 4.293693 7.291110 6.156118 2.657885 3.062331 47 H 4.447395 8.528195 6.766042 3.933979 2.517886 48 H 3.119827 7.773016 5.643920 3.751406 2.484806 36 37 38 39 40 36 H 0.000000 37 H 2.309967 0.000000 38 H 4.712104 2.466653 0.000000 39 H 6.289124 4.958116 4.298251 0.000000 40 H 4.746977 4.295629 4.958571 2.481847 0.000000 41 H 8.267797 8.877816 10.191179 7.486523 5.567724 42 H 11.068908 12.228508 13.944779 11.703285 9.590529 43 H 9.643797 11.082707 13.086138 11.599334 9.274033 44 H 5.965963 7.004312 8.971544 8.267285 6.075437 45 H 4.824959 5.459900 7.269921 6.604422 4.538249 46 H 5.807196 6.867835 8.445850 6.358083 4.011300 47 H 5.388612 6.974389 8.872152 7.525429 5.128657 48 H 6.710532 8.108402 9.923080 8.076524 5.683582 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466638 5.945767 4.491576 0.000000 45 H 4.550927 7.164021 6.059300 1.779292 0.000000 46 H 3.530806 6.493113 6.136226 4.755738 4.369442 47 H 4.902371 6.922405 6.029085 4.927150 4.844578 48 H 3.520041 5.196632 4.635361 4.446893 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367505 0.0722974 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1213669863 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000031 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 4.14D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2391 72. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000118 -0.000004479 -0.000002181 2 9 -0.000001163 -0.000001868 -0.000000518 3 9 0.000001920 0.000004370 0.000001587 4 8 0.000000703 0.000001290 0.000000480 5 7 -0.000002685 0.000001105 0.000001315 6 7 -0.000003081 0.000001886 0.000002065 7 7 -0.000004324 0.000003202 0.000002655 8 7 0.000000811 -0.000001268 -0.000000949 9 7 0.000001293 0.000001526 0.000000461 10 6 -0.000003818 0.000003222 0.000002806 11 6 -0.000003283 0.000002083 0.000001937 12 6 -0.000002122 -0.000000293 0.000000435 13 6 0.000000100 -0.000000104 -0.000000053 14 6 0.000000748 -0.000001557 -0.000001038 15 6 0.000002831 -0.000001223 -0.000001554 16 6 0.000000687 -0.000002126 -0.000001339 17 6 0.000000121 -0.000003802 -0.000001921 18 6 0.000000411 -0.000002339 -0.000001134 19 6 0.000001081 0.000000908 0.000000135 20 6 0.000000569 -0.000001431 -0.000000963 21 6 -0.000000204 -0.000002249 -0.000001082 22 6 -0.000000130 -0.000001378 -0.000000607 23 6 0.000000902 0.000000126 -0.000000298 24 6 0.000001693 0.000000890 -0.000000208 25 6 0.000001443 0.000000212 -0.000000360 26 6 0.000000193 0.000000686 0.000000288 27 6 0.000000961 0.000002275 0.000000773 28 6 0.000001320 0.000002798 0.000000915 29 6 0.000000503 0.000001865 0.000000837 30 6 -0.000000210 0.000000288 0.000000148 31 6 -0.000000351 -0.000000342 -0.000000031 32 1 -0.000004075 0.000004184 0.000003335 33 1 -0.000003465 0.000001267 0.000001856 34 1 0.000000791 0.000000855 0.000000221 35 1 0.000000386 -0.000002447 -0.000001245 36 1 -0.000000269 -0.000004872 -0.000002306 37 1 -0.000000873 -0.000003456 -0.000001413 38 1 -0.000000567 -0.000002072 -0.000000816 39 1 0.000002364 0.000002125 0.000000331 40 1 0.000002059 0.000000724 -0.000000253 41 1 0.000001523 0.000003015 0.000001036 42 1 0.000000749 0.000002374 0.000000930 43 1 -0.000000706 -0.000000530 -0.000000034 44 1 -0.000002564 -0.000001276 0.000000261 45 1 -0.000002210 -0.000000950 0.000000205 46 1 0.000003435 -0.000000207 -0.000001169 47 1 0.000003521 -0.000002255 -0.000002198 48 1 0.000003100 -0.000000754 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004872 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000061 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= 7.05D-11 DEPred=-1.13D-11 R=-6.21D+00 Trust test=-6.21D+00 RLast= 4.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-5.17152813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85650 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91876 -0.00000 0.00000 -0.00000 -0.00000 1.91876 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -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 0.000119 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.136569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963341 7.934008 6.651638 2 9 0 -2.033486 10.791880 2.892938 3 9 0 2.330449 9.570845 -0.073264 4 8 0 1.107543 8.410829 4.416121 5 7 0 1.139976 11.152624 5.064390 6 7 0 2.168748 10.875911 5.890099 7 7 0 2.738497 12.508566 4.434600 8 7 0 -0.478882 7.355798 6.488324 9 7 0 3.707003 4.241674 12.056719 10 6 0 3.100274 11.713533 5.476446 11 6 0 1.500043 12.121416 4.200896 12 6 0 -0.086704 10.387070 5.130332 13 6 0 -0.047047 9.169780 4.171168 14 6 0 -1.327767 8.298322 4.357731 15 6 0 -1.293592 7.068902 3.440052 16 6 0 -1.457884 7.852535 5.790800 17 6 0 -2.195268 7.250150 8.027591 18 6 0 -0.874474 7.014118 7.766719 19 6 0 2.936074 4.713990 11.333922 20 6 0 0.108861 6.431822 8.698278 21 6 0 -0.140693 6.388331 10.075661 22 6 0 0.780899 5.823582 10.943002 23 6 0 1.975854 5.299550 10.436796 24 6 0 2.241259 5.346931 9.064418 25 6 0 1.310542 5.910742 8.204366 26 6 0 0.048639 9.668730 2.734309 27 6 0 1.163745 9.371504 1.952156 28 6 0 1.248247 9.869689 0.660849 29 6 0 0.260983 10.664959 0.101230 30 6 0 -0.856142 10.968322 0.872967 31 6 0 -0.940069 10.468421 2.161393 32 1 0 4.072578 11.757379 5.945526 33 1 0 0.833719 12.504665 3.439985 34 1 0 1.010903 8.011548 5.298137 35 1 0 -2.196964 8.913792 4.110606 36 1 0 -2.752087 7.042124 8.928929 37 1 0 -1.053347 6.815358 10.477748 38 1 0 0.587771 5.792883 12.009302 39 1 0 3.170466 4.940976 8.680804 40 1 0 1.505560 5.945919 7.138812 41 1 0 1.961111 8.762117 2.357485 42 1 0 0.371496 11.034091 -0.911203 43 1 0 -1.661408 11.585870 0.492836 44 1 0 -0.929927 11.037455 4.890382 45 1 0 -0.180554 10.044656 6.162652 46 1 0 -0.400343 6.477136 3.649381 47 1 0 -2.176656 6.447431 3.604240 48 1 0 -1.273962 7.375076 2.391689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812471 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668725 4.225583 4.795385 0.000000 5 N 5.451244 3.862150 5.505883 2.817578 0.000000 6 N 5.964316 5.162248 6.106640 3.061926 1.347863 7 N 7.638900 5.300524 5.396068 4.410419 2.188717 8 N 2.556078 5.210590 7.473501 2.814935 4.366255 9 N 9.345680 12.642519 13.320340 9.083929 10.160882 10 C 7.241085 5.820605 5.998586 4.000390 2.080186 11 C 6.592596 3.995529 5.046131 3.737490 1.346784 12 C 4.075159 2.993287 5.795366 2.416992 1.447469 13 C 4.023013 2.865488 4.881449 1.403242 2.477608 14 C 2.840746 2.976825 5.885199 2.438607 3.838771 15 C 3.721660 3.835015 5.633541 2.918721 5.023696 16 C 1.736111 4.167573 7.189667 2.963588 4.262293 17 C 1.717803 6.239766 9.565124 5.029756 5.927370 18 C 2.540270 6.274435 8.847244 4.135904 5.337399 19 C 8.191179 11.527683 12.412885 8.053950 9.164552 20 C 3.985440 7.569790 9.577519 4.821898 6.046017 21 C 4.698979 8.635127 10.919506 6.138321 7.032172 22 C 6.073635 9.869563 11.738876 7.028564 7.942651 23 C 6.757473 10.156292 11.350377 6.832462 7.988737 24 C 6.293039 9.274053 10.067107 5.681500 7.135763 25 C 4.977013 7.951056 9.108003 4.543395 6.112763 26 C 5.237055 2.371049 3.619214 2.352038 2.970225 27 C 6.417504 3.622820 2.345904 2.645218 3.585938 28 C 7.574555 4.074608 1.341414 4.031146 4.587899 29 C 7.795012 3.615845 2.347386 4.941261 5.063932 30 C 6.858599 2.344686 3.605920 4.790696 4.646125 31 C 5.538879 1.354749 4.061480 3.675623 3.636223 32 H 8.038714 6.894527 6.636399 4.725453 3.121263 33 H 6.754501 3.384340 4.815644 4.217501 2.135532 34 H 4.199118 4.773210 5.746700 0.972993 3.152405 35 H 2.829161 2.244249 6.199512 3.356499 4.130042 36 H 2.454821 7.142146 10.642654 6.093894 6.854126 37 H 4.420247 8.619904 11.417822 6.630106 7.275094 38 H 6.774908 10.722362 12.778823 8.048615 8.789969 39 H 7.120348 9.737227 9.938563 5.872227 7.468997 40 H 4.915375 7.350893 8.113851 3.694218 5.616641 41 H 6.586026 4.512588 2.588241 2.256095 3.703528 42 H 8.827695 4.507116 2.584710 5.983615 6.025971 43 H 7.277497 2.555261 4.507296 5.756748 5.379086 44 H 4.107089 2.295197 6.117089 3.357882 2.080394 45 H 3.526733 3.831805 6.739161 2.716424 2.043911 46 H 4.207729 4.675080 5.557549 2.569199 5.122014 47 H 3.480720 4.404620 6.602556 3.911528 5.938933 48 H 4.616662 3.535912 4.887655 3.292822 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445111 6.412513 0.000000 9 N 9.187302 11.286107 7.630624 0.000000 10 C 1.319266 1.359560 5.729233 9.974808 0.000000 11 C 2.202693 1.318435 5.644430 11.343499 2.086656 12 C 2.429665 3.600909 3.344630 10.006644 3.469312 13 C 3.282583 4.356162 2.974260 10.028012 4.252066 14 C 4.606271 5.853765 2.479594 10.053841 5.702871 15 C 5.699460 6.843742 3.168284 10.355970 6.710109 16 C 4.722617 6.413073 1.300666 8.886850 5.981883 17 C 6.062973 8.056212 2.307918 7.753812 7.380575 18 C 5.262732 7.371942 1.381134 6.861521 6.567227 19 C 8.257921 10.411296 6.490061 1.157518 9.128559 20 C 5.646143 7.875326 2.466388 5.387253 6.872062 21 C 6.556738 8.807302 3.730864 4.830889 7.746898 22 C 7.279009 9.533126 4.876360 3.507831 8.363866 23 C 7.197601 9.411583 5.083730 2.596176 8.185876 24 C 6.375827 8.542334 4.250996 3.510536 7.358333 25 C 5.544840 7.731848 2.869674 4.834194 6.657107 26 C 3.988879 4.265090 4.440784 11.390517 4.583995 27 C 4.333666 4.299247 5.228586 11.614021 4.653586 28 C 5.404152 4.840011 6.577392 12.945497 5.479027 29 C 6.098776 5.321189 7.231385 14.002406 6.168795 30 C 5.859190 5.289519 6.687667 13.825570 6.115602 31 C 4.871760 4.781371 5.350089 12.581142 5.372546 32 H 2.098721 2.151035 6.354867 9.693613 1.080432 33 H 3.230820 2.148826 6.125857 12.279286 3.148068 34 H 3.145726 4.894225 2.016436 8.195080 4.254639 35 H 5.106461 6.114421 3.321550 10.946517 6.145307 36 H 6.938806 8.956981 3.349986 7.703598 8.245716 37 H 6.922175 9.127450 4.066644 5.637192 8.139884 38 H 8.110567 10.349016 5.836236 3.483979 9.167605 39 H 6.634374 8.688225 4.894495 3.489082 7.492688 40 H 5.128735 7.204251 2.519703 5.651248 6.210632 41 H 4.121965 4.353690 4.999513 10.842402 4.442575 42 H 7.036536 6.029459 8.306984 15.014311 6.979250 43 H 6.656169 5.978966 7.432211 14.713275 6.893931 44 H 3.259956 3.978597 4.038745 10.910552 4.128325 45 H 2.506888 4.192597 2.724889 9.139350 3.744310 46 H 5.565093 6.844489 2.972846 9.620338 6.558380 47 H 6.612043 7.847648 3.467781 10.532198 7.686545 48 H 6.028844 6.828325 4.173121 11.315521 6.889983 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332646 1.550278 0.000000 14 C 4.757852 2.549513 1.560284 0.000000 15 C 5.823331 3.914571 2.549920 1.534528 0.000000 16 C 5.431434 2.956386 2.519683 1.506435 2.483363 17 C 7.213054 4.762396 4.813712 3.913962 4.678823 18 C 6.666178 4.352921 4.273114 3.670948 4.347264 19 C 10.383266 8.933395 8.947520 8.927207 9.260068 20 C 7.384668 5.330335 5.292962 4.938428 5.479205 21 C 8.370970 6.359961 6.527500 6.144261 6.769317 22 C 9.253965 7.440785 7.598701 7.344155 7.883438 23 C 9.254766 7.635152 7.637336 7.540661 7.923023 24 C 8.372389 6.804369 6.617734 6.603147 6.862495 25 C 7.391627 5.607093 5.360136 5.240021 5.551714 26 C 3.205171 2.505046 1.524031 2.531404 3.009778 27 C 3.568185 3.563116 2.535887 3.625760 3.681618 28 C 4.203047 4.693192 3.806573 4.771999 4.693540 29 C 4.523694 5.048761 4.346820 5.122782 5.147433 30 C 4.237493 4.365209 3.842853 4.415303 4.689004 31 C 3.584148 3.090219 2.554047 3.111839 3.649203 32 H 3.129567 4.454426 5.178352 6.606807 7.553476 33 H 1.081597 2.861584 3.525881 4.817426 5.837206 34 H 4.281847 2.622213 1.931533 2.536923 3.106728 35 H 4.895393 2.768319 2.165950 1.093334 2.160867 36 H 8.138435 5.720339 5.872006 4.950008 5.679410 37 H 8.606563 6.502798 6.806533 6.303103 7.046359 38 H 10.092263 8.299499 8.558199 8.276053 8.865652 39 H 8.626622 7.271516 6.969361 7.084831 7.205648 40 H 6.838724 5.127681 4.648740 4.614754 4.772543 41 H 3.859487 3.810866 2.736482 3.877216 3.825182 42 H 5.346911 6.093335 5.429671 6.175240 6.117897 43 H 4.902173 5.042142 4.687620 5.084949 5.405958 44 H 2.748657 1.091606 2.187454 2.818660 4.240887 45 H 3.314487 1.091668 2.179275 2.761073 4.184079 46 H 5.981099 4.192752 2.765396 2.163005 1.091741 47 H 6.787357 4.713556 3.502545 2.171211 1.092239 48 H 5.787579 4.240501 2.809417 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595350 2.535447 1.474387 4.229740 0.000000 21 C 4.715816 3.026318 2.502250 3.721980 1.400482 22 C 5.972770 4.403667 3.774441 2.455360 2.420821 23 C 6.316135 5.196861 4.265375 1.438659 2.791083 24 C 5.538798 4.937613 3.764482 2.456426 2.420365 25 C 4.154521 3.757122 2.486618 3.724069 1.399826 26 C 3.861387 6.237265 5.764048 10.336347 6.786024 27 C 4.890336 7.259064 6.597025 10.623140 7.434021 28 C 6.140721 8.543340 7.946925 11.972655 8.815747 29 C 6.575366 8.973366 8.566075 12.990131 9.583936 30 C 5.852803 8.173536 7.947319 12.764370 9.096513 31 C 4.503731 6.807722 6.584542 11.501011 7.754048 32 H 6.771835 7.995999 7.091445 8.940681 7.186811 33 H 5.693864 7.604657 7.196156 11.288434 8.065636 34 H 2.522481 4.278922 3.262424 7.142189 3.856187 35 H 2.120273 4.255641 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599953 2.934398 37 H 4.817351 2.737937 2.724184 4.589582 2.159709 38 H 6.862699 5.071780 4.650708 2.671082 3.405947 39 H 6.184733 5.877931 4.636271 2.673106 3.405342 40 H 3.772840 4.023316 2.683259 4.600322 2.149140 41 H 4.929961 7.191080 6.352626 9.895165 7.004767 42 H 7.641058 10.040345 9.644633 14.016555 10.657954 43 H 6.484415 8.709536 8.627257 13.634102 9.850246 44 H 3.351598 5.078076 4.946073 9.820967 6.065560 45 H 2.564223 3.917440 3.498388 8.054279 4.423317 46 H 2.756047 4.794583 4.179189 8.561106 5.074712 47 H 2.696664 4.495635 4.398072 9.428298 5.583283 48 H 3.437405 5.712075 5.401928 10.235688 6.524951 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789412 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043153 9.094174 9.062681 7.972189 6.755471 27 C 8.751697 9.673139 9.446133 8.242723 7.147625 28 C 10.133493 11.059478 10.815947 9.594862 8.519495 29 C 10.860026 11.885002 11.770825 10.608565 9.453305 30 C 10.304259 11.426016 11.472663 10.406430 9.166408 31 C 8.939898 10.082307 10.183424 9.165275 7.896532 32 H 7.977239 8.427328 8.140719 7.360370 6.849406 33 H 9.076960 10.046637 10.108091 9.211328 8.149018 34 H 5.175494 6.058432 5.889981 4.774812 3.598519 35 H 6.796182 8.068377 8.396180 7.547223 6.170882 36 H 2.926059 4.245389 5.259625 5.274992 4.279016 37 H 1.084880 2.136479 3.387538 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393474 2.146624 1.083824 41 H 8.344020 9.150901 8.790042 7.531595 6.537552 42 H 11.939707 12.955276 12.815459 11.634123 10.498767 43 H 11.007158 12.180920 12.313807 11.297220 10.025331 44 H 7.008878 8.169798 8.492928 7.736993 6.502721 45 H 5.355553 6.449310 6.740507 6.029431 4.845742 46 H 6.432136 7.417505 7.287113 6.130094 4.898553 47 H 6.784388 7.936860 8.077424 7.109333 5.797391 48 H 7.829520 8.930540 8.921482 7.809959 6.527721 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555759 5.486412 6.282359 7.062396 7.116582 33 H 3.026030 3.484143 3.852081 3.854846 3.435922 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739864 4.020295 4.968303 5.018285 4.062167 36 H 7.288103 8.332773 9.610356 10.006588 9.160140 37 H 8.325680 9.172519 10.535549 11.145359 10.466031 38 H 10.066694 10.690390 12.076587 12.870357 12.364788 39 H 8.213298 8.302482 9.607644 10.716257 10.653862 40 H 5.948242 6.225180 7.578007 8.564221 8.370363 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734894 3.973918 4.898679 4.949040 4.018686 45 H 3.456499 4.470855 5.686996 6.109057 5.412055 46 H 3.350405 3.701933 4.812337 5.528525 5.299715 47 H 4.010671 4.736862 5.666159 6.000059 5.444452 48 H 2.669739 3.181403 3.947206 4.292504 3.923328 31 32 33 34 35 31 C 0.000000 32 H 6.411530 0.000000 33 H 2.987878 4.162497 0.000000 34 H 4.436404 4.881005 4.865410 0.000000 35 H 2.792148 7.124611 4.746487 3.537610 0.000000 36 H 7.798877 8.815349 8.533807 5.318133 5.198802 37 H 9.084023 8.440362 9.244422 5.702664 6.800867 38 H 11.008009 9.191761 10.887685 7.081049 8.937797 39 H 9.484296 7.399925 9.493996 5.053173 8.091927 40 H 7.156035 6.464254 7.559751 2.810622 5.629120 41 H 3.371464 5.128735 4.055796 3.180202 4.515089 42 H 3.388367 7.825336 4.616176 6.935453 6.025879 43 H 2.133800 7.914534 3.969324 6.558044 4.529358 44 H 2.787702 5.163010 2.714185 3.617900 2.592948 45 H 4.094694 4.590173 3.807007 2.510077 3.091223 46 H 4.293690 7.291109 6.156124 2.657901 3.062331 47 H 4.447394 8.528194 6.766049 3.933991 2.517887 48 H 3.119824 7.773019 5.643928 3.751419 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309974 0.000000 38 H 4.712107 2.466653 0.000000 39 H 6.289120 4.958116 4.298251 0.000000 40 H 4.746972 4.295629 4.958571 2.481847 0.000000 41 H 8.267799 8.877810 10.191172 7.486523 5.567727 42 H 11.068910 12.228495 13.944765 11.703285 9.590534 43 H 9.643801 11.082690 13.086119 11.599330 9.274036 44 H 5.965971 7.004285 8.971509 8.267260 6.075424 45 H 4.824964 5.459871 7.269884 6.604391 4.538229 46 H 5.807198 6.867853 8.445878 6.358120 4.011333 47 H 5.388608 6.974404 8.872178 7.525465 5.128687 48 H 6.710531 8.108410 9.923097 8.076556 5.683609 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945763 4.491574 0.000000 45 H 4.550927 7.164019 6.059298 1.779292 0.000000 46 H 3.530807 6.493112 6.136223 4.755739 4.369444 47 H 4.902375 6.922409 6.029086 4.927151 4.844577 48 H 3.520049 5.196635 4.635358 4.446891 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367502 0.0722977 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1221344596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000047 -0.000009 0.000005 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1278 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3090 1477. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000029 -0.000004139 -0.000002064 2 9 -0.000001185 -0.000001870 -0.000000524 3 9 0.000001938 0.000004350 0.000001556 4 8 0.000000799 0.000001401 0.000000406 5 7 -0.000002972 0.000001080 0.000001565 6 7 -0.000003041 0.000002185 0.000002026 7 7 -0.000004083 0.000003341 0.000002966 8 7 0.000000790 -0.000001401 -0.000000880 9 7 0.000001164 0.000001481 0.000000356 10 6 -0.000003767 0.000003136 0.000002651 11 6 -0.000003293 0.000001565 0.000001767 12 6 -0.000001979 -0.000000348 0.000000401 13 6 0.000000056 -0.000000117 -0.000000002 14 6 0.000000888 -0.000001618 -0.000001068 15 6 0.000002835 -0.000001176 -0.000001523 16 6 0.000000572 -0.000002228 -0.000001235 17 6 -0.000000005 -0.000003928 -0.000001946 18 6 0.000000440 -0.000002202 -0.000001313 19 6 0.000000945 0.000001091 -0.000000022 20 6 0.000000612 -0.000001421 -0.000000903 21 6 -0.000000110 -0.000002254 -0.000000936 22 6 0.000000112 -0.000001588 -0.000000804 23 6 0.000000934 0.000000054 -0.000000181 24 6 0.000001637 0.000000938 0.000000117 25 6 0.000001576 0.000000124 -0.000000367 26 6 0.000000229 0.000000661 0.000000249 27 6 0.000001029 0.000002284 0.000000820 28 6 0.000001263 0.000002827 0.000000969 29 6 0.000000573 0.000001833 0.000000721 30 6 -0.000000274 0.000000266 0.000000201 31 6 -0.000000352 -0.000000266 -0.000000020 32 1 -0.000004101 0.000004242 0.000003361 33 1 -0.000003538 0.000001322 0.000001686 34 1 0.000000628 0.000000847 0.000000246 35 1 0.000000323 -0.000002435 -0.000001319 36 1 -0.000000286 -0.000004894 -0.000002328 37 1 -0.000000926 -0.000003462 -0.000001429 38 1 -0.000000608 -0.000002112 -0.000000900 39 1 0.000002305 0.000002185 0.000000333 40 1 0.000002069 0.000000794 -0.000000267 41 1 0.000001517 0.000003067 0.000001027 42 1 0.000000725 0.000002345 0.000000913 43 1 -0.000000736 -0.000000559 -0.000000052 44 1 -0.000002672 -0.000001267 0.000000202 45 1 -0.000002159 -0.000000876 0.000000236 46 1 0.000003456 -0.000000205 -0.000001155 47 1 0.000003518 -0.000002272 -0.000002207 48 1 0.000003122 -0.000000780 -0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004894 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000095 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= -5.37D-11 DEPred=-1.14D-11 R= 4.72D+00 Trust test= 4.72D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.46822441D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616926D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 -0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 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-3.10764 D102 0.02451 -0.00000 0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 -0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13848 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-6.210666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963315 7.934086 6.651675 2 9 0 -2.033495 10.791860 2.892908 3 9 0 2.330458 9.570806 -0.073261 4 8 0 1.107556 8.410875 4.416150 5 7 0 1.139955 11.152675 5.064377 6 7 0 2.168707 10.876003 5.890125 7 7 0 2.738484 12.508601 4.434573 8 7 0 -0.478872 7.355813 6.488339 9 7 0 3.706972 4.241537 12.056680 10 6 0 3.100239 11.713614 5.476461 11 6 0 1.500040 12.121431 4.200850 12 6 0 -0.086719 10.387112 5.130318 13 6 0 -0.047043 9.169806 4.171176 14 6 0 -1.327754 8.298339 4.357747 15 6 0 -1.293567 7.068906 3.440086 16 6 0 -1.457870 7.852570 5.790822 17 6 0 -2.195245 7.250213 8.027623 18 6 0 -0.874460 7.014147 7.766739 19 6 0 2.936053 4.713886 11.333894 20 6 0 0.108869 6.431822 8.698287 21 6 0 -0.140691 6.388293 10.075667 22 6 0 0.780891 5.823511 10.942996 23 6 0 1.975844 5.299483 10.436781 24 6 0 2.241256 5.346904 9.064406 25 6 0 1.310549 5.910746 8.204366 26 6 0 0.048643 9.668730 2.734307 27 6 0 1.163754 9.371498 1.952163 28 6 0 1.248253 9.869657 0.660845 29 6 0 0.260981 10.664904 0.101206 30 6 0 -0.856148 10.968272 0.872936 31 6 0 -0.940073 10.468399 2.161372 32 1 0 4.072530 11.757486 5.945566 33 1 0 0.833734 12.504644 3.439906 34 1 0 1.010904 8.011589 5.298162 35 1 0 -2.196957 8.913798 4.110612 36 1 0 -2.752063 7.042203 8.928966 37 1 0 -1.053346 6.815313 10.477763 38 1 0 0.587755 5.792780 12.009294 39 1 0 3.170462 4.940952 8.680785 40 1 0 1.505572 5.945952 7.138814 41 1 0 1.961125 8.762128 2.357506 42 1 0 0.371491 11.034014 -0.911235 43 1 0 -1.661420 11.585803 0.492789 44 1 0 -0.929947 11.037486 4.890350 45 1 0 -0.180575 10.044714 6.162643 46 1 0 -0.400313 6.477151 3.649425 47 1 0 -2.176625 6.447429 3.604282 48 1 0 -1.273938 7.375065 2.391719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812460 0.000000 3 F 8.713647 5.416014 0.000000 4 O 4.668714 4.225583 4.795388 0.000000 5 N 5.451207 3.862156 5.505900 2.817573 0.000000 6 N 5.964267 5.162256 6.106691 3.061944 1.347864 7 N 7.638864 5.300538 5.396080 4.410399 2.188717 8 N 2.556078 5.210604 7.473495 2.814938 4.366283 9 N 9.345680 12.642563 13.320337 9.083944 10.160989 10 C 7.241039 5.820618 5.998633 4.000391 2.080187 11 C 6.592567 3.995540 5.046118 3.737462 1.346784 12 C 4.075128 2.993285 5.795372 2.416990 1.447469 13 C 4.022999 2.865487 4.881450 1.403242 2.477609 14 C 2.840747 2.976823 5.885195 2.438608 3.838770 15 C 3.721680 3.835008 5.633531 2.918728 5.023696 16 C 1.736110 4.167575 7.189662 2.963585 4.262290 17 C 1.717803 6.239769 9.565117 5.029748 5.927360 18 C 2.540270 6.274449 8.847237 4.135901 5.337419 19 C 8.191179 11.527724 12.412880 8.053962 9.164650 20 C 3.985440 7.569814 9.577512 4.821900 6.046065 21 C 4.698979 8.635169 10.919510 6.138330 7.032242 22 C 6.073635 9.869609 11.738880 7.028576 7.942738 23 C 6.757474 10.156329 11.350371 6.832472 7.988823 24 C 6.293040 9.274073 10.067088 5.681503 7.135830 25 C 4.977014 7.951068 9.107983 4.543394 6.112810 26 C 5.237046 2.371049 3.619213 2.352039 2.970233 27 C 6.417497 3.622820 2.345904 2.645220 3.585950 28 C 7.574548 4.074608 1.341414 4.031149 4.587915 29 C 7.795004 3.615845 2.347386 4.941262 5.063950 30 C 6.858591 2.344686 3.605920 4.790697 4.646140 31 C 5.538870 1.354749 4.061480 3.675624 3.636233 32 H 8.038663 6.894540 6.636465 4.725462 3.121263 33 H 6.754483 3.384351 4.815592 4.217461 2.135533 34 H 4.199098 4.773209 5.746701 0.972994 3.152417 35 H 2.829159 2.244246 6.199511 3.356499 4.130039 36 H 2.454819 7.142147 10.642647 6.093884 6.854111 37 H 4.420247 8.619956 11.417836 6.630118 7.275165 38 H 6.774908 10.722418 12.778835 8.048630 8.790067 39 H 7.120349 9.737238 9.938535 5.872228 7.469060 40 H 4.915377 7.350887 8.113817 3.694207 5.616666 41 H 6.586019 4.512588 2.588242 2.256097 3.703537 42 H 8.827689 4.507116 2.584710 5.983617 6.025990 43 H 7.277489 2.555261 4.507296 5.756749 5.379101 44 H 4.107060 2.295196 6.117093 3.357881 2.080396 45 H 3.526691 3.831801 6.739167 2.716421 2.043909 46 H 4.207748 4.675074 5.557536 2.569207 5.122016 47 H 3.480752 4.404614 6.602546 3.911534 5.938933 48 H 4.616679 3.535902 4.887645 3.292831 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445140 6.412531 0.000000 9 N 9.187426 11.286223 7.630624 0.000000 10 C 1.319265 1.359559 5.729255 9.974936 0.000000 11 C 2.202693 1.318435 5.644450 11.343604 2.086656 12 C 2.429664 3.600910 3.344664 10.006731 3.469312 13 C 3.282597 4.356155 2.974272 10.028043 4.252071 14 C 4.606276 5.853760 2.479592 10.053839 5.702872 15 C 5.699475 6.843736 3.168263 10.355921 6.710117 16 C 4.722613 6.413067 1.300666 8.886851 5.981876 17 C 6.062947 8.056199 2.307917 7.753812 7.380550 18 C 5.262744 7.371955 1.381134 6.861521 6.567236 19 C 8.258034 10.411400 6.490062 1.157518 9.128673 20 C 5.646190 7.875365 2.466388 5.387253 6.872102 21 C 6.556800 8.807370 3.730869 4.830888 7.746959 22 C 7.279095 9.533214 4.876364 3.507831 8.363952 23 C 7.197698 9.411668 5.083731 2.596175 8.185970 24 C 6.375913 8.542394 4.250993 3.510536 7.358410 25 C 5.544900 7.731883 2.869668 4.834194 6.657156 26 C 3.988905 4.265093 4.440789 11.390541 4.584015 27 C 4.333706 4.299250 5.228585 11.614032 4.653618 28 C 5.404197 4.840025 6.577390 12.945505 5.479069 29 C 6.098816 5.321213 7.231385 14.002423 6.168836 30 C 5.859219 5.289542 6.687671 13.825598 6.115634 31 C 4.871781 4.781385 5.350097 12.581175 5.372569 32 H 2.098721 2.151035 6.354887 9.693753 1.080432 33 H 3.230820 2.148826 6.125875 12.279383 3.148068 34 H 3.145758 4.894225 2.016432 8.195098 4.254656 35 H 5.106460 6.114420 3.321553 10.946524 6.145306 36 H 6.938772 8.956963 3.349986 7.703600 8.245684 37 H 6.922229 9.127522 4.066653 5.637191 8.139941 38 H 8.110659 10.349120 5.836241 3.483979 9.167702 39 H 6.634465 8.688281 4.894489 3.489082 7.492768 40 H 5.128779 7.204260 2.519692 5.651247 6.210661 41 H 4.122008 4.353682 4.999509 10.842403 4.442604 42 H 7.036579 6.029487 8.306983 15.014326 6.979296 43 H 6.656195 5.978995 7.432217 14.713309 6.893963 44 H 3.259951 3.978605 4.038780 10.910647 4.128326 45 H 2.506877 4.192597 2.724931 9.139451 3.744304 46 H 5.565114 6.844479 2.972819 9.620275 6.558389 47 H 6.612054 7.847642 3.467753 10.532127 7.686550 48 H 6.028865 6.828321 4.173104 11.315473 6.889997 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332632 1.550278 0.000000 14 C 4.757844 2.549512 1.560284 0.000000 15 C 5.823316 3.914570 2.549921 1.534528 0.000000 16 C 5.431429 2.956387 2.519683 1.506434 2.483362 17 C 7.213050 4.762393 4.813709 3.913961 4.678823 18 C 6.666196 4.352947 4.273121 3.670947 4.347249 19 C 10.383360 8.933476 8.947549 8.927204 9.260022 20 C 7.384711 5.330382 5.292977 4.938426 5.479177 21 C 8.371042 6.360027 6.527527 6.144266 6.769290 22 C 9.254054 7.440862 7.598732 7.344158 7.883403 23 C 9.254847 7.635226 7.637361 7.540660 7.922982 24 C 8.372443 6.804426 6.617749 6.603139 6.862452 25 C 7.391661 5.607136 5.360145 5.240011 5.551676 26 C 3.205160 2.505048 1.524031 2.531403 3.009773 27 C 3.568167 3.563120 2.535888 3.625758 3.681613 28 C 4.203037 4.693197 3.806574 4.771995 4.693531 29 C 4.523695 5.048765 4.346820 5.122778 5.147421 30 C 4.237501 4.365212 3.842853 4.415299 4.688993 31 C 3.584151 3.090220 2.554047 3.111836 3.649195 32 H 3.129568 4.454426 5.178362 6.606810 7.553490 33 H 1.081597 2.861585 3.525857 4.817413 5.837179 34 H 4.281840 2.622224 1.931533 2.536914 3.106716 35 H 4.895389 2.768313 2.165949 1.093334 2.160867 36 H 8.138428 5.720332 5.872001 4.950008 5.679413 37 H 8.606643 6.502868 6.806565 6.303115 7.046340 38 H 10.092368 8.299585 8.558234 8.276060 8.865619 39 H 8.626668 7.271568 6.969371 7.084819 7.205600 40 H 6.838729 5.127704 4.648734 4.614737 4.772504 41 H 3.859460 3.810869 2.736483 3.877214 3.825180 42 H 5.346916 6.093340 5.429672 6.175235 6.117883 43 H 4.902188 5.042145 4.687620 5.084944 5.405945 44 H 2.748670 1.091606 2.187455 2.818660 4.240886 45 H 3.314491 1.091668 2.179274 2.761068 4.184077 46 H 5.981079 4.192753 2.765396 2.163005 1.091741 47 H 6.787346 4.713554 3.502546 2.171211 1.092239 48 H 5.787564 4.240500 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595350 2.535448 1.474388 4.229740 0.000000 21 C 4.715820 3.026315 2.502251 3.721979 1.400483 22 C 5.972774 4.403665 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538795 4.937616 3.764482 2.456426 2.420365 25 C 4.154517 3.757126 2.486618 3.724069 1.399826 26 C 3.861386 6.237263 5.764052 10.336368 6.786034 27 C 4.890333 7.259059 6.597023 10.623148 7.434021 28 C 6.140717 8.543335 7.946922 11.972661 8.815746 29 C 6.575363 8.973363 8.566075 12.990146 9.583941 30 C 5.852801 8.173536 7.947324 12.764395 9.096525 31 C 4.503730 6.807722 6.584550 11.501041 7.754063 32 H 6.771827 7.995966 7.091449 8.940803 7.186848 33 H 5.693861 7.604664 7.196178 11.288521 8.065679 34 H 2.522469 4.278907 3.262416 7.142205 3.856187 35 H 2.120274 4.255642 4.327232 9.806266 5.702964 36 H 3.489925 1.079692 2.208382 6.599954 2.934401 37 H 4.817360 2.737930 2.724186 4.589582 2.159709 38 H 6.862704 5.071776 4.650708 2.671082 3.405947 39 H 6.184728 5.877935 4.636271 2.673106 3.405342 40 H 3.772832 4.023322 2.683259 4.600321 2.149140 41 H 4.929958 7.191072 6.352620 9.895165 7.004761 42 H 7.641055 10.040341 9.644633 14.016568 10.657957 43 H 6.484414 8.709537 8.627265 13.634133 9.850261 44 H 3.351603 5.078080 4.946104 9.821055 6.065613 45 H 2.564221 3.917433 3.498420 8.054374 4.423377 46 H 2.756045 4.794582 4.179169 8.561046 5.074675 47 H 2.696662 4.495637 4.398050 9.428232 5.583243 48 H 3.437404 5.712076 5.401915 10.235643 6.524926 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043176 9.094200 9.062699 7.972194 6.755471 27 C 8.751709 9.673153 9.446139 8.242717 7.147614 28 C 10.133506 11.059492 10.815951 9.594853 8.519481 29 C 10.860047 11.885024 11.770837 10.608561 9.453296 30 C 10.304288 11.426048 11.472684 10.406435 9.166406 31 C 8.939930 10.082342 10.183450 9.165285 7.896535 32 H 7.977293 8.427411 8.140817 7.360455 6.849459 33 H 9.077036 10.046726 10.108166 9.211372 8.149044 34 H 5.175501 6.058444 5.889994 4.774820 3.598519 35 H 6.796196 8.068390 8.396186 7.547221 6.170878 36 H 2.926052 4.245384 5.259627 5.274999 4.279025 37 H 1.084880 2.136478 3.387537 3.874042 3.402143 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344024 9.150905 8.790040 7.531583 6.537537 42 H 11.939726 12.955298 12.815469 11.634116 10.498755 43 H 11.007193 12.180958 12.313833 11.297229 10.025332 44 H 7.008953 8.169885 8.493008 7.737053 6.502767 45 H 5.355630 6.449399 6.740595 6.029504 4.845799 46 H 6.432098 7.417457 7.287059 6.130038 4.898505 47 H 6.784346 7.936807 8.077364 7.109275 5.797342 48 H 7.829497 8.930509 8.921443 7.809916 6.527684 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555786 5.486455 6.282414 7.062449 7.116622 33 H 3.025996 3.484092 3.852034 3.854816 3.435910 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739864 4.020294 4.968302 5.018283 4.062164 36 H 7.288099 8.332768 9.610351 10.006585 9.160138 37 H 8.325712 9.172539 10.535571 11.145391 10.466072 38 H 10.066728 10.690411 12.076609 12.870389 12.364831 39 H 8.213296 8.302468 9.607625 10.716243 10.653858 40 H 5.948226 6.225155 7.577979 8.564195 8.370344 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734896 3.973920 4.898683 4.949043 4.018689 45 H 3.456500 4.470859 5.687000 6.109060 5.412057 46 H 3.350399 3.701925 4.812325 5.528511 5.299702 47 H 4.010667 4.736857 5.666150 6.000047 5.444441 48 H 2.669735 3.181398 3.947196 4.292489 3.923313 31 32 33 34 35 31 C 0.000000 32 H 6.411557 0.000000 33 H 2.987864 4.162497 0.000000 34 H 4.436404 4.881028 4.865394 0.000000 35 H 2.792146 7.124611 4.746484 3.537602 0.000000 36 H 7.798876 8.815307 8.533814 5.318117 5.198802 37 H 9.084065 8.440408 9.244512 5.702672 6.800889 38 H 11.008054 9.191854 10.887793 7.081063 8.937816 39 H 9.484298 7.400019 9.494027 5.053181 8.091920 40 H 7.156021 6.464290 7.559745 2.810614 5.629106 41 H 3.371465 5.128779 4.055740 3.180203 4.515089 42 H 3.388367 7.825396 4.616150 6.935453 6.025876 43 H 2.133800 7.914572 3.969328 6.558044 4.529355 44 H 2.787703 5.163008 2.714206 3.617909 2.592943 45 H 4.094694 4.590165 3.807017 2.510089 3.091212 46 H 4.293681 7.291127 6.156090 2.657888 3.062331 47 H 4.447387 8.528204 6.766028 3.933977 2.517888 48 H 3.119814 7.773041 5.643896 3.751411 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309954 0.000000 38 H 4.712097 2.466652 0.000000 39 H 6.289130 4.958116 4.298251 0.000000 40 H 4.746984 4.295629 4.958571 2.481846 0.000000 41 H 8.267791 8.877821 10.191182 7.486504 5.567700 42 H 11.068907 12.228527 13.944797 11.703268 9.590506 43 H 9.643801 11.082736 13.086168 11.599328 9.274018 44 H 5.965971 7.004367 8.971606 8.267313 6.075447 45 H 4.824953 5.459948 7.269980 6.604459 4.538265 46 H 5.807199 6.867824 8.445830 6.358060 4.011285 47 H 5.388612 6.974370 8.872124 7.525404 5.128642 48 H 6.710533 8.108397 9.923068 8.076506 5.683569 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945767 4.491576 0.000000 45 H 4.550930 7.164023 6.059299 1.779292 0.000000 46 H 3.530802 6.493096 6.136210 4.755740 4.369445 47 H 4.902373 6.922395 6.029072 4.927149 4.844573 48 H 3.520049 5.196619 4.635342 4.446888 4.747877 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367502 0.0722971 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1204925215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000096 0.000016 -0.000010 Rot= 1.000000 -0.000000 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3034 2933. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3300 1961. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000102 -0.000004480 -0.000002172 2 9 -0.000001131 -0.000001807 -0.000000603 3 9 0.000002056 0.000004350 0.000001499 4 8 0.000000646 0.000001219 0.000000297 5 7 -0.000002473 0.000000975 0.000001204 6 7 -0.000003088 0.000001753 0.000001846 7 7 -0.000003970 0.000003003 0.000002485 8 7 0.000000754 -0.000001294 -0.000000817 9 7 0.000001351 0.000001604 0.000000504 10 6 -0.000003986 0.000003423 0.000002993 11 6 -0.000003725 0.000002218 0.000002285 12 6 -0.000002078 -0.000000366 0.000000530 13 6 0.000000015 0.000000127 0.000000020 14 6 0.000000761 -0.000001493 -0.000001096 15 6 0.000002885 -0.000001155 -0.000001418 16 6 0.000000754 -0.000002216 -0.000001362 17 6 0.000000041 -0.000003886 -0.000001950 18 6 0.000000421 -0.000002309 -0.000001196 19 6 0.000000973 0.000000815 0.000000049 20 6 0.000000528 -0.000001463 -0.000000872 21 6 -0.000000252 -0.000002245 -0.000001131 22 6 -0.000000026 -0.000001425 -0.000000594 23 6 0.000000924 0.000000181 -0.000000248 24 6 0.000001728 0.000000866 -0.000000133 25 6 0.000001419 0.000000187 -0.000000410 26 6 0.000000256 0.000000713 0.000000343 27 6 0.000001045 0.000002251 0.000000738 28 6 0.000001130 0.000002786 0.000001100 29 6 0.000000526 0.000001895 0.000000782 30 6 -0.000000176 0.000000276 0.000000155 31 6 -0.000000422 -0.000000321 -0.000000006 32 1 -0.000004067 0.000004180 0.000003310 33 1 -0.000003481 0.000001274 0.000001775 34 1 0.000000775 0.000000839 0.000000174 35 1 0.000000349 -0.000002529 -0.000001299 36 1 -0.000000227 -0.000004846 -0.000002310 37 1 -0.000000845 -0.000003449 -0.000001431 38 1 -0.000000569 -0.000002061 -0.000000831 39 1 0.000002352 0.000002165 0.000000338 40 1 0.000002046 0.000000760 -0.000000249 41 1 0.000001519 0.000002994 0.000001031 42 1 0.000000741 0.000002379 0.000000937 43 1 -0.000000695 -0.000000521 -0.000000030 44 1 -0.000002546 -0.000001293 0.000000194 45 1 -0.000002231 -0.000000833 0.000000273 46 1 0.000003484 -0.000000223 -0.000001166 47 1 0.000003520 -0.000002268 -0.000002198 48 1 0.000003094 -0.000000752 -0.000001341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004846 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000082 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= 3.32D-11 DEPred=-6.21D-11 R=-5.35D-01 Trust test=-5.35D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-1.51717897D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616923D-03 Quartic linear search produced a step of -0.70924. Iteration 1 RMS(Cart)= 0.00003596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 0.00000 -0.00000 2.06284 R20 2.06295 0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 -0.00000 0.00000 -0.00000 2.06610 R26 2.06309 0.00000 -0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 -0.00000 0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 -0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 0.00000 -0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 -0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 0.00000 -0.00000 1.94489 A16 1.90658 0.00000 -0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 -0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 -0.00000 -0.00000 0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 -0.00000 -0.00000 -0.00000 1.86501 A24 1.92152 -0.00000 0.00000 -0.00000 0.00000 1.92152 A25 1.90483 -0.00000 -0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 0.00000 0.00000 -0.00000 0.00000 1.92529 A27 1.93659 -0.00000 -0.00000 0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 -0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 -0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 -0.00000 -0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 -0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 -0.00000 -0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 -0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 -0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 -0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 -0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 0.00000 -0.00000 0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 -0.00000 -0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 0.00000 0.00000 -0.00000 0.00000 1.99403 A46 2.08461 -0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 0.00000 -0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 -0.00000 0.00000 -0.00000 2.11160 A49 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 0.00000 0.00000 -0.00000 0.00000 2.08108 A51 2.10562 0.00000 -0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 -0.00000 -0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 -0.00000 -0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 0.00000 0.00000 -0.00000 0.00000 2.10443 A56 2.09123 0.00000 -0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 -0.00000 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A76 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 -0.00000 0.00000 -0.00000 0.00000 2.12474 A78 2.07846 0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 -0.00000 -0.00000 0.00000 0.00000 2.12511 A80 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A81 2.07971 0.00000 0.00000 -0.00000 0.00000 2.07971 A82 2.05467 -0.00000 -0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 -0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14029 -0.00000 -0.00000 0.00000 0.00000 3.14029 A85 3.14339 -0.00000 -0.00000 0.00000 -0.00000 3.14339 D1 -0.00089 0.00000 0.00000 -0.00000 0.00000 -0.00089 D2 3.12150 0.00000 0.00000 -0.00001 -0.00000 3.12150 D3 0.00743 -0.00000 -0.00000 0.00000 -0.00000 0.00742 D4 -3.11002 -0.00000 -0.00000 0.00000 -0.00000 -3.11002 D5 1.18030 0.00000 -0.00002 -0.00001 -0.00003 1.18027 D6 -0.94342 0.00000 -0.00002 -0.00001 -0.00003 -0.94345 D7 -3.03976 -0.00000 -0.00002 -0.00001 -0.00003 -3.03979 D8 0.00775 -0.00000 -0.00000 -0.00000 -0.00000 0.00775 D9 3.08009 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.753487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963339 7.934010 6.651645 2 9 0 -2.033487 10.791875 2.892928 3 9 0 2.330452 9.570824 -0.073263 4 8 0 1.107547 8.410843 4.416132 5 7 0 1.139976 11.152643 5.064381 6 7 0 2.168743 10.875942 5.890100 7 7 0 2.738496 12.508583 4.434587 8 7 0 -0.478876 7.355816 6.488336 9 7 0 3.706991 4.241626 12.056708 10 6 0 3.100269 11.713563 5.476443 11 6 0 1.500046 12.121427 4.200879 12 6 0 -0.086703 10.387088 5.130327 13 6 0 -0.047044 9.169791 4.171173 14 6 0 -1.327764 8.298335 4.357741 15 6 0 -1.293596 7.068913 3.440064 16 6 0 -1.457879 7.852550 5.790811 17 6 0 -2.195266 7.250147 8.027596 18 6 0 -0.874470 7.014125 7.766727 19 6 0 2.936067 4.713955 11.333915 20 6 0 0.108864 6.431822 8.698283 21 6 0 -0.140696 6.388310 10.075664 22 6 0 0.780893 5.823550 10.943001 23 6 0 1.975851 5.299528 10.436793 24 6 0 2.241264 5.346933 9.064418 25 6 0 1.310550 5.910754 8.204369 26 6 0 0.048642 9.668729 2.734310 27 6 0 1.163749 9.371500 1.952160 28 6 0 1.248250 9.869672 0.660848 29 6 0 0.260983 10.664932 0.101220 30 6 0 -0.856143 10.968300 0.872955 31 6 0 -0.940069 10.468412 2.161385 32 1 0 4.072570 11.757416 5.945530 33 1 0 0.833725 12.504665 3.439960 34 1 0 1.010907 8.011571 5.298152 35 1 0 -2.196961 8.913808 4.110618 36 1 0 -2.752087 7.042111 8.928931 37 1 0 -1.053354 6.815328 10.477753 38 1 0 0.587758 5.792833 12.009300 39 1 0 3.170474 4.940986 8.680803 40 1 0 1.505573 5.945947 7.138817 41 1 0 1.961117 8.762119 2.357495 42 1 0 0.371494 11.034054 -0.911217 43 1 0 -1.661412 11.585841 0.492816 44 1 0 -0.929927 11.037471 4.890368 45 1 0 -0.180556 10.044684 6.162649 46 1 0 -0.400347 6.477147 3.649389 47 1 0 -2.176660 6.447444 3.604259 48 1 0 -1.273972 7.375086 2.391701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812481 0.000000 3 F 8.713655 5.416014 0.000000 4 O 4.668726 4.225584 4.795386 0.000000 5 N 5.451257 3.862154 5.505886 2.817578 0.000000 6 N 5.964326 5.162252 6.106650 3.061932 1.347863 7 N 7.638913 5.300530 5.396076 4.410421 2.188717 8 N 2.556079 5.210592 7.473497 2.814933 4.366260 9 N 9.345679 12.642536 13.320338 9.083935 10.160923 10 C 7.241096 5.820611 5.998599 4.000395 2.080186 11 C 6.592611 3.995535 5.046131 3.737488 1.346784 12 C 4.075173 2.993288 5.795367 2.416992 1.447469 13 C 4.023018 2.865488 4.881450 1.403242 2.477609 14 C 2.840746 2.976821 5.885199 2.438608 3.838771 15 C 3.721651 3.835002 5.633538 2.918728 5.023697 16 C 1.736111 4.167575 7.189665 2.963586 4.262296 17 C 1.717803 6.239778 9.565123 5.029757 5.927390 18 C 2.540270 6.274443 8.847241 4.135903 5.337415 19 C 8.191178 11.527699 12.412882 8.053954 9.164590 20 C 3.985440 7.569800 9.577515 4.821898 6.046039 21 C 4.698979 8.635146 10.919509 6.138326 7.032208 22 C 6.073636 9.869583 11.738878 7.028570 7.942691 23 C 6.757473 10.156307 11.350374 6.832466 7.988770 24 C 6.293038 9.274059 10.067096 5.681498 7.135783 25 C 4.977012 7.951059 9.107991 4.543390 6.112776 26 C 5.237060 2.371049 3.619214 2.352039 2.970226 27 C 6.417507 3.622820 2.345904 2.645218 3.585939 28 C 7.574558 4.074608 1.341414 4.031147 4.587902 29 C 7.795015 3.615845 2.347386 4.941261 5.063938 30 C 6.858605 2.344686 3.605920 4.790696 4.646131 31 C 5.538886 1.354749 4.061480 3.675623 3.636227 32 H 8.038722 6.894533 6.636417 4.725460 3.121263 33 H 6.754517 3.384346 4.815636 4.217495 2.135532 34 H 4.199118 4.773209 5.746701 0.972994 3.152403 35 H 2.829162 2.244244 6.199516 3.356499 4.130036 36 H 2.454820 7.142161 10.642654 6.093895 6.854151 37 H 4.420248 8.619928 11.417830 6.630114 7.275136 38 H 6.774909 10.722387 12.778831 8.048624 8.790017 39 H 7.120347 9.737228 9.938546 5.872222 7.469010 40 H 4.915375 7.350887 8.113831 3.694205 5.616639 41 H 6.586028 4.512588 2.588242 2.256095 3.703527 42 H 8.827699 4.507116 2.584710 5.983616 6.025977 43 H 7.277504 2.555261 4.507296 5.756749 5.379093 44 H 4.107108 2.295198 6.117087 3.357882 2.080395 45 H 3.526747 3.831804 6.739162 2.716425 2.043911 46 H 4.207722 4.675067 5.557539 2.569206 5.122017 47 H 3.480705 4.404608 6.602555 3.911533 5.938934 48 H 4.616653 3.535893 4.887656 3.292833 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445116 6.412517 0.000000 9 N 9.187351 11.286155 7.630625 0.000000 10 C 1.319266 1.359560 5.729237 9.974860 0.000000 11 C 2.202693 1.318434 5.644434 11.343541 2.086656 12 C 2.429665 3.600909 3.344637 10.006677 3.469312 13 C 3.282586 4.356163 2.974261 10.028024 4.252069 14 C 4.606272 5.853765 2.479594 10.053842 5.702872 15 C 5.699467 6.843745 3.168287 10.355963 6.710116 16 C 4.722620 6.413077 1.300666 8.886851 5.981886 17 C 6.062990 8.056232 2.307917 7.753810 7.380592 18 C 5.262747 7.371957 1.381134 6.861521 6.567242 19 C 8.257965 10.411340 6.490062 1.157518 9.128606 20 C 5.646166 7.875347 2.466388 5.387253 6.872084 21 C 6.556774 8.807340 3.730866 4.830888 7.746935 22 C 7.279052 9.533170 4.876361 3.507831 8.363911 23 C 7.197639 9.411619 5.083731 2.596176 8.185916 24 C 6.375853 8.542354 4.250996 3.510535 7.358358 25 C 5.544856 7.731859 2.869673 4.834194 6.657121 26 C 3.988884 4.265094 4.440783 11.390526 4.584001 27 C 4.333673 4.299251 5.228584 11.614025 4.653594 28 C 5.404162 4.840020 6.577390 12.945499 5.479039 29 C 6.098787 5.321202 7.231382 14.002412 6.168809 30 C 5.859199 5.289530 6.687666 13.825580 6.115613 31 C 4.871766 4.781379 5.350089 12.581155 5.372554 32 H 2.098721 2.151035 6.354871 9.693671 1.080432 33 H 3.230820 2.148826 6.125860 12.279325 3.148068 34 H 3.145728 4.894224 2.016434 8.195086 4.254640 35 H 5.106456 6.114418 3.321550 10.946519 6.145303 36 H 6.938827 8.957006 3.349986 7.703596 8.245739 37 H 6.922215 9.127494 4.066646 5.637192 8.139926 38 H 8.110617 10.349070 5.836237 3.483979 9.167658 39 H 6.634395 8.688238 4.894494 3.489082 7.492706 40 H 5.128737 7.204246 2.519701 5.651247 6.210631 41 H 4.121972 4.353690 4.999510 10.842402 4.442581 42 H 7.036548 6.029474 8.306981 15.014316 6.979266 43 H 6.656178 5.978980 7.432211 14.713288 6.893943 44 H 3.259955 3.978597 4.038753 10.910588 4.128324 45 H 2.506886 4.192597 2.724899 9.139389 3.744309 46 H 5.565105 6.844493 2.972851 9.620332 6.558390 47 H 6.612048 7.847650 3.467781 10.532183 7.686551 48 H 6.028853 6.828329 4.173124 11.315517 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332645 1.550278 0.000000 14 C 4.757851 2.549512 1.560284 0.000000 15 C 5.823329 3.914570 2.549921 1.534528 0.000000 16 C 5.431437 2.956391 2.519684 1.506435 2.483362 17 C 7.213075 4.762416 4.813719 3.913962 4.678814 18 C 6.666193 4.352938 4.273118 3.670948 4.347261 19 C 10.383304 8.933425 8.947530 8.927208 9.260062 20 C 7.384689 5.330355 5.292968 4.938429 5.479201 21 C 8.371007 6.359992 6.527513 6.144263 6.769312 22 C 9.254007 7.440819 7.598715 7.344158 7.883432 23 C 9.254800 7.635181 7.637345 7.540663 7.923018 24 C 8.372406 6.804386 6.617737 6.603147 6.862492 25 C 7.391638 5.607105 5.360136 5.240019 5.551713 26 C 3.205171 2.505046 1.524031 2.531403 3.009773 27 C 3.568183 3.563116 2.535887 3.625761 3.681618 28 C 4.203049 4.693193 3.806574 4.771998 4.693536 29 C 4.523699 5.048762 4.346820 5.122780 5.147422 30 C 4.237500 4.365210 3.842853 4.415300 4.688990 31 C 3.584152 3.090220 2.554047 3.111836 3.649191 32 H 3.129567 4.454426 5.178356 6.606809 7.553486 33 H 1.081597 2.861583 3.525877 4.817423 5.837199 34 H 4.281843 2.622212 1.931532 2.536926 3.106739 35 H 4.895388 2.768312 2.165949 1.093334 2.160867 36 H 8.138462 5.720362 5.872014 4.950008 5.679399 37 H 8.606607 6.502835 6.806549 6.303108 7.046353 38 H 10.092314 8.299539 8.558215 8.276057 8.865645 39 H 8.626632 7.271528 6.969360 7.084830 7.205646 40 H 6.838718 5.127681 4.648732 4.614750 4.772544 41 H 3.859481 3.810864 2.736482 3.877218 3.825188 42 H 5.346918 6.093337 5.429672 6.175237 6.117884 43 H 4.902182 5.042144 4.687621 5.084944 5.405941 44 H 2.748658 1.091606 2.187453 2.818658 4.240883 45 H 3.314488 1.091668 2.179276 2.761071 4.184081 46 H 5.981097 4.192754 2.765395 2.163005 1.091741 47 H 6.787356 4.713555 3.502546 2.171211 1.092239 48 H 5.787577 4.240500 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610188 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715817 3.026318 2.502250 3.721979 1.400483 22 C 5.972772 4.403667 3.774442 2.455360 2.420821 23 C 6.316136 5.196860 4.265375 1.438658 2.791083 24 C 5.538797 4.937612 3.764482 2.456426 2.420365 25 C 4.154520 3.757122 2.486618 3.724068 1.399826 26 C 3.861388 6.237271 5.764051 10.336354 6.786028 27 C 4.890336 7.259066 6.597025 10.623142 7.434021 28 C 6.140720 8.543342 7.946925 11.972657 8.815746 29 C 6.575366 8.973369 8.566076 12.990137 9.583938 30 C 5.852802 8.173543 7.947323 12.764379 9.096518 31 C 4.503732 6.807730 6.584548 11.501022 7.754054 32 H 6.771838 7.996014 7.091458 8.940732 7.186833 33 H 5.693867 7.604679 7.196171 11.288469 8.065656 34 H 2.522480 4.278922 3.262423 7.142194 3.856187 35 H 2.120273 4.255642 4.327229 9.806261 5.702960 36 H 3.489926 1.079692 2.208382 6.599951 2.934398 37 H 4.817354 2.737937 2.724185 4.589582 2.159709 38 H 6.862701 5.071779 4.650708 2.671082 3.405947 39 H 6.184732 5.877931 4.636271 2.673106 3.405342 40 H 3.772838 4.023316 2.683259 4.600322 2.149140 41 H 4.929961 7.191080 6.352624 9.895164 7.004764 42 H 7.641057 10.040348 9.644634 14.016559 10.657955 43 H 6.484415 8.709544 8.627262 13.634113 9.850252 44 H 3.351604 5.078100 4.946092 9.821001 6.065583 45 H 2.564228 3.917463 3.498410 8.054316 4.423344 46 H 2.756047 4.794576 4.179187 8.561100 5.074710 47 H 2.696661 4.495619 4.398064 9.428284 5.583274 48 H 3.437404 5.712067 5.401926 10.235684 6.524949 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043164 9.094185 9.062687 7.972188 6.755468 27 C 8.751703 9.673146 9.446135 8.242717 7.147618 28 C 10.133500 11.059485 10.815948 9.594855 8.519486 29 C 10.860036 11.885012 11.770829 10.608560 9.453298 30 C 10.304272 11.426030 11.472671 10.406429 9.166405 31 C 8.939913 10.082323 10.183434 9.165276 7.896531 32 H 7.977275 8.427374 8.140761 7.360397 6.849422 33 H 9.076996 10.046677 10.108122 9.211342 8.149026 34 H 5.175498 6.058437 5.889985 4.774812 3.598516 35 H 6.796185 8.068380 8.396182 7.547222 6.170881 36 H 2.926058 4.245387 5.259624 5.274992 4.279016 37 H 1.084880 2.136479 3.387538 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344023 9.150904 8.790041 7.531587 6.537543 42 H 11.939716 12.955286 12.815462 11.634117 10.498759 43 H 11.007174 12.180936 12.313817 11.297221 10.025329 44 H 7.008914 8.169837 8.492959 7.737012 6.502736 45 H 5.355590 6.449350 6.740541 6.029456 4.845761 46 H 6.432132 7.417499 7.287109 6.130092 4.898552 47 H 6.784374 7.936844 8.077412 7.109325 5.797386 48 H 7.829517 8.930536 8.921480 7.809958 6.527721 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555767 5.486423 6.282374 7.062413 7.116596 33 H 3.026025 3.484133 3.852075 3.854845 3.435926 34 H 3.200846 3.615028 5.001347 5.883096 5.640079 35 H 2.739866 4.020298 4.968307 5.018287 4.062166 36 H 7.288110 8.332776 9.610359 10.006594 9.160149 37 H 8.325696 9.172530 10.535561 11.145375 10.466051 38 H 10.066710 10.690401 12.076598 12.870373 12.364808 39 H 8.213293 8.302471 9.607631 10.716247 10.653856 40 H 5.948231 6.225164 7.577990 8.564205 8.370351 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973916 4.898678 4.949040 4.018687 45 H 3.456499 4.470856 5.686997 6.109058 5.412056 46 H 3.350397 3.701927 4.812326 5.528509 5.299697 47 H 4.010669 4.736863 5.666156 6.000050 5.444440 48 H 2.669736 3.181407 3.947204 4.292491 3.923310 31 32 33 34 35 31 C 0.000000 32 H 6.411539 0.000000 33 H 2.987879 4.162497 0.000000 34 H 4.436404 4.881008 4.865405 0.000000 35 H 2.792147 7.124607 4.746482 3.537610 0.000000 36 H 7.798887 8.815369 8.533836 5.318133 5.198803 37 H 9.084043 8.440402 9.244466 5.702669 6.800872 38 H 11.008030 9.191816 10.887735 7.081056 8.937802 39 H 9.484293 7.399947 9.494002 5.053172 8.091926 40 H 7.156025 6.464255 7.559743 2.810613 5.629116 41 H 3.371464 5.128746 4.055784 3.180202 4.515093 42 H 3.388367 7.825356 4.616177 6.935454 6.025880 43 H 2.133800 7.914548 3.969332 6.558045 4.529356 44 H 2.787701 5.163009 2.714187 3.617899 2.592939 45 H 4.094694 4.590172 3.807008 2.510077 3.091213 46 H 4.293676 7.291124 6.156116 2.657915 3.062330 47 H 4.447385 8.528202 6.766043 3.933999 2.517888 48 H 3.119809 7.773032 5.643918 3.751433 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309973 0.000000 38 H 4.712104 2.466653 0.000000 39 H 6.289120 4.958116 4.298251 0.000000 40 H 4.746973 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877817 10.191178 7.486510 5.567710 42 H 11.068915 12.228511 13.944781 11.703273 9.590517 43 H 9.643811 11.082712 13.086141 11.599325 9.274025 44 H 5.966001 7.004327 8.971554 8.267273 6.075426 45 H 4.824990 5.459912 7.269928 6.604410 4.538236 46 H 5.807188 6.867848 8.445871 6.358119 4.011336 47 H 5.388588 6.974387 8.872160 7.525460 5.128688 48 H 6.710520 8.108406 9.923093 8.076556 5.683610 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466632 5.945763 4.491575 0.000000 45 H 4.550927 7.164021 6.059299 1.779292 0.000000 46 H 3.530807 6.493093 6.136203 4.755737 4.369451 47 H 4.902381 6.922399 6.029070 4.927146 4.844577 48 H 3.520062 5.196621 4.635335 4.446883 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722975 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1208425443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000021 0.000021 -0.000023 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= 0.000076 -0.000015 0.000008 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2726. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3096 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2726. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2583 450. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000053 -0.000004351 -0.000002177 2 9 -0.000001183 -0.000001776 -0.000000550 3 9 0.000002045 0.000004327 0.000001451 4 8 0.000000738 0.000001332 0.000000510 5 7 -0.000002895 0.000001170 0.000001493 6 7 -0.000003029 0.000002177 0.000001931 7 7 -0.000003825 0.000003129 0.000002820 8 7 0.000000545 -0.000001300 -0.000000962 9 7 0.000001182 0.000001683 0.000000371 10 6 -0.000003722 0.000003193 0.000002816 11 6 -0.000003737 0.000001661 0.000002002 12 6 -0.000002038 -0.000000505 0.000000366 13 6 -0.000000193 0.000000243 -0.000000092 14 6 0.000001003 -0.000001452 -0.000000977 15 6 0.000002947 -0.000001144 -0.000001410 16 6 0.000000895 -0.000002306 -0.000001168 17 6 -0.000000016 -0.000003943 -0.000001804 18 6 0.000000583 -0.000002250 -0.000001462 19 6 0.000001414 0.000000600 0.000000402 20 6 0.000000580 -0.000001477 -0.000000832 21 6 -0.000000250 -0.000002329 -0.000001177 22 6 -0.000000199 -0.000001431 -0.000000648 23 6 0.000000777 0.000000241 -0.000000288 24 6 0.000001707 0.000001003 -0.000000293 25 6 0.000001384 0.000000286 -0.000000441 26 6 0.000000317 0.000000605 0.000000206 27 6 0.000000941 0.000002221 0.000000807 28 6 0.000001037 0.000002810 0.000001191 29 6 0.000000701 0.000001866 0.000000662 30 6 -0.000000227 0.000000302 0.000000221 31 6 -0.000000288 -0.000000384 0.000000047 32 1 -0.000004065 0.000004211 0.000003314 33 1 -0.000003510 0.000001360 0.000001693 34 1 0.000000656 0.000000766 0.000000096 35 1 0.000000294 -0.000002543 -0.000001330 36 1 -0.000000288 -0.000004879 -0.000002284 37 1 -0.000000921 -0.000003503 -0.000001424 38 1 -0.000000582 -0.000002139 -0.000000798 39 1 0.000002433 0.000002201 0.000000358 40 1 0.000002081 0.000000811 -0.000000215 41 1 0.000001479 0.000003041 0.000000986 42 1 0.000000725 0.000002378 0.000000930 43 1 -0.000000739 -0.000000490 -0.000000049 44 1 -0.000002588 -0.000001248 0.000000247 45 1 -0.000002161 -0.000000888 0.000000199 46 1 0.000003431 -0.000000191 -0.000001184 47 1 0.000003500 -0.000002300 -0.000002210 48 1 0.000003116 -0.000000787 -0.000001342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004879 RMS 0.000001856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000125 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -1.23D-11 DEPred=-2.75D-11 R= 4.46D-01 Trust test= 4.46D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.52984913D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 -0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000376 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-9.111055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963367 7.933945 6.651619 2 9 0 -2.033476 10.791914 2.892956 3 9 0 2.330405 9.570798 -0.073293 4 8 0 1.107532 8.410822 4.416116 5 7 0 1.140008 11.152602 5.064397 6 7 0 2.168753 10.875884 5.890136 7 7 0 2.738576 12.508491 4.434611 8 7 0 -0.478884 7.355827 6.488330 9 7 0 3.707030 4.241751 12.056733 10 6 0 3.100309 11.713473 5.476484 11 6 0 1.500119 12.121364 4.200887 12 6 0 -0.086690 10.387076 5.130331 13 6 0 -0.047052 9.169784 4.171167 14 6 0 -1.327782 8.298343 4.357735 15 6 0 -1.293635 7.068930 3.440045 16 6 0 -1.457893 7.852543 5.790802 17 6 0 -2.195288 7.250087 8.027569 18 6 0 -0.874482 7.014108 7.766713 19 6 0 2.936097 4.714053 11.333932 20 6 0 0.108861 6.431830 8.698276 21 6 0 -0.140736 6.388256 10.075649 22 6 0 0.780863 5.823524 10.942993 23 6 0 1.975869 5.299594 10.436801 24 6 0 2.241317 5.347060 9.064435 25 6 0 1.310592 5.910851 8.204379 26 6 0 0.048630 9.668732 2.734307 27 6 0 1.163722 9.371485 1.952142 28 6 0 1.248218 9.869665 0.660833 29 6 0 0.260962 10.664951 0.101223 30 6 0 -0.856150 10.968335 0.872972 31 6 0 -0.940071 10.468438 2.161399 32 1 0 4.072604 11.757307 5.945585 33 1 0 0.833820 12.504611 3.439953 34 1 0 1.010893 8.011550 5.298136 35 1 0 -2.196973 8.913828 4.110626 36 1 0 -2.752114 7.042025 8.928896 37 1 0 -1.053432 6.815202 10.477727 38 1 0 0.587699 5.792759 12.009285 39 1 0 3.170564 4.941184 8.680832 40 1 0 1.505644 5.946091 7.138834 41 1 0 1.961081 8.762084 2.357463 42 1 0 0.371469 11.034078 -0.911212 43 1 0 -1.661409 11.585896 0.492847 44 1 0 -0.929899 11.037478 4.890379 45 1 0 -0.180551 10.044662 6.162649 46 1 0 -0.400391 6.477151 3.649357 47 1 0 -2.176705 6.447469 3.604240 48 1 0 -1.274017 7.375114 2.391685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812508 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668737 4.225582 4.795388 0.000000 5 N 5.451304 3.862156 5.505907 2.817567 0.000000 6 N 5.964354 5.162254 6.106707 3.061937 1.347863 7 N 7.638962 5.300548 5.396095 4.410389 2.188717 8 N 2.556079 5.210582 7.473493 2.814925 4.366222 9 N 9.345681 12.642502 13.320336 9.083919 10.160818 10 C 7.241129 5.820622 5.998652 4.000381 2.080186 11 C 6.592668 3.995549 5.046125 3.737455 1.346785 12 C 4.075222 2.993278 5.795374 2.416991 1.447469 13 C 4.023038 2.865485 4.881450 1.403242 2.477608 14 C 2.840744 2.976824 5.885192 2.438609 3.838770 15 C 3.721621 3.835007 5.633521 2.918731 5.023696 16 C 1.736112 4.167578 7.189660 2.963586 4.262294 17 C 1.717803 6.239790 9.565123 5.029764 5.927413 18 C 2.540271 6.274440 8.847240 4.135903 5.337398 19 C 8.191180 11.527668 12.412881 8.053939 9.164492 20 C 3.985440 7.569787 9.577515 4.821893 6.045993 21 C 4.698976 8.635146 10.919529 6.138344 7.032208 22 C 6.073633 9.869574 11.738897 7.028581 7.942666 23 C 6.757474 10.156280 11.350373 6.832453 7.988685 24 C 6.293043 9.274020 10.067073 5.681459 7.135650 25 C 4.977017 7.951024 9.107968 4.543350 6.112654 26 C 5.237074 2.371049 3.619214 2.352040 2.970235 27 C 6.417512 3.622819 2.345904 2.645221 3.585955 28 C 7.574562 4.074608 1.341414 4.031149 4.587921 29 C 7.795023 3.615845 2.347386 4.941263 5.063954 30 C 6.858619 2.344687 3.605920 4.790698 4.646143 31 C 5.538904 1.354749 4.061480 3.675623 3.636236 32 H 8.038747 6.894544 6.636488 4.725451 3.121262 33 H 6.754584 3.384364 4.815591 4.217453 2.135532 34 H 4.199129 4.773206 5.746704 0.972994 3.152382 35 H 2.829166 2.244250 6.199511 3.356500 4.130040 36 H 2.454819 7.142176 10.642655 6.093903 6.854182 37 H 4.420242 8.619946 11.417867 6.630151 7.275188 38 H 6.774904 10.722386 12.778861 8.048646 8.790019 39 H 7.120353 9.737175 9.938506 5.872163 7.468833 40 H 4.915384 7.350840 8.113785 3.694129 5.616470 41 H 6.586029 4.512587 2.588241 2.256098 3.703543 42 H 8.827705 4.507117 2.584711 5.983618 6.025995 43 H 7.277521 2.555262 4.507296 5.756750 5.379103 44 H 4.107174 2.295187 6.117088 3.357882 2.080397 45 H 3.526795 3.831789 6.739171 2.716426 2.043910 46 H 4.207692 4.675071 5.557520 2.569209 5.122013 47 H 3.480656 4.404616 6.602536 3.911535 5.938933 48 H 4.616626 3.535898 4.887638 3.292838 5.219227 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445067 6.412468 0.000000 9 N 9.187216 11.285993 7.630626 0.000000 10 C 1.319265 1.359560 5.729183 9.974690 0.000000 11 C 2.202693 1.318434 5.644395 11.343416 2.086656 12 C 2.429663 3.600910 3.344614 10.006617 3.469311 13 C 3.282594 4.356155 2.974250 10.028001 4.252069 14 C 4.606270 5.853761 2.479596 10.053847 5.702868 15 C 5.699472 6.843735 3.168307 10.356008 6.710113 16 C 4.722608 6.413069 1.300666 8.886852 5.981872 17 C 6.062993 8.056251 2.307917 7.753812 7.380597 18 C 5.262712 7.371929 1.381135 6.861522 6.567203 19 C 8.257838 10.411192 6.490063 1.157518 9.128448 20 C 5.646098 7.875281 2.466389 5.387254 6.872006 21 C 6.556757 8.807328 3.730870 4.830889 7.746911 22 C 7.279007 9.533124 4.876365 3.507831 8.363854 23 C 7.197526 9.411493 5.083732 2.596176 8.185778 24 C 6.375683 8.542168 4.250994 3.510537 7.358157 25 C 5.544701 7.731697 2.869670 4.834195 6.656946 26 C 3.988909 4.265100 4.440776 11.390507 4.584021 27 C 4.333717 4.299259 5.228578 11.614015 4.653629 28 C 5.404209 4.840039 6.577385 12.945490 5.479084 29 C 6.098826 5.321228 7.231377 14.002397 6.168851 30 C 5.859226 5.289556 6.687660 13.825558 6.115646 31 C 4.871784 4.781396 5.350082 12.581129 5.372576 32 H 2.098720 2.151035 6.354812 9.693469 1.080432 33 H 3.230820 2.148826 6.125828 12.279214 3.148068 34 H 3.145713 4.894184 2.016425 8.195070 4.254610 35 H 5.106456 6.114426 3.321547 10.946514 6.145306 36 H 6.938838 8.957038 3.349986 7.703600 8.245753 37 H 6.922255 9.127547 4.066653 5.637191 8.139968 38 H 8.110603 10.349059 5.836242 3.483979 9.167637 39 H 6.634174 8.687988 4.894490 3.489084 7.492442 40 H 5.128530 7.204029 2.519695 5.651248 6.210400 41 H 4.122021 4.353689 4.999505 10.842397 4.442615 42 H 7.036590 6.029504 8.306977 15.014302 6.979313 43 H 6.656200 5.979009 7.432205 14.713262 6.893974 44 H 3.259950 3.978606 4.038740 10.910530 4.128325 45 H 2.506876 4.192597 2.724867 9.139327 3.744303 46 H 5.565110 6.844472 2.972878 9.620389 6.558382 47 H 6.612049 7.847642 3.467807 10.532244 7.686545 48 H 6.028866 6.828324 4.173142 11.315562 6.889998 11 12 13 14 15 11 C 0.000000 12 C 2.527763 0.000000 13 C 3.332633 1.550279 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823318 3.914572 2.549921 1.534528 0.000000 16 C 5.431436 2.956396 2.519685 1.506435 2.483362 17 C 7.213105 4.762445 4.813730 3.913961 4.678800 18 C 6.666177 4.352935 4.273117 3.670949 4.347269 19 C 10.383190 8.933370 8.947509 8.927212 9.260104 20 C 7.384640 5.330332 5.292959 4.938431 5.479223 21 C 8.371007 6.360004 6.527525 6.144269 6.769322 22 C 9.253978 7.440813 7.598719 7.344163 7.883451 23 C 9.254702 7.635132 7.637327 7.540666 7.923055 24 C 8.372256 6.804304 6.617698 6.603147 6.862542 25 C 7.391505 5.607027 5.360097 5.240019 5.551759 26 C 3.205165 2.505047 1.524031 2.531402 3.009769 27 C 3.568172 3.563122 2.535888 3.625755 3.681605 28 C 4.203045 4.693198 3.806574 4.771993 4.693523 29 C 4.523704 5.048763 4.346820 5.122777 5.147414 30 C 4.237511 4.365207 3.842852 4.415300 4.688989 31 C 3.584160 3.090216 2.554046 3.111836 3.649192 32 H 3.129567 4.454424 5.178358 6.606804 7.553484 33 H 1.081597 2.861585 3.525858 4.817420 5.837181 34 H 4.281807 2.622207 1.931531 2.536928 3.106748 35 H 4.895398 2.768312 2.165950 1.093334 2.160867 36 H 8.138504 5.720397 5.872027 4.950006 5.679381 37 H 8.606666 6.502885 6.806582 6.303116 7.046350 38 H 10.092316 8.299552 8.558230 8.276064 8.865659 39 H 8.626429 7.271416 6.969304 7.084828 7.205708 40 H 6.838535 5.127569 4.648668 4.614748 4.772606 41 H 3.859464 3.810874 2.736483 3.877210 3.825170 42 H 5.346924 6.093338 5.429671 6.175234 6.117877 43 H 4.902198 5.042139 4.687620 5.084946 5.405943 44 H 2.748671 1.091605 2.187456 2.818667 4.240890 45 H 3.314492 1.091668 2.179274 2.761065 4.184078 46 H 5.981076 4.192756 2.765395 2.163005 1.091741 47 H 6.787349 4.713556 3.502546 2.171211 1.092239 48 H 5.787567 4.240500 2.809420 2.172694 1.092333 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738447 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229741 0.000000 21 C 4.715819 3.026312 2.502250 3.721980 1.400483 22 C 5.972773 4.403663 3.774442 2.455361 2.420822 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937617 3.764483 2.456427 2.420366 25 C 4.154519 3.757128 2.486619 3.724069 1.399826 26 C 3.861388 6.237278 5.764050 10.336337 6.786021 27 C 4.890333 7.259070 6.597024 10.623133 7.434018 28 C 6.140717 8.543345 7.946924 11.972649 8.815744 29 C 6.575364 8.973374 8.566074 12.990123 9.583933 30 C 5.852803 8.173551 7.947321 12.764359 9.096511 31 C 4.503733 6.807739 6.584546 11.500999 7.754045 32 H 6.771819 7.996009 7.091410 8.940545 7.186742 33 H 5.693872 7.604719 7.196164 11.288369 8.065618 34 H 2.522481 4.278929 3.262423 7.142180 3.856181 35 H 2.120273 4.255642 4.327227 9.806257 5.702957 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817357 2.737925 2.724185 4.589582 2.159710 38 H 6.862703 5.071773 4.650708 2.671083 3.405948 39 H 6.184731 5.877938 4.636272 2.673107 3.405343 40 H 3.772837 4.023326 2.683261 4.600321 2.149141 41 H 4.929955 7.191081 6.352623 9.895160 7.004763 42 H 7.641055 10.040351 9.644633 14.016547 10.657951 43 H 6.484417 8.709553 8.627261 13.634090 9.850244 44 H 3.351620 5.078141 4.946098 9.820948 6.065567 45 H 2.564227 3.917492 3.498402 8.054257 4.423315 46 H 2.756048 4.794562 4.179199 8.561154 5.074739 47 H 2.696660 4.495595 4.398073 9.428340 5.583301 48 H 3.437404 5.712054 5.401933 10.235726 6.524969 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399562 0.000000 24 C 2.789412 2.426711 1.398609 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043176 9.094191 9.062673 7.972154 6.755435 27 C 8.751721 9.673159 9.446127 8.242688 7.147588 28 C 10.133517 11.059498 10.815942 9.594828 8.519460 29 C 10.860048 11.885020 11.770818 10.608532 9.453271 30 C 10.304281 11.426032 11.472654 10.406397 9.166376 31 C 8.939920 10.082323 10.183415 9.165241 7.896499 32 H 7.977240 8.427302 8.140600 7.360169 6.849226 33 H 9.077005 10.046658 10.108038 9.211209 8.148910 34 H 5.175516 6.058448 5.889972 4.774773 3.598473 35 H 6.796184 8.068378 8.396177 7.547217 6.170875 36 H 2.926047 4.245381 5.259626 5.275001 4.279026 37 H 1.084880 2.136477 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154747 3.406647 3.874769 39 H 3.873530 3.406842 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146623 1.083823 41 H 8.344044 9.150922 8.790037 7.531559 6.537514 42 H 11.939729 12.955295 12.815452 11.634090 10.498734 43 H 11.007179 12.180935 12.313798 11.297188 10.025301 44 H 7.008928 8.169833 8.492915 7.736938 6.502669 45 H 5.355600 6.449342 6.740489 6.029367 4.845675 46 H 6.432149 7.417528 7.287157 6.130155 4.898610 47 H 6.784379 7.936864 8.077461 7.109398 5.797454 48 H 7.829528 8.930556 8.921515 7.810004 6.527762 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381814 2.720081 2.392786 1.384552 32 H 5.555791 5.486468 6.282432 7.062466 7.116635 33 H 3.025999 3.484091 3.852035 3.854820 3.435918 34 H 3.200847 3.615031 5.001349 5.883098 5.640080 35 H 2.739866 4.020295 4.968303 5.018285 4.062168 36 H 7.288120 8.332781 9.610363 10.006599 9.160158 37 H 8.325727 9.172565 10.535595 11.145405 10.466076 38 H 10.066726 10.690426 12.076623 12.870391 12.364819 39 H 8.213242 8.302424 9.607587 10.716202 10.653809 40 H 5.948177 6.225111 7.577942 8.564161 8.370307 41 H 2.149765 1.082329 2.147898 3.406160 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734891 3.973917 4.898678 4.949034 4.018678 45 H 3.456498 4.470862 5.687002 6.109057 5.412050 46 H 3.350392 3.701912 4.812312 5.528500 5.299695 47 H 4.010665 4.736850 5.666143 6.000042 5.444439 48 H 2.669732 3.181393 3.947190 4.292482 3.923307 31 32 33 34 35 31 C 0.000000 32 H 6.411564 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436403 4.880979 4.865366 0.000000 35 H 2.792150 7.124608 4.746496 3.537611 0.000000 36 H 7.798898 8.815373 8.533889 5.318141 5.198803 37 H 9.084068 8.440436 9.244531 5.702706 6.800875 38 H 11.008039 9.191781 10.887745 7.081077 8.937801 39 H 9.484243 7.399647 9.493819 5.053114 8.091918 40 H 7.155977 6.464004 7.559580 2.810529 5.629110 41 H 3.371464 5.128792 4.055738 3.180206 4.515088 42 H 3.388367 7.825416 4.616153 6.935455 6.025879 43 H 2.133801 7.914584 3.969337 6.558044 4.529360 44 H 2.787694 5.163007 2.714206 3.617897 2.592949 45 H 4.094687 4.590163 3.807016 2.510073 3.091204 46 H 4.293675 7.291118 6.156086 2.657927 3.062331 47 H 4.447386 8.528196 6.766034 3.934007 2.517888 48 H 3.119809 7.773041 5.643897 3.751442 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309945 0.000000 38 H 4.712093 2.466652 0.000000 39 H 6.289133 4.958117 4.298252 0.000000 40 H 4.746989 4.295630 4.958571 2.481845 0.000000 41 H 8.267801 8.877856 10.191209 7.486462 5.567652 42 H 11.068920 12.228541 13.944800 11.703231 9.590475 43 H 9.643823 11.082734 13.086148 11.599279 9.273984 44 H 5.966049 7.004380 8.971567 8.267172 6.075331 45 H 4.825027 5.459966 7.269941 6.604294 4.538114 46 H 5.807169 6.867851 8.445893 6.358196 4.011414 47 H 5.388557 6.974366 8.872167 7.525554 5.128784 48 H 6.710502 8.108405 9.923108 8.076613 5.683665 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945757 4.491565 0.000000 45 H 4.550938 7.164020 6.059290 1.779292 0.000000 46 H 3.530787 6.493085 6.136204 4.755744 4.369451 47 H 4.902363 6.922390 6.029074 4.927155 4.844572 48 H 3.520044 5.196612 4.635337 4.446887 4.747876 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367493 0.0722982 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1221142208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000009 -0.000025 0.000030 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2791 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000361 -0.000004337 -0.000002192 2 9 -0.000001250 -0.000001787 -0.000000702 3 9 0.000002137 0.000004361 0.000001402 4 8 0.000000778 0.000001116 0.000000125 5 7 -0.000003242 0.000001372 0.000001209 6 7 -0.000002673 0.000001876 0.000001624 7 7 -0.000003883 0.000002703 0.000002925 8 7 0.000000630 -0.000001381 -0.000000757 9 7 0.000001066 0.000001653 0.000000222 10 6 -0.000003502 0.000003699 0.000003016 11 6 -0.000004139 0.000001548 0.000002369 12 6 -0.000001802 -0.000000771 0.000000315 13 6 -0.000000470 0.000000539 0.000000177 14 6 0.000001413 -0.000001618 -0.000001002 15 6 0.000002821 -0.000001044 -0.000001227 16 6 0.000000153 -0.000002368 -0.000001398 17 6 -0.000000114 -0.000003846 -0.000001852 18 6 0.000000435 -0.000002344 -0.000001166 19 6 0.000000991 0.000000932 0.000000095 20 6 0.000000680 -0.000001452 -0.000000749 21 6 -0.000000070 -0.000002347 -0.000001255 22 6 0.000000544 -0.000001642 -0.000001016 23 6 0.000000852 0.000000145 -0.000000159 24 6 0.000001408 0.000000928 0.000000432 25 6 0.000001482 0.000000177 -0.000000264 26 6 0.000000345 0.000000547 0.000000199 27 6 0.000001299 0.000002089 0.000000723 28 6 0.000000719 0.000002890 0.000001344 29 6 0.000000823 0.000001878 0.000000480 30 6 -0.000000153 0.000000173 0.000000362 31 6 -0.000000560 -0.000000113 -0.000000073 32 1 -0.000004012 0.000004253 0.000003346 33 1 -0.000003450 0.000001392 0.000001651 34 1 0.000000602 0.000000940 0.000000158 35 1 0.000000312 -0.000002403 -0.000001386 36 1 -0.000000201 -0.000004879 -0.000002366 37 1 -0.000000912 -0.000003392 -0.000001427 38 1 -0.000000532 -0.000002070 -0.000000911 39 1 0.000002258 0.000002162 0.000000391 40 1 0.000002002 0.000000767 -0.000000347 41 1 0.000001527 0.000003091 0.000001050 42 1 0.000000714 0.000002339 0.000001018 43 1 -0.000000742 -0.000000559 -0.000000022 44 1 -0.000002648 -0.000001195 0.000000034 45 1 -0.000002138 -0.000000707 0.000000453 46 1 0.000003502 -0.000000177 -0.000001229 47 1 0.000003470 -0.000002331 -0.000002202 48 1 0.000003170 -0.000000809 -0.000001416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004879 RMS 0.000001860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000619 RMS 0.000000129 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= 3.05D-11 DEPred=-9.11D-11 R=-3.34D-01 Trust test=-3.34D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.46562206D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616934D-03 Quartic linear search produced a step of -0.69508. Iteration 1 RMS(Cart)= 0.00005211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06283 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 0.00000 -0.00000 2.04032 R31 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 -0.00000 -0.00000 1.91388 A4 2.10638 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 0.00000 1.78654 A8 1.95550 0.00000 -0.00000 0.00000 -0.00000 1.95550 A9 2.00829 -0.00000 -0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94488 0.00000 0.00000 -0.00000 0.00000 1.94489 A16 1.90658 -0.00000 -0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 -0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 -0.00000 -0.00000 0.00000 -0.00000 1.93007 A19 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 0.00000 -0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 0.00000 1.91530 A22 1.93096 -0.00000 -0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 -0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 -0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 -0.00000 0.00000 0.00000 1.90483 A26 1.92529 0.00000 0.00000 -0.00000 0.00000 1.92529 A27 1.93659 0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 0.00000 -0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 -0.00000 0.00000 0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 0.00000 0.00000 -0.00000 0.00000 1.90103 A37 1.89784 -0.00000 -0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 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0.00000 2.09061 A58 2.09327 0.00000 -0.00000 0.00000 -0.00000 2.09327 A59 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 -0.00000 -0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 -0.00000 0.00000 0.00000 2.10357 A63 2.10432 -0.00000 -0.00000 0.00000 -0.00000 2.10432 A64 2.08205 -0.00000 -0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 -0.00000 -0.00000 0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 -0.00000 0.00000 2.12996 A68 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 -0.00000 -0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 0.00000 0.00000 -0.00000 0.00000 2.10149 A72 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 A76 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D28 0.01200 -0.00000 -0.00000 0.00000 -0.00000 0.01200 D29 3.13940 -0.00000 -0.00001 0.00000 -0.00000 3.13939 D30 0.92583 0.00000 0.00001 0.00001 0.00002 0.92585 D31 3.05519 -0.00000 0.00001 0.00001 0.00002 3.05520 D32 -1.11245 0.00000 0.00001 0.00001 0.00002 -1.11243 D33 3.05001 -0.00000 0.00001 0.00001 0.00001 3.05002 D34 -1.10382 -0.00000 0.00001 0.00001 0.00001 -1.10380 D35 1.01174 0.00000 0.00001 0.00001 0.00002 1.01175 D36 -1.12799 0.00000 0.00001 0.00001 0.00002 -1.12798 D37 1.00137 -0.00000 0.00001 0.00001 0.00001 1.00138 D38 3.11692 0.00000 0.00001 0.00001 0.00002 3.11693 D39 -0.99848 0.00000 0.00000 0.00001 0.00001 -0.99847 D40 1.12453 0.00000 0.00000 0.00000 0.00001 1.12454 D41 -3.09428 0.00000 0.00000 0.00001 0.00001 -3.09427 D42 -3.11853 0.00000 0.00000 0.00001 0.00001 -3.11852 D43 -0.99552 -0.00000 0.00000 0.00001 0.00001 -0.99551 D44 1.06886 0.00000 0.00000 0.00001 0.00001 1.06887 D45 1.06138 -0.00000 0.00000 0.00001 0.00001 1.06139 D46 -3.09879 -0.00000 0.00000 0.00000 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0.00000 0.00449 D83 0.00927 0.00000 0.00000 -0.00000 0.00000 0.00927 D84 -3.13925 -0.00000 0.00000 0.00000 0.00000 -3.13924 D85 0.00699 -0.00000 -0.00000 0.00000 0.00000 0.00699 D86 3.13873 -0.00000 -0.00000 -0.00000 -0.00000 3.13873 D87 -3.11452 -0.00000 0.00000 0.00000 0.00000 -3.11452 D88 0.01723 0.00000 0.00000 0.00000 0.00000 0.01723 D89 3.14015 0.00000 0.00000 -0.00000 0.00000 3.14015 D90 0.00214 0.00000 0.00000 -0.00000 0.00000 0.00214 D91 0.00833 0.00000 0.00000 -0.00000 0.00000 0.00833 D92 -3.12969 0.00000 0.00000 -0.00000 0.00000 -3.12969 D93 3.13972 0.00000 -0.00000 0.00000 -0.00000 3.13972 D94 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 D95 -0.00546 0.00000 -0.00000 -0.00000 -0.00000 -0.00546 D96 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00031 -0.00000 -0.00000 0.00000 0.00000 -0.00031 D98 -3.13493 0.00000 0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 -0.00000 -0.00000 0.00000 0.00000 3.13849 D100 0.00387 0.00000 -0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 0.00000 -0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 -0.00000 0.00000 -0.00000 0.02451 D103 -0.00061 0.00000 -0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10530 -0.00000 0.00000 -0.00000 0.00000 3.10530 D107 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 -0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 0.00000 0.00000 0.00205 D111 0.00938 0.00000 -0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 -0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 -0.00000 0.00000 3.13847 D117 -0.00019 0.00000 -0.00000 0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 -0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13042 0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.428327D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963342 7.934009 6.651643 2 9 0 -2.033480 10.791891 2.892940 3 9 0 2.330437 9.570814 -0.073272 4 8 0 1.107545 8.410839 4.416129 5 7 0 1.139983 11.152638 5.064381 6 7 0 2.168754 10.875931 5.890092 7 7 0 2.738506 12.508571 4.434577 8 7 0 -0.478879 7.355814 6.488335 9 7 0 3.706997 4.241653 12.056717 10 6 0 3.100282 11.713548 5.476431 11 6 0 1.500052 12.121420 4.200876 12 6 0 -0.086698 10.387085 5.130331 13 6 0 -0.047044 9.169790 4.171173 14 6 0 -1.327765 8.298336 4.357740 15 6 0 -1.293594 7.068913 3.440065 16 6 0 -1.457881 7.852550 5.790811 17 6 0 -2.195271 7.250141 8.027593 18 6 0 -0.874474 7.014120 7.766725 19 6 0 2.936069 4.713973 11.333921 20 6 0 0.108859 6.431819 8.698283 21 6 0 -0.140712 6.388287 10.075661 22 6 0 0.780878 5.823533 10.943000 23 6 0 1.975850 5.299538 10.436797 24 6 0 2.241274 5.346963 9.064424 25 6 0 1.310558 5.910776 8.204374 26 6 0 0.048640 9.668731 2.734311 27 6 0 1.163742 9.371495 1.952156 28 6 0 1.248240 9.869670 0.660844 29 6 0 0.260977 10.664939 0.101222 30 6 0 -0.856144 10.968312 0.872962 31 6 0 -0.940067 10.468422 2.161392 32 1 0 4.072586 11.757397 5.945511 33 1 0 0.833728 12.504662 3.439962 34 1 0 1.010902 8.011559 5.298146 35 1 0 -2.196962 8.913806 4.110615 36 1 0 -2.752094 7.042103 8.928926 37 1 0 -1.053382 6.815284 10.477747 38 1 0 0.587733 5.792800 12.009296 39 1 0 3.170496 4.941038 8.680813 40 1 0 1.505591 5.945986 7.138824 41 1 0 1.961107 8.762108 2.357486 42 1 0 0.371487 11.034062 -0.911214 43 1 0 -1.661409 11.585861 0.492829 44 1 0 -0.929921 11.037470 4.890379 45 1 0 -0.180544 10.044677 6.162652 46 1 0 -0.400345 6.477147 3.649393 47 1 0 -2.176658 6.447443 3.604259 48 1 0 -1.273968 7.375084 2.391702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812482 0.000000 3 F 8.713651 5.416014 0.000000 4 O 4.668727 4.225583 4.795386 0.000000 5 N 5.451262 3.862145 5.505890 2.817577 0.000000 6 N 5.964334 5.162243 6.106651 3.061929 1.347863 7 N 7.638919 5.300518 5.396076 4.410417 2.188717 8 N 2.556078 5.210592 7.473498 2.814935 4.366261 9 N 9.345680 12.642527 13.320342 9.083933 10.160907 10 C 7.241103 5.820600 5.998597 4.000390 2.080186 11 C 6.592614 3.995522 5.046134 3.737487 1.346784 12 C 4.075176 2.993283 5.795370 2.416991 1.447469 13 C 4.023019 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885194 2.438607 3.838771 15 C 3.721650 3.835015 5.633529 2.918722 5.023695 16 C 1.736111 4.167576 7.189663 2.963587 4.262298 17 C 1.717803 6.239778 9.565122 5.029760 5.927397 18 C 2.540270 6.274442 8.847242 4.135906 5.337419 19 C 8.191179 11.527691 12.412886 8.053953 9.164577 20 C 3.985440 7.569798 9.577518 4.821901 6.046039 21 C 4.698978 8.635147 10.919519 6.138335 7.032222 22 C 6.073635 9.869582 11.738888 7.028578 7.942700 23 C 6.757474 10.156300 11.350378 6.832465 7.988761 24 C 6.293041 9.274049 10.067093 5.681490 7.135759 25 C 4.977014 7.951050 9.107988 4.543382 6.112754 26 C 5.237059 2.371049 3.619213 2.352039 2.970225 27 C 6.417505 3.622820 2.345904 2.645219 3.585942 28 C 7.574555 4.074608 1.341414 4.031147 4.587904 29 C 7.795013 3.615845 2.347386 4.941262 5.063936 30 C 6.858603 2.344686 3.605920 4.790697 4.646126 31 C 5.538885 1.354749 4.061480 3.675623 3.636221 32 H 8.038731 6.894522 6.636412 4.725454 3.121263 33 H 6.754518 3.384332 4.815642 4.217495 2.135532 34 H 4.199118 4.773208 5.746701 0.972994 3.152409 35 H 2.829163 2.244251 6.199509 3.356499 4.130041 36 H 2.454820 7.142159 10.642654 6.093898 6.854157 37 H 4.420245 8.619935 11.417844 6.630129 7.275165 38 H 6.774907 10.722388 12.778844 8.048634 8.790034 39 H 7.120350 9.737213 9.938538 5.872207 7.468972 40 H 4.915379 7.350874 8.113820 3.694186 5.616602 41 H 6.586026 4.512588 2.588241 2.256096 3.703533 42 H 8.827696 4.507116 2.584710 5.983616 6.025975 43 H 7.277503 2.555261 4.507296 5.756749 5.379086 44 H 4.107106 2.295194 6.117095 3.357882 2.080395 45 H 3.526755 3.831803 6.739164 2.716421 2.043911 46 H 4.207720 4.675079 5.557534 2.569199 5.122013 47 H 3.480704 4.404623 6.602544 3.911528 5.938933 48 H 4.616653 3.535911 4.887644 3.292826 5.219223 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445119 6.412519 0.000000 9 N 9.187333 11.286138 7.630625 0.000000 10 C 1.319265 1.359560 5.729240 9.974842 0.000000 11 C 2.202693 1.318435 5.644434 11.343525 2.086656 12 C 2.429665 3.600910 3.344636 10.006662 3.469312 13 C 3.282585 4.356160 2.974261 10.028019 4.252066 14 C 4.606273 5.853763 2.479594 10.053842 5.702871 15 C 5.699463 6.843739 3.168283 10.355964 6.710109 16 C 4.722624 6.413078 1.300666 8.886851 5.981888 17 C 6.063001 8.056240 2.307917 7.753812 7.380603 18 C 5.262754 7.371963 1.381134 6.861522 6.567249 19 C 8.257952 10.411327 6.490062 1.157518 9.128593 20 C 5.646169 7.875350 2.466388 5.387254 6.872088 21 C 6.556795 8.807360 3.730867 4.830889 7.746958 22 C 7.279066 9.533185 4.876363 3.507831 8.363928 23 C 7.197631 9.411612 5.083731 2.596176 8.185908 24 C 6.375824 8.542327 4.250995 3.510536 7.358328 25 C 5.544832 7.731836 2.869671 4.834194 6.657097 26 C 3.988881 4.265088 4.440784 11.390523 4.583995 27 C 4.333673 4.299249 5.228584 11.614025 4.653591 28 C 5.404160 4.840015 6.577390 12.945500 5.479034 29 C 6.098782 5.321193 7.231383 14.002411 6.168800 30 C 5.859192 5.289518 6.687666 13.825576 6.115603 31 C 4.871759 4.781368 5.350090 12.581149 5.372545 32 H 2.098720 2.151035 6.354874 9.693652 1.080432 33 H 3.230820 2.148826 6.125860 12.279310 3.148068 34 H 3.145735 4.894229 2.016433 8.195084 4.254646 35 H 5.106462 6.114420 3.321551 10.946519 6.145307 36 H 6.938839 8.957016 3.349986 7.703600 8.245752 37 H 6.922253 9.127531 4.066649 5.637191 8.139967 38 H 8.110641 10.349095 5.836239 3.483979 9.167687 39 H 6.634348 8.688193 4.894492 3.489083 7.492656 40 H 5.128692 7.204204 2.519697 5.651248 6.210585 41 H 4.121975 4.353693 4.999511 10.842404 4.442582 42 H 7.036543 6.029464 8.306982 15.014316 6.979257 43 H 6.656170 5.978965 7.432211 14.713282 6.893931 44 H 3.259955 3.978599 4.038749 10.910569 4.128325 45 H 2.506885 4.192597 2.724897 9.139369 3.744309 46 H 5.565097 6.844485 2.972846 9.620332 6.558380 47 H 6.612046 7.847645 3.467778 10.532186 7.686545 48 H 6.028848 6.828322 4.173121 11.315517 6.889984 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332643 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823326 3.914571 2.549920 1.534528 0.000000 16 C 5.431437 2.956391 2.519684 1.506435 2.483361 17 C 7.213081 4.762418 4.813720 3.913961 4.678811 18 C 6.666196 4.352937 4.273119 3.670948 4.347257 19 C 10.383292 8.933412 8.947527 8.927208 9.260062 20 C 7.384689 5.330352 5.292968 4.938429 5.479198 21 C 8.371022 6.359999 6.527519 6.144265 6.769306 22 C 9.254017 7.440821 7.598719 7.344159 7.883427 23 C 9.254791 7.635170 7.637342 7.540662 7.923017 24 C 8.372382 6.804365 6.617728 6.603145 6.862494 25 C 7.391617 5.607085 5.360127 5.240017 5.551713 26 C 3.205167 2.505047 1.524031 2.531402 3.009774 27 C 3.568184 3.563119 2.535887 3.625757 3.681611 28 C 4.203049 4.693196 3.806574 4.771995 4.693531 29 C 4.523694 5.048763 4.346820 5.122778 5.147424 30 C 4.237491 4.365210 3.842853 4.415301 4.688998 31 C 3.584143 3.090219 2.554047 3.111837 3.649199 32 H 3.129567 4.454426 5.178352 6.606808 7.553478 33 H 1.081597 2.861584 3.525876 4.817422 5.837197 34 H 4.281848 2.622214 1.931532 2.536921 3.106726 35 H 4.895391 2.768318 2.165950 1.093334 2.160867 36 H 8.138468 5.720365 5.872015 4.950007 5.679396 37 H 8.606637 6.502853 6.806562 6.303111 7.046346 38 H 10.092333 8.299547 8.558223 8.276059 8.865640 39 H 8.626593 7.271497 6.969345 7.084826 7.205650 40 H 6.838681 5.127650 4.648715 4.614747 4.772548 41 H 3.859487 3.810869 2.736483 3.877213 3.825175 42 H 5.346913 6.093338 5.429672 6.175235 6.117886 43 H 4.902170 5.042142 4.687620 5.084946 5.405952 44 H 2.748660 1.091605 2.187454 2.818659 4.240886 45 H 3.314488 1.091668 2.179275 2.761074 4.184081 46 H 5.981092 4.192752 2.765394 2.163005 1.091741 47 H 6.787353 4.713556 3.502545 2.171211 1.092239 48 H 5.787574 4.240501 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721980 1.400483 22 C 5.972772 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456427 2.420365 25 C 4.154519 3.757125 2.486618 3.724069 1.399826 26 C 3.861387 6.237271 5.764052 10.336352 6.786028 27 C 4.890334 7.259066 6.597026 10.623143 7.434023 28 C 6.140718 8.543341 7.946925 11.972658 8.815748 29 C 6.575365 8.973369 8.566076 12.990136 9.583939 30 C 5.852802 8.173542 7.947323 12.764376 9.096518 31 C 4.503731 6.807730 6.584547 11.501018 7.754054 32 H 6.771840 7.996027 7.091467 8.940719 7.186839 33 H 5.693866 7.604682 7.196172 11.288457 8.065655 34 H 2.522478 4.278923 3.262425 7.142194 3.856189 35 H 2.120274 4.255643 4.327230 9.806261 5.702961 36 H 3.489926 1.079692 2.208382 6.599954 2.934399 37 H 4.817355 2.737931 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671083 3.405947 39 H 6.184731 5.877934 4.636272 2.673106 3.405342 40 H 3.772837 4.023321 2.683259 4.600322 2.149140 41 H 4.929959 7.191080 6.352625 9.895168 7.004767 42 H 7.641056 10.040347 9.644635 14.016559 10.657956 43 H 6.484415 8.709543 8.627262 13.634109 9.850252 44 H 3.351601 5.078098 4.946088 9.820984 6.065576 45 H 2.564230 3.917469 3.498409 8.054298 4.423338 46 H 2.756045 4.794571 4.179182 8.561099 5.074705 47 H 2.696660 4.495615 4.398059 9.428286 5.583271 48 H 3.437403 5.712064 5.401922 10.235683 6.524946 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043170 9.094190 9.062686 7.972181 6.755461 27 C 8.751712 9.673153 9.446136 8.242712 7.147612 28 C 10.133508 11.059493 10.815950 9.594851 8.519481 29 C 10.860042 11.885018 11.770829 10.608555 9.453293 30 C 10.304277 11.426034 11.472668 10.406422 9.166398 31 C 8.939917 10.082325 10.183431 9.165268 7.896523 32 H 7.977303 8.427394 8.140754 7.360366 6.849396 33 H 9.077008 10.046684 10.108113 9.211320 8.149007 34 H 5.175508 6.058445 5.889985 4.774803 3.598506 35 H 6.796188 8.068383 8.396182 7.547221 6.170879 36 H 2.926054 4.245385 5.259626 5.274997 4.279021 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344033 9.150913 8.790044 7.531583 6.537538 42 H 11.939723 12.955292 12.815463 11.634112 10.498755 43 H 11.007177 12.180938 12.313813 11.297214 10.025323 44 H 7.008915 8.169834 8.492945 7.736989 6.502714 45 H 5.355596 6.449350 6.740526 6.029429 4.845735 46 H 6.432124 7.417493 7.287106 6.130092 4.898552 47 H 6.784365 7.936838 8.077412 7.109331 5.797391 48 H 7.829512 8.930532 8.921478 7.809957 6.527720 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720080 2.392786 1.384552 32 H 5.555760 5.486418 6.282368 7.062403 7.116584 33 H 3.026022 3.484137 3.852077 3.854842 3.435916 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739864 4.020293 4.968301 5.018283 4.062165 36 H 7.288110 8.332776 9.610358 10.006592 9.160147 37 H 8.325708 9.172543 10.535574 11.145387 10.466061 38 H 10.066718 10.690412 12.076610 12.870382 12.364814 39 H 8.213280 8.302460 9.607621 10.716237 10.653844 40 H 5.948216 6.225151 7.577978 8.564194 8.370339 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734896 3.973921 4.898684 4.949045 4.018689 45 H 3.456499 4.470857 5.686998 6.109059 5.412056 46 H 3.350399 3.701923 4.812325 5.528514 5.299706 47 H 4.010668 4.736855 5.666150 6.000050 5.444447 48 H 2.669736 3.181397 3.947197 4.292493 3.923320 31 32 33 34 35 31 C 0.000000 32 H 6.411529 0.000000 33 H 2.987869 4.162497 0.000000 34 H 4.436404 4.881013 4.865409 0.000000 35 H 2.792147 7.124611 4.746484 3.537608 0.000000 36 H 7.798886 8.815385 8.533839 5.318134 5.198804 37 H 9.084053 8.440449 9.244492 5.702685 6.800877 38 H 11.008035 9.191850 10.887750 7.081067 8.937805 39 H 9.484280 7.399892 9.493968 5.053157 8.091923 40 H 7.156012 6.464206 7.559710 2.810589 5.629113 41 H 3.371464 5.128745 4.055792 3.180203 4.515087 42 H 3.388367 7.825345 4.616174 6.935454 6.025876 43 H 2.133801 7.914534 3.969319 6.558044 4.529357 44 H 2.787703 5.163010 2.714189 3.617900 2.592947 45 H 4.094694 4.590171 3.807009 2.510077 3.091224 46 H 4.293684 7.291111 6.156114 2.657899 3.062331 47 H 4.447392 8.528195 6.766042 3.933987 2.517888 48 H 3.119820 7.773021 5.643917 3.751419 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309960 0.000000 38 H 4.712100 2.466653 0.000000 39 H 6.289127 4.958116 4.298251 0.000000 40 H 4.746980 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877832 10.191192 7.486499 5.567696 42 H 11.068914 12.228522 13.944790 11.703264 9.590507 43 H 9.643810 11.082720 13.086146 11.599313 9.274014 44 H 5.965998 7.004339 8.971556 8.267242 6.075396 45 H 4.824996 5.459933 7.269935 6.604373 4.538198 46 H 5.807183 6.867839 8.445863 6.358123 4.011341 47 H 5.388583 6.974374 8.872151 7.525471 5.128701 48 H 6.710517 8.108401 9.923088 8.076557 5.683612 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466639 5.945768 4.491576 0.000000 45 H 4.550928 7.164021 6.059299 1.779292 0.000000 46 H 3.530797 6.493099 6.136215 4.755738 4.369446 47 H 4.902368 6.922399 6.029081 4.927150 4.844579 48 H 3.520044 5.196623 4.635350 4.446890 4.747881 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722976 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1212507028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000038 0.000016 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000025 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= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1278 223. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1630 132. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000105 -0.000004550 -0.000002153 2 9 -0.000001225 -0.000001864 -0.000000554 3 9 0.000001945 0.000004358 0.000001531 4 8 0.000000768 0.000001204 0.000000433 5 7 -0.000002894 0.000001023 0.000001684 6 7 -0.000003143 0.000002177 0.000001748 7 7 -0.000003855 0.000003147 0.000002862 8 7 0.000000821 -0.000001227 -0.000000794 9 7 0.000001175 0.000001610 0.000000354 10 6 -0.000003729 0.000003242 0.000002854 11 6 -0.000003648 0.000001615 0.000002007 12 6 -0.000001832 -0.000000330 0.000000355 13 6 -0.000000056 0.000000097 0.000000007 14 6 0.000001005 -0.000001599 -0.000001048 15 6 0.000002769 -0.000001184 -0.000001468 16 6 0.000000595 -0.000002263 -0.000001243 17 6 0.000000072 -0.000003819 -0.000001877 18 6 0.000000374 -0.000002318 -0.000001310 19 6 0.000001191 0.000000855 0.000000230 20 6 0.000000561 -0.000001412 -0.000000858 21 6 -0.000000209 -0.000002379 -0.000001138 22 6 -0.000000051 -0.000001422 -0.000000752 23 6 0.000000903 0.000000117 -0.000000266 24 6 0.000001627 0.000000963 -0.000000064 25 6 0.000001519 0.000000307 -0.000000366 26 6 0.000000209 0.000000648 0.000000257 27 6 0.000001081 0.000002139 0.000000727 28 6 0.000001167 0.000002836 0.000001024 29 6 0.000000602 0.000001872 0.000000716 30 6 -0.000000164 0.000000266 0.000000212 31 6 -0.000000424 -0.000000194 -0.000000053 32 1 -0.000004061 0.000004230 0.000003318 33 1 -0.000003552 0.000001401 0.000001645 34 1 0.000000719 0.000000929 0.000000154 35 1 0.000000359 -0.000002371 -0.000001290 36 1 -0.000000238 -0.000004876 -0.000002374 37 1 -0.000000898 -0.000003509 -0.000001421 38 1 -0.000000578 -0.000002123 -0.000000825 39 1 0.000002379 0.000002174 0.000000350 40 1 0.000002058 0.000000759 -0.000000262 41 1 0.000001516 0.000003023 0.000001040 42 1 0.000000740 0.000002359 0.000000964 43 1 -0.000000718 -0.000000524 -0.000000021 44 1 -0.000002628 -0.000001203 0.000000183 45 1 -0.000002236 -0.000000954 0.000000260 46 1 0.000003458 -0.000000196 -0.000001177 47 1 0.000003501 -0.000002272 -0.000002205 48 1 0.000003130 -0.000000763 -0.000001394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004876 RMS 0.000001855 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 0.000000084 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= -8.00D-11 DEPred=-1.43D-11 R= 5.60D+00 Trust test= 5.60D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.14556878D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616930D-03 Quartic linear search produced a step of -0.17629. Iteration 1 RMS(Cart)= 0.00001542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 -0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 -0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 0.00000 -0.00000 2.53490 R5 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49148 0.00000 -0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 0.00000 2.18739 R16 2.04172 0.00000 -0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 0.00000 2.92960 R19 2.06284 0.00000 -0.00000 0.00000 -0.00000 2.06284 R20 2.06295 0.00000 -0.00000 0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 -0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 0.00000 2.64529 R35 2.61886 -0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 0.00000 2.04875 R42 2.04813 0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 -0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 -0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 -0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 -0.00000 0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 -0.00000 0.00000 2.26040 A6 1.78903 0.00000 -0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 0.00000 2.00828 A10 2.12359 0.00000 -0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 -0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 -0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 -0.00000 0.00000 1.90657 A17 1.85650 0.00000 -0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 0.00000 1.93007 A19 1.91875 0.00000 -0.00000 0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 -0.00000 0.00000 0.00000 1.90534 A21 1.91530 -0.00000 -0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 -0.00000 -0.00000 1.93095 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 -0.00000 0.00000 0.00000 1.92153 A25 1.90483 -0.00000 -0.00000 0.00000 0.00000 1.90483 A26 1.92529 -0.00000 -0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 -0.00000 0.00000 0.00000 1.88717 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 -0.00000 -0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 -0.00000 0.00000 0.00000 1.88908 A33 1.91540 0.00000 -0.00000 0.00000 0.00000 1.91540 A34 1.92619 -0.00000 -0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 0.00000 -0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 -0.00000 0.00000 0.00000 1.90103 A37 1.89784 -0.00000 0.00000 -0.00000 0.00000 1.89784 A38 1.89472 0.00000 -0.00000 0.00000 -0.00000 1.89472 A39 1.98745 -0.00000 -0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 0.00000 -0.00000 0.00000 -0.00000 2.13259 A41 2.16297 -0.00000 0.00000 -0.00000 0.00000 2.16297 A42 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 -0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 -0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 0.00000 -0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 -0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 -0.00000 0.00000 0.00000 2.11160 A49 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 -0.00000 -0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 0.00000 0.00000 0.00000 0.00000 2.10563 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 -0.00000 -0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 0.00000 -0.00000 0.00000 -0.00000 2.08748 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 -0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.427659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963349 7.933996 6.651636 2 9 0 -2.033475 10.791902 2.892951 3 9 0 2.330425 9.570809 -0.073279 4 8 0 1.107543 8.410831 4.416124 5 7 0 1.139992 11.152628 5.064383 6 7 0 2.168765 10.875913 5.890089 7 7 0 2.738518 12.508556 4.434577 8 7 0 -0.478882 7.355814 6.488333 9 7 0 3.707004 4.241685 12.056725 10 6 0 3.100294 11.713527 5.476426 11 6 0 1.500061 12.121412 4.200881 12 6 0 -0.086691 10.387079 5.130334 13 6 0 -0.047045 9.169787 4.171172 14 6 0 -1.327768 8.298335 4.357738 15 6 0 -1.293599 7.068913 3.440062 16 6 0 -1.457885 7.852547 5.790808 17 6 0 -2.195278 7.250128 8.027586 18 6 0 -0.874479 7.014115 7.766722 19 6 0 2.936075 4.713998 11.333927 20 6 0 0.108856 6.431820 8.698281 21 6 0 -0.140725 6.388273 10.075657 22 6 0 0.780868 5.823526 10.942999 23 6 0 1.975852 5.299554 10.436800 24 6 0 2.241285 5.346993 9.064430 25 6 0 1.310567 5.910799 8.204377 26 6 0 0.048638 9.668732 2.734311 27 6 0 1.163735 9.371491 1.952152 28 6 0 1.248233 9.869670 0.660841 29 6 0 0.260973 10.664947 0.101225 30 6 0 -0.856144 10.968325 0.872970 31 6 0 -0.940066 10.468430 2.161398 32 1 0 4.072601 11.757370 5.945502 33 1 0 0.833736 12.504660 3.439970 34 1 0 1.010900 8.011550 5.298139 35 1 0 -2.196964 8.913808 4.110614 36 1 0 -2.752102 7.042087 8.928918 37 1 0 -1.053404 6.815252 10.477741 38 1 0 0.587716 5.792782 12.009294 39 1 0 3.170516 4.941085 8.680822 40 1 0 1.505606 5.946019 7.138829 41 1 0 1.961098 8.762097 2.357477 42 1 0 0.371481 11.034072 -0.911210 43 1 0 -1.661406 11.585880 0.492842 44 1 0 -0.929913 11.037467 4.890388 45 1 0 -0.180536 10.044667 6.162655 46 1 0 -0.400353 6.477143 3.649391 47 1 0 -2.176666 6.447447 3.604252 48 1 0 -1.273969 7.375086 2.391698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812485 0.000000 3 F 8.713650 5.416014 0.000000 4 O 4.668731 4.225583 4.795387 0.000000 5 N 5.451273 3.862141 5.505893 2.817577 0.000000 6 N 5.964346 5.162239 6.106651 3.061926 1.347863 7 N 7.638929 5.300512 5.396079 4.410416 2.188717 8 N 2.556079 5.210589 7.473498 2.814935 4.366255 9 N 9.345681 12.642516 13.320343 9.083928 10.160882 10 C 7.241115 5.820595 5.998598 4.000388 2.080186 11 C 6.592624 3.995517 5.046140 3.737487 1.346784 12 C 4.075185 2.993281 5.795372 2.416991 1.447469 13 C 4.023023 2.865486 4.881450 1.403242 2.477608 14 C 2.840746 2.976827 5.885192 2.438607 3.838772 15 C 3.721645 3.835022 5.633525 2.918720 5.023695 16 C 1.736111 4.167576 7.189662 2.963589 4.262299 17 C 1.717803 6.239778 9.565123 5.029763 5.927402 18 C 2.540271 6.274440 8.847243 4.135908 5.337417 19 C 8.191180 11.527681 12.412888 8.053949 9.164554 20 C 3.985440 7.569793 9.577521 4.821901 6.046031 21 C 4.698977 8.635145 10.919526 6.138341 7.032225 22 C 6.073634 9.869577 11.738895 7.028581 7.942696 23 C 6.757474 10.156291 11.350380 6.832463 7.988742 24 C 6.293042 9.274037 10.067090 5.681481 7.135728 25 C 4.977016 7.951040 9.107985 4.543373 6.112727 26 C 5.237061 2.371049 3.619213 2.352039 2.970224 27 C 6.417505 3.622820 2.345904 2.645219 3.585944 28 C 7.574555 4.074608 1.341414 4.031148 4.587905 29 C 7.795013 3.615845 2.347386 4.941262 5.063935 30 C 6.858604 2.344687 3.605920 4.790697 4.646124 31 C 5.538887 1.354749 4.061480 3.675623 3.636219 32 H 8.038744 6.894517 6.636412 4.725451 3.121262 33 H 6.754526 3.384327 4.815650 4.217497 2.135533 34 H 4.199121 4.773207 5.746702 0.972994 3.152408 35 H 2.829165 2.244253 6.199505 3.356499 4.130044 36 H 2.454820 7.142159 10.642654 6.093901 6.854165 37 H 4.420244 8.619938 11.417855 6.630140 7.275181 38 H 6.774906 10.722385 12.778853 8.048641 8.790036 39 H 7.120352 9.737199 9.938531 5.872192 7.468931 40 H 4.915381 7.350861 8.113812 3.694168 5.616563 41 H 6.586026 4.512588 2.588241 2.256097 3.703538 42 H 8.827696 4.507116 2.584710 5.983617 6.025975 43 H 7.277504 2.555261 4.507296 5.756749 5.379082 44 H 4.107114 2.295192 6.117098 3.357882 2.080395 45 H 3.526767 3.831802 6.739165 2.716420 2.043911 46 H 4.207712 4.675086 5.557535 2.569198 5.122013 47 H 3.480696 4.404627 6.602537 3.911527 5.938933 48 H 4.616650 3.535920 4.887635 3.292821 5.219221 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445113 6.412514 0.000000 9 N 9.187305 11.286109 7.630624 0.000000 10 C 1.319265 1.359560 5.729235 9.974811 0.000000 11 C 2.202693 1.318435 5.644429 11.343500 2.086656 12 C 2.429664 3.600910 3.344629 10.006642 3.469312 13 C 3.282583 4.356159 2.974259 10.028011 4.252064 14 C 4.606272 5.853763 2.479594 10.053842 5.702871 15 C 5.699460 6.843738 3.168286 10.355971 6.710106 16 C 4.722625 6.413079 1.300666 8.886851 5.981890 17 C 6.063009 8.056247 2.307917 7.753813 7.380612 18 C 5.262753 7.371962 1.381134 6.861522 6.567249 19 C 8.257926 10.411301 6.490062 1.157518 9.128565 20 C 5.646161 7.875342 2.466388 5.387254 6.872080 21 C 6.556802 8.807366 3.730868 4.830889 7.746965 22 C 7.279064 9.533183 4.876363 3.507831 8.363927 23 C 7.197609 9.411591 5.083731 2.596176 8.185886 24 C 6.375787 8.542293 4.250994 3.510537 7.358290 25 C 5.544799 7.731807 2.869669 4.834195 6.657064 26 C 3.988879 4.265086 4.440783 11.390517 4.583992 27 C 4.333672 4.299250 5.228584 11.614023 4.653591 28 C 5.404159 4.840016 6.577390 12.945498 5.479033 29 C 6.098780 5.321190 7.231383 14.002407 6.168797 30 C 5.859188 5.289513 6.687665 13.825569 6.115598 31 C 4.871756 4.781364 5.350088 12.581141 5.372540 32 H 2.098720 2.151035 6.354869 9.693618 1.080432 33 H 3.230820 2.148826 6.125855 12.279287 3.148068 34 H 3.145733 4.894229 2.016433 8.195080 4.254644 35 H 5.106464 6.114421 3.321551 10.946518 6.145309 36 H 6.938850 8.957025 3.349986 7.703602 8.245763 37 H 6.922275 9.127552 4.066651 5.637191 8.139991 38 H 8.110648 10.349101 5.836240 3.483979 9.167695 39 H 6.634296 8.688144 4.894490 3.489083 7.492600 40 H 5.128644 7.204162 2.519695 5.651248 6.210537 41 H 4.121976 4.353698 4.999511 10.842404 4.442584 42 H 7.036541 6.029461 8.306982 15.014312 6.979253 43 H 6.656165 5.978959 7.432210 14.713274 6.893925 44 H 3.259955 3.978600 4.038741 10.910547 4.128326 45 H 2.506886 4.192598 2.724887 9.139345 3.744309 46 H 5.565094 6.844485 2.972848 9.620339 6.558377 47 H 6.612045 7.847644 3.467784 10.532201 7.686544 48 H 6.028842 6.828318 4.173123 11.315522 6.889978 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332643 1.550278 0.000000 14 C 4.757850 2.549514 1.560284 0.000000 15 C 5.823326 3.914571 2.549920 1.534528 0.000000 16 C 5.431438 2.956391 2.519685 1.506435 2.483361 17 C 7.213086 4.762422 4.813722 3.913961 4.678808 18 C 6.666194 4.352934 4.273119 3.670948 4.347258 19 C 10.383269 8.933394 8.947520 8.927207 9.260069 20 C 7.384681 5.330343 5.292966 4.938429 5.479201 21 C 8.371025 6.359999 6.527522 6.144266 6.769307 22 C 9.254013 7.440816 7.598719 7.344159 7.883430 23 C 9.254772 7.635154 7.637336 7.540662 7.923023 24 C 8.372352 6.804341 6.617717 6.603144 6.862502 25 C 7.391590 5.607063 5.360117 5.240016 5.551721 26 C 3.205167 2.505047 1.524031 2.531402 3.009774 27 C 3.568188 3.563121 2.535888 3.625755 3.681607 28 C 4.203052 4.693197 3.806574 4.771993 4.693528 29 C 4.523694 5.048764 4.346820 5.122777 5.147424 30 C 4.237487 4.365209 3.842852 4.415301 4.689001 31 C 3.584140 3.090218 2.554046 3.111838 3.649203 32 H 3.129567 4.454426 5.178350 6.606807 7.553473 33 H 1.081597 2.861584 3.525877 4.817423 5.837199 34 H 4.281848 2.622213 1.931532 2.536920 3.106723 35 H 4.895392 2.768322 2.165951 1.093334 2.160866 36 H 8.138475 5.720369 5.872017 4.950007 5.679392 37 H 8.606654 6.502864 6.806570 6.303114 7.046344 38 H 10.092336 8.299546 8.558226 8.276060 8.865641 39 H 8.626552 7.271466 6.969330 7.084824 7.205661 40 H 6.838644 5.127619 4.648698 4.614744 4.772560 41 H 3.859493 3.810872 2.736483 3.877210 3.825169 42 H 5.346912 6.093339 5.429671 6.175234 6.117887 43 H 4.902165 5.042141 4.687620 5.084947 5.405957 44 H 2.748660 1.091605 2.187454 2.818660 4.240888 45 H 3.314488 1.091668 2.179275 2.761076 4.184081 46 H 5.981094 4.192752 2.765395 2.163006 1.091741 47 H 6.787353 4.713557 3.502545 2.171211 1.092239 48 H 5.787572 4.240501 2.809416 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610191 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026314 2.502250 3.721980 1.400483 22 C 5.972772 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538796 4.937617 3.764483 2.456427 2.420365 25 C 4.154519 3.757127 2.486619 3.724069 1.399826 26 C 3.861387 6.237272 5.764052 10.336347 6.786027 27 C 4.890334 7.259067 6.597027 10.623142 7.434023 28 C 6.140718 8.543342 7.946926 11.972657 8.815749 29 C 6.575364 8.973369 8.566076 12.990133 9.583938 30 C 5.852802 8.173542 7.947322 12.764370 9.096515 31 C 4.503731 6.807730 6.584546 11.501011 7.754051 32 H 6.771842 7.996037 7.091467 8.940688 7.186831 33 H 5.693866 7.604686 7.196170 11.288436 8.065647 34 H 2.522479 4.278927 3.262427 7.142190 3.856189 35 H 2.120274 4.255644 4.327230 9.806260 5.702961 36 H 3.489925 1.079692 2.208382 6.599956 2.934400 37 H 4.817357 2.737928 2.724185 4.589582 2.159709 38 H 6.862702 5.071775 4.650708 2.671083 3.405947 39 H 6.184730 5.877937 4.636272 2.673106 3.405342 40 H 3.772836 4.023323 2.683260 4.600322 2.149140 41 H 4.929958 7.191081 6.352627 9.895168 7.004770 42 H 7.641055 10.040347 9.644634 14.016557 10.657956 43 H 6.484415 8.709543 8.627260 13.634101 9.850249 44 H 3.351600 5.078099 4.946082 9.820963 6.065565 45 H 2.564231 3.917474 3.498405 8.054275 4.423326 46 H 2.756043 4.794565 4.179180 8.561106 5.074706 47 H 2.696661 4.495612 4.398063 9.428300 5.583278 48 H 3.437403 5.712062 5.401923 10.235688 6.524948 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043173 9.094191 9.062682 7.972172 6.755453 27 C 8.751717 9.673157 9.446135 8.242706 7.147606 28 C 10.133513 11.059497 10.815949 9.594846 8.519476 29 C 10.860046 11.885020 11.770826 10.608549 9.453287 30 C 10.304278 11.426033 11.472663 10.406414 9.166391 31 C 8.939918 10.082324 10.183425 9.165259 7.896515 32 H 7.977312 8.427394 8.140731 7.360323 6.849361 33 H 9.077010 10.046680 10.108096 9.211294 8.148984 34 H 5.175514 6.058448 5.889982 4.774794 3.598496 35 H 6.796189 8.068383 8.396181 7.547219 6.170877 36 H 2.926051 4.245384 5.259628 5.275000 4.279024 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344041 9.150920 8.790045 7.531578 6.537533 42 H 11.939726 12.955294 12.815461 11.634106 10.498749 43 H 11.007177 12.180936 12.313807 11.297205 10.025315 44 H 7.008912 8.169825 8.492927 7.736964 6.502692 45 H 5.355595 6.449342 6.740506 6.029400 4.845708 46 H 6.432123 7.417494 7.287112 6.130102 4.898560 47 H 6.784368 7.936844 8.077425 7.109349 5.797408 48 H 7.829513 8.930534 8.921482 7.809963 6.527725 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555756 5.486416 6.282365 7.062398 7.116579 33 H 3.026024 3.484143 3.852083 3.854844 3.435915 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739863 4.020290 4.968298 5.018280 4.062164 36 H 7.288111 8.332777 9.610359 10.006592 9.160147 37 H 8.325716 9.172553 10.535583 11.145394 10.466066 38 H 10.066722 10.690419 12.076616 12.870386 12.364816 39 H 8.213267 8.302450 9.607612 10.716227 10.653833 40 H 5.948204 6.225139 7.577968 8.564185 8.370329 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734898 3.973924 4.898687 4.949046 4.018690 45 H 3.456499 4.470858 5.686999 6.109059 5.412056 46 H 3.350403 3.701924 4.812328 5.528519 5.299713 47 H 4.010667 4.736850 5.666145 6.000048 5.444448 48 H 2.669735 3.181389 3.947191 4.292493 3.923324 31 32 33 34 35 31 C 0.000000 32 H 6.411524 0.000000 33 H 2.987867 4.162497 0.000000 34 H 4.436403 4.881010 4.865410 0.000000 35 H 2.792147 7.124612 4.746485 3.537608 0.000000 36 H 7.798886 8.815398 8.533843 5.318138 5.198805 37 H 9.084058 8.440476 9.244505 5.702696 6.800880 38 H 11.008036 9.191860 10.887751 7.081074 8.937806 39 H 9.484267 7.399829 9.493931 5.053141 8.091920 40 H 7.156000 6.464154 7.559679 2.810568 5.629110 41 H 3.371464 5.128746 4.055800 3.180204 4.515084 42 H 3.388367 7.825340 4.616176 6.935454 6.025873 43 H 2.133801 7.914528 3.969315 6.558044 4.529356 44 H 2.787703 5.163010 2.714190 3.617899 2.592950 45 H 4.094694 4.590172 3.807009 2.510074 3.091229 46 H 4.293691 7.291107 6.156118 2.657896 3.062331 47 H 4.447394 8.528193 6.766043 3.933986 2.517886 48 H 3.119825 7.773014 5.643919 3.751414 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309953 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289131 4.958116 4.298251 0.000000 40 H 4.746985 4.295629 4.958571 2.481846 0.000000 41 H 8.267801 8.877844 10.191201 7.486490 5.567684 42 H 11.068913 12.228530 13.944794 11.703255 9.590498 43 H 9.643809 11.082724 13.086145 11.599301 9.274004 44 H 5.966000 7.004346 8.971551 8.267211 6.075367 45 H 4.825003 5.459944 7.269933 6.604337 4.538162 46 H 5.807176 6.867835 8.445863 6.358136 4.011354 47 H 5.388580 6.974371 8.872154 7.525494 5.128723 48 H 6.710515 8.108400 9.923089 8.076564 5.683619 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466642 5.945770 4.491576 0.000000 45 H 4.550930 7.164022 6.059298 1.779292 0.000000 46 H 3.530794 6.493105 6.136224 4.755739 4.369444 47 H 4.902361 6.922397 6.029084 4.927151 4.844580 48 H 3.520033 5.196623 4.635358 4.446893 4.747881 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216214802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000001 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2049 95. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2414 612. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000157 -0.000004475 -0.000002201 2 9 -0.000001177 -0.000001889 -0.000000596 3 9 0.000001982 0.000004378 0.000001532 4 8 0.000000778 0.000001196 0.000000333 5 7 -0.000003086 0.000001363 0.000001195 6 7 -0.000002810 0.000001893 0.000002191 7 7 -0.000004487 0.000003012 0.000002819 8 7 0.000000784 -0.000001327 -0.000001037 9 7 0.000001178 0.000001512 0.000000359 10 6 -0.000003591 0.000003402 0.000002796 11 6 -0.000003308 0.000001829 0.000001862 12 6 -0.000002085 -0.000000564 0.000000317 13 6 -0.000000075 0.000000060 0.000000032 14 6 0.000001020 -0.000001711 -0.000000960 15 6 0.000002734 -0.000001140 -0.000001478 16 6 0.000000347 -0.000002163 -0.000001377 17 6 -0.000000030 -0.000003729 -0.000001914 18 6 0.000000412 -0.000002362 -0.000001032 19 6 0.000000985 0.000001051 0.000000047 20 6 0.000000639 -0.000001404 -0.000000901 21 6 -0.000000131 -0.000002310 -0.000001056 22 6 0.000000147 -0.000001485 -0.000000814 23 6 0.000000954 0.000000050 -0.000000185 24 6 0.000001537 0.000000897 0.000000105 25 6 0.000001579 0.000000185 -0.000000335 26 6 0.000000182 0.000000688 0.000000221 27 6 0.000001108 0.000002193 0.000000772 28 6 0.000001144 0.000002844 0.000001035 29 6 0.000000584 0.000001873 0.000000698 30 6 -0.000000186 0.000000213 0.000000269 31 6 -0.000000437 -0.000000211 -0.000000054 32 1 -0.000004063 0.000004214 0.000003362 33 1 -0.000003415 0.000001272 0.000001858 34 1 0.000000734 0.000000971 0.000000225 35 1 0.000000434 -0.000002325 -0.000001234 36 1 -0.000000263 -0.000004865 -0.000002297 37 1 -0.000000906 -0.000003423 -0.000001410 38 1 -0.000000570 -0.000002058 -0.000000866 39 1 0.000002301 0.000002126 0.000000330 40 1 0.000002034 0.000000731 -0.000000302 41 1 0.000001526 0.000003064 0.000001052 42 1 0.000000740 0.000002348 0.000000959 43 1 -0.000000723 -0.000000562 -0.000000034 44 1 -0.000002567 -0.000001186 0.000000179 45 1 -0.000002222 -0.000000927 0.000000307 46 1 0.000003457 -0.000000191 -0.000001199 47 1 0.000003523 -0.000002272 -0.000002203 48 1 0.000003135 -0.000000787 -0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004865 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000085 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= 8.37D-11 DEPred=-2.43D-11 R=-3.45D+00 Trust test=-3.45D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.16996398D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616930D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.650902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963341 7.934016 6.651646 2 9 0 -2.033486 10.791884 2.892932 3 9 0 2.330443 9.570819 -0.073267 4 8 0 1.107543 8.410840 4.416129 5 7 0 1.139979 11.152635 5.064387 6 7 0 2.168742 10.875929 5.890109 7 7 0 2.738511 12.508559 4.434589 8 7 0 -0.478882 7.355810 6.488331 9 7 0 3.707002 4.241652 12.056709 10 6 0 3.100275 11.713541 5.476451 11 6 0 1.500058 12.121411 4.200880 12 6 0 -0.086704 10.387085 5.130328 13 6 0 -0.047048 9.169790 4.171172 14 6 0 -1.327768 8.298334 4.357738 15 6 0 -1.293596 7.068911 3.440062 16 6 0 -1.457884 7.852548 5.790809 17 6 0 -2.195268 7.250153 8.027597 18 6 0 -0.874473 7.014124 7.766725 19 6 0 2.936074 4.713974 11.333915 20 6 0 0.108862 6.431823 8.698281 21 6 0 -0.140707 6.388292 10.075659 22 6 0 0.780885 5.823538 10.942997 23 6 0 1.975855 5.299541 10.436792 24 6 0 2.241275 5.346963 9.064419 25 6 0 1.310559 5.910778 8.204370 26 6 0 0.048638 9.668730 2.734309 27 6 0 1.163742 9.371496 1.952157 28 6 0 1.248243 9.869672 0.660846 29 6 0 0.260980 10.664938 0.101221 30 6 0 -0.856144 10.968309 0.872959 31 6 0 -0.940070 10.468419 2.161388 32 1 0 4.072576 11.757390 5.945539 33 1 0 0.833743 12.504651 3.439957 34 1 0 1.010900 8.011561 5.298146 35 1 0 -2.196965 8.913804 4.110614 36 1 0 -2.752088 7.042123 8.928934 37 1 0 -1.053375 6.815291 10.477748 38 1 0 0.587743 5.792807 12.009294 39 1 0 3.170495 4.941034 8.680806 40 1 0 1.505589 5.945985 7.138820 41 1 0 1.961108 8.762111 2.357489 42 1 0 0.371491 11.034062 -0.911214 43 1 0 -1.661410 11.585856 0.492823 44 1 0 -0.929924 11.037471 4.890371 45 1 0 -0.180559 10.044678 6.162650 46 1 0 -0.400348 6.477145 3.649390 47 1 0 -2.176660 6.447442 3.604255 48 1 0 -1.273969 7.375083 2.391699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812480 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668725 4.225584 4.795385 0.000000 5 N 5.451251 3.862154 5.505891 2.817575 0.000000 6 N 5.964316 5.162252 6.106662 3.061931 1.347864 7 N 7.638907 5.300531 5.396073 4.410407 2.188717 8 N 2.556078 5.210594 7.473496 2.814934 4.366258 9 N 9.345680 12.642529 13.320333 9.083929 10.160899 10 C 7.241087 5.820612 5.998606 4.000387 2.080187 11 C 6.592607 3.995535 5.046127 3.737477 1.346784 12 C 4.075168 2.993286 5.795369 2.416991 1.447469 13 C 4.023016 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976825 5.885196 2.438607 3.838771 15 C 3.721656 3.835011 5.633532 2.918724 5.023695 16 C 1.736111 4.167577 7.189664 2.963587 4.262294 17 C 1.717803 6.239776 9.565121 5.029756 5.927381 18 C 2.540270 6.274443 8.847240 4.135903 5.337408 19 C 8.191179 11.527693 12.412878 8.053949 9.164568 20 C 3.985440 7.569799 9.577514 4.821897 6.046028 21 C 4.698978 8.635149 10.919514 6.138331 7.032210 22 C 6.073635 9.869584 11.738881 7.028573 7.942688 23 C 6.757474 10.156302 11.350370 6.832462 7.988751 24 C 6.293040 9.274050 10.067087 5.681487 7.135752 25 C 4.977014 7.951050 9.107983 4.543379 6.112746 26 C 5.237058 2.371049 3.619214 2.352039 2.970229 27 C 6.417504 3.622820 2.345904 2.645218 3.585944 28 C 7.574555 4.074608 1.341414 4.031146 4.587907 29 C 7.795014 3.615845 2.347386 4.941261 5.063941 30 C 6.858603 2.344686 3.605920 4.790696 4.646133 31 C 5.538884 1.354749 4.061480 3.675623 3.636228 32 H 8.038713 6.894534 6.636426 4.725453 3.121263 33 H 6.754517 3.384347 4.815623 4.217483 2.135532 34 H 4.199115 4.773209 5.746700 0.972993 3.152403 35 H 2.829162 2.244250 6.199512 3.356499 4.130041 36 H 2.454820 7.142157 10.642652 6.093894 6.854139 37 H 4.420246 8.619938 11.417840 6.630125 7.275152 38 H 6.774907 10.722391 12.778837 8.048630 8.790021 39 H 7.120350 9.737214 9.938531 5.872205 7.468967 40 H 4.915378 7.350874 8.113816 3.694184 5.616596 41 H 6.586025 4.512588 2.588242 2.256095 3.703532 42 H 8.827698 4.507116 2.584710 5.983616 6.025980 43 H 7.277503 2.555260 4.507296 5.756748 5.379094 44 H 4.107105 2.295196 6.117089 3.357882 2.080395 45 H 3.526739 3.831803 6.739164 2.716425 2.043911 46 H 4.207725 4.675076 5.557537 2.569202 5.122014 47 H 3.480713 4.404617 6.602548 3.911530 5.938933 48 H 4.616658 3.535905 4.887648 3.292827 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445112 6.412511 0.000000 9 N 9.187319 11.286117 7.630624 0.000000 10 C 1.319266 1.359560 5.729231 9.974820 0.000000 11 C 2.202693 1.318435 5.644430 11.343511 2.086656 12 C 2.429665 3.600909 3.344638 10.006662 3.469312 13 C 3.282588 4.356157 2.974262 10.028017 4.252067 14 C 4.606272 5.853762 2.479594 10.053841 5.702870 15 C 5.699465 6.843737 3.168283 10.355963 6.710110 16 C 4.722617 6.413072 1.300666 8.886851 5.981881 17 C 6.062977 8.056222 2.307917 7.753813 7.380580 18 C 5.262736 7.371947 1.381134 6.861522 6.567230 19 C 8.257937 10.411305 6.490062 1.157518 9.128570 20 C 5.646151 7.875331 2.466388 5.387253 6.872066 21 C 6.556773 8.807340 3.730868 4.830888 7.746933 22 C 7.279044 9.533162 4.876363 3.507831 8.363901 23 C 7.197614 9.411590 5.083731 2.596176 8.185885 24 C 6.375812 8.542308 4.250994 3.510536 7.358310 25 C 5.544819 7.731818 2.869670 4.834194 6.657079 26 C 3.988890 4.265090 4.440784 11.390520 4.584003 27 C 4.333683 4.299247 5.228583 11.614019 4.653599 28 C 5.404171 4.840017 6.577389 12.945493 5.479045 29 C 6.098794 5.321200 7.231383 14.002405 6.168813 30 C 5.859203 5.289530 6.687667 13.825574 6.115616 31 C 4.871769 4.781378 5.350091 12.581148 5.372557 32 H 2.098721 2.151035 6.354864 9.693624 1.080432 33 H 3.230820 2.148826 6.125858 12.279299 3.148068 34 H 3.145731 4.894216 2.016432 8.195081 4.254637 35 H 5.106460 6.114421 3.321550 10.946518 6.145307 36 H 6.938811 8.956993 3.349986 7.703601 8.245723 37 H 6.922229 9.127512 4.066651 5.637191 8.139941 38 H 8.110618 10.349072 5.836240 3.483979 9.167658 39 H 6.634341 8.688176 4.894491 3.489082 7.492641 40 H 5.128685 7.204189 2.519695 5.651248 6.210572 41 H 4.121983 4.353684 4.999509 10.842397 4.442585 42 H 7.036555 6.029472 8.306982 15.014310 6.979271 43 H 6.656181 5.978980 7.432212 14.713281 6.893946 44 H 3.259954 3.978600 4.038756 10.910575 4.128325 45 H 2.506885 4.192598 2.724899 9.139374 3.744309 46 H 5.565100 6.844481 2.972845 9.620331 6.558380 47 H 6.612046 7.847643 3.467778 10.532188 7.686545 48 H 6.028852 6.828321 4.173120 11.315515 6.889988 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332640 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823324 3.914570 2.549920 1.534528 0.000000 16 C 5.431435 2.956390 2.519684 1.506435 2.483361 17 C 7.213068 4.762409 4.813716 3.913962 4.678817 18 C 6.666186 4.352934 4.273117 3.670948 4.347260 19 C 10.383277 8.933412 8.947525 8.927207 9.260062 20 C 7.384677 5.330349 5.292966 4.938428 5.479200 21 C 8.371009 6.359997 6.527517 6.144265 6.769309 22 C 9.254002 7.440819 7.598717 7.344158 7.883429 23 C 9.254777 7.635169 7.637341 7.540662 7.923018 24 C 8.372370 6.804366 6.617727 6.603144 6.862493 25 C 7.391604 5.607085 5.360126 5.240016 5.551714 26 C 3.205167 2.505047 1.524031 2.531403 3.009774 27 C 3.568178 3.563118 2.535887 3.625758 3.681613 28 C 4.203045 4.693195 3.806573 4.771996 4.693533 29 C 4.523696 5.048763 4.346820 5.122780 5.147424 30 C 4.237498 4.365210 3.842853 4.415302 4.688997 31 C 3.584151 3.090220 2.554047 3.111838 3.649197 32 H 3.129568 4.454426 5.178355 6.606806 7.553479 33 H 1.081597 2.861584 3.525871 4.817422 5.837194 34 H 4.281837 2.622214 1.931533 2.536921 3.106729 35 H 4.895393 2.768316 2.165950 1.093334 2.160867 36 H 8.138452 5.720353 5.872010 4.950008 5.679403 37 H 8.606625 6.502850 6.806560 6.303112 7.046350 38 H 10.092318 8.299544 8.558220 8.276059 8.865642 39 H 8.626582 7.271499 6.969345 7.084825 7.205648 40 H 6.838670 5.127651 4.648714 4.614745 4.772547 41 H 3.859475 3.810867 2.736482 3.877214 3.825178 42 H 5.346915 6.093337 5.429671 6.175237 6.117887 43 H 4.902181 5.042143 4.687620 5.084947 5.405950 44 H 2.748661 1.091606 2.187454 2.818662 4.240887 45 H 3.314489 1.091668 2.179275 2.761071 4.184079 46 H 5.981088 4.192753 2.765395 2.163005 1.091741 47 H 6.787352 4.713555 3.502545 2.171211 1.092239 48 H 5.787572 4.240500 2.809418 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229740 0.000000 21 C 4.715819 3.026315 2.502251 3.721979 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538796 4.937616 3.764482 2.456426 2.420365 25 C 4.154519 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237269 5.764050 10.336349 6.786026 27 C 4.890335 7.259064 6.597024 10.623138 7.434019 28 C 6.140719 8.543340 7.946924 11.972652 8.815745 29 C 6.575366 8.973368 8.566075 12.990131 9.583936 30 C 5.852803 8.173542 7.947322 12.764373 9.096516 31 C 4.503732 6.807728 6.584547 11.501017 7.754053 32 H 6.771832 7.995999 7.091445 8.940690 7.186813 33 H 5.693867 7.604675 7.196167 11.288446 8.065647 34 H 2.522478 4.278920 3.262422 7.142191 3.856185 35 H 2.120274 4.255642 4.327230 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817357 2.737931 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184730 5.877935 4.636272 2.673106 3.405342 40 H 3.772836 4.023322 2.683259 4.600322 2.149140 41 H 4.929958 7.191077 6.352622 9.895160 7.004762 42 H 7.641057 10.040347 9.644634 14.016554 10.657954 43 H 6.484417 8.709543 8.627262 13.634107 9.850251 44 H 3.351606 5.078096 4.946091 9.820989 6.065579 45 H 2.564227 3.917454 3.498404 8.054302 4.423336 46 H 2.756046 4.794577 4.179185 8.561098 5.074707 47 H 2.696661 4.495625 4.398065 9.428288 5.583275 48 H 3.437404 5.712070 5.401925 10.235682 6.524947 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094188 9.062683 7.972178 6.755458 27 C 8.751708 9.673148 9.446131 8.242707 7.147608 28 C 10.133504 11.059487 10.815944 9.594845 8.519477 29 C 10.860040 11.885014 11.770825 10.608551 9.453289 30 C 10.304276 11.426032 11.472666 10.406420 9.166396 31 C 8.939917 10.082324 10.183430 9.165267 7.896522 32 H 7.977271 8.427361 8.140726 7.360343 6.849374 33 H 9.077001 10.046675 10.108103 9.211310 8.148997 34 H 5.175504 6.058440 5.889982 4.774801 3.598504 35 H 6.796188 8.068382 8.396181 7.547220 6.170878 36 H 2.926053 4.245386 5.259627 5.274998 4.279023 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083824 41 H 8.344028 9.150906 8.790037 7.531577 6.537533 42 H 11.939720 12.955288 12.815458 11.634108 10.498751 43 H 11.007178 12.180938 12.313812 11.297212 10.025321 44 H 7.008919 8.169838 8.492949 7.736994 6.502718 45 H 5.355594 6.449350 6.740529 6.029434 4.845738 46 H 6.432126 7.417494 7.287106 6.130092 4.898552 47 H 6.784371 7.936843 8.077415 7.109332 5.797393 48 H 7.829514 8.930533 8.921478 7.809956 6.527720 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555769 5.486429 6.282382 7.062419 7.116600 33 H 3.026016 3.484122 3.852062 3.854835 3.435919 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062167 36 H 7.288107 8.332774 9.610357 10.006591 9.160146 37 H 8.325706 9.172540 10.535571 11.145385 10.466061 38 H 10.066715 10.690407 12.076604 12.870378 12.364813 39 H 8.213278 8.302456 9.607616 10.716232 10.653842 40 H 5.948214 6.225147 7.577974 8.564191 8.370337 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734893 3.973917 4.898679 4.949039 4.018685 45 H 3.456500 4.470858 5.686998 6.109059 5.412056 46 H 3.350399 3.701924 4.812326 5.528514 5.299705 47 H 4.010668 4.736857 5.666152 6.000051 5.444445 48 H 2.669735 3.181399 3.947199 4.292494 3.923318 31 32 33 34 35 31 C 0.000000 32 H 6.411542 0.000000 33 H 2.987874 4.162497 0.000000 34 H 4.436404 4.881005 4.865399 0.000000 35 H 2.792149 7.124610 4.746488 3.537608 0.000000 36 H 7.798884 8.815351 8.533830 5.318130 5.198803 37 H 9.084053 8.440416 9.244487 5.702681 6.800879 38 H 11.008034 9.191813 10.887741 7.081062 8.937806 39 H 9.484279 7.399874 9.493956 5.053156 8.091921 40 H 7.156011 6.464192 7.559700 2.810588 5.629111 41 H 3.371465 5.128752 4.055772 3.180201 4.515089 42 H 3.388367 7.825362 4.616167 6.935453 6.025879 43 H 2.133800 7.914551 3.969328 6.558044 4.529359 44 H 2.787701 5.163010 2.714192 3.617901 2.592947 45 H 4.094693 4.590171 3.807011 2.510080 3.091217 46 H 4.293683 7.291113 6.156108 2.657903 3.062330 47 H 4.447390 8.528195 6.766040 3.933990 2.517887 48 H 3.119817 7.773026 5.643913 3.751422 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309958 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289128 4.958116 4.298251 0.000000 40 H 4.746982 4.295629 4.958571 2.481846 0.000000 41 H 8.267796 8.877827 10.191184 7.486494 5.567692 42 H 11.068913 12.228521 13.944786 11.703259 9.590504 43 H 9.643809 11.082721 13.086145 11.599311 9.274012 44 H 5.965993 7.004343 8.971559 8.267248 6.075400 45 H 4.824979 5.459928 7.269934 6.604381 4.538203 46 H 5.807191 6.867842 8.445865 6.358121 4.011340 47 H 5.388596 6.974381 8.872156 7.525471 5.128701 48 H 6.710524 8.108404 9.923090 8.076554 5.683610 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466634 5.945762 4.491573 0.000000 45 H 4.550930 7.164021 6.059298 1.779293 0.000000 46 H 3.530800 6.493099 6.136213 4.755740 4.369447 47 H 4.902371 6.922400 6.029079 4.927151 4.844576 48 H 3.520048 5.196624 4.635347 4.446889 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216555439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000002 0.000007 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 3580 3414. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3121 1512. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000227 -0.000004262 -0.000002071 2 9 -0.000001167 -0.000001841 -0.000000497 3 9 0.000001922 0.000004336 0.000001559 4 8 0.000000724 0.000001377 0.000000338 5 7 -0.000002669 0.000000890 0.000001765 6 7 -0.000003157 0.000002045 0.000001737 7 7 -0.000003891 0.000003511 0.000002885 8 7 0.000000852 -0.000001288 -0.000000623 9 7 0.000001285 0.000001567 0.000000466 10 6 -0.000003961 0.000003027 0.000002686 11 6 -0.000003433 0.000001721 0.000001929 12 6 -0.000002033 -0.000000141 0.000000472 13 6 0.000000196 -0.000000225 0.000000044 14 6 0.000000801 -0.000001665 -0.000001202 15 6 0.000002859 -0.000001178 -0.000001540 16 6 0.000000823 -0.000002208 -0.000001146 17 6 0.000000095 -0.000004034 -0.000001981 18 6 0.000000468 -0.000002159 -0.000001498 19 6 0.000000881 0.000000980 -0.000000079 20 6 0.000000524 -0.000001447 -0.000000909 21 6 -0.000000197 -0.000002235 -0.000000985 22 6 -0.000000005 -0.000001525 -0.000000693 23 6 0.000001010 0.000000083 -0.000000161 24 6 0.000001719 0.000000952 -0.000000022 25 6 0.000001504 0.000000143 -0.000000428 26 6 0.000000234 0.000000670 0.000000312 27 6 0.000001009 0.000002273 0.000000764 28 6 0.000001302 0.000002807 0.000000956 29 6 0.000000536 0.000001848 0.000000804 30 6 -0.000000222 0.000000327 0.000000122 31 6 -0.000000373 -0.000000291 -0.000000034 32 1 -0.000004092 0.000004208 0.000003317 33 1 -0.000003609 0.000001372 0.000001692 34 1 0.000000641 0.000000838 0.000000237 35 1 0.000000296 -0.000002408 -0.000001303 36 1 -0.000000291 -0.000004907 -0.000002357 37 1 -0.000000893 -0.000003503 -0.000001439 38 1 -0.000000614 -0.000002097 -0.000000875 39 1 0.000002335 0.000002206 0.000000321 40 1 0.000002069 0.000000785 -0.000000209 41 1 0.000001492 0.000003014 0.000001018 42 1 0.000000741 0.000002373 0.000000911 43 1 -0.000000716 -0.000000516 -0.000000039 44 1 -0.000002643 -0.000001304 0.000000257 45 1 -0.000002190 -0.000000872 0.000000168 46 1 0.000003457 -0.000000208 -0.000001145 47 1 0.000003508 -0.000002279 -0.000002202 48 1 0.000003097 -0.000000760 -0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004907 RMS 0.000001855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000086 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= -4.14D-11 DEPred=-1.65D-11 R= 2.51D+00 Trust test= 2.51D+00 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.72616014D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 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2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 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-0.00000 -0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 0.00000 0.00000 3.13848 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.867451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963367 7.933940 6.651616 2 9 0 -2.033470 10.791917 2.892963 3 9 0 2.330409 9.570804 -0.073291 4 8 0 1.107536 8.410813 4.416111 5 7 0 1.140011 11.152603 5.064390 6 7 0 2.168780 10.875874 5.890096 7 7 0 2.738550 12.508522 4.434596 8 7 0 -0.478883 7.355823 6.488332 9 7 0 3.707021 4.241751 12.056744 10 6 0 3.100317 11.713483 5.476441 11 6 0 1.500091 12.121389 4.200894 12 6 0 -0.086680 10.387067 5.130337 13 6 0 -0.047047 9.169779 4.171168 14 6 0 -1.327777 8.298340 4.357736 15 6 0 -1.293632 7.068927 3.440044 16 6 0 -1.457891 7.852538 5.790802 17 6 0 -2.195291 7.250080 8.027567 18 6 0 -0.874484 7.014103 7.766714 19 6 0 2.936088 4.714051 11.333941 20 6 0 0.108857 6.431825 8.698279 21 6 0 -0.140738 6.388260 10.075652 22 6 0 0.780859 5.823530 10.942999 23 6 0 1.975862 5.299592 10.436809 24 6 0 2.241309 5.347048 9.064442 25 6 0 1.310586 5.910838 8.204383 26 6 0 0.048635 9.668732 2.734310 27 6 0 1.163726 9.371486 1.952144 28 6 0 1.248222 9.869670 0.660836 29 6 0 0.260966 10.664957 0.101228 30 6 0 -0.856145 10.968341 0.872979 31 6 0 -0.940066 10.468441 2.161405 32 1 0 4.072623 11.757314 5.945519 33 1 0 0.833769 12.504647 3.439986 34 1 0 1.010899 8.011542 5.298132 35 1 0 -2.196968 8.913826 4.110625 36 1 0 -2.752118 7.042017 8.928892 37 1 0 -1.053432 6.815214 10.477729 38 1 0 0.587697 5.792772 12.009291 39 1 0 3.170554 4.941166 8.680840 40 1 0 1.505636 5.946071 7.138838 41 1 0 1.961085 8.762083 2.357463 42 1 0 0.371473 11.034087 -0.911206 43 1 0 -1.661404 11.585904 0.492856 44 1 0 -0.929895 11.037466 4.890395 45 1 0 -0.180529 10.044650 6.162655 46 1 0 -0.400389 6.477147 3.649356 47 1 0 -2.176703 6.447468 3.604239 48 1 0 -1.274013 7.375112 2.391684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812506 0.000000 3 F 8.713654 5.416015 0.000000 4 O 4.668740 4.225583 4.795387 0.000000 5 N 5.451311 3.862146 5.505897 2.817576 0.000000 6 N 5.964379 5.162244 6.106662 3.061927 1.347863 7 N 7.638968 5.300522 5.396093 4.410416 2.188717 8 N 2.556079 5.210582 7.473497 2.814929 4.366231 9 N 9.345680 12.642499 13.320346 9.083924 10.160828 10 C 7.241149 5.820602 5.998613 4.000389 2.080186 11 C 6.592664 3.995526 5.046145 3.737485 1.346785 12 C 4.075223 2.993282 5.795373 2.416992 1.447469 13 C 4.023039 2.865487 4.881450 1.403242 2.477608 14 C 2.840744 2.976825 5.885192 2.438608 3.838771 15 C 3.721620 3.835011 5.633523 2.918727 5.023696 16 C 1.736112 4.167578 7.189662 2.963589 4.262300 17 C 1.717803 6.239788 9.565125 5.029769 5.927423 18 C 2.540271 6.274438 8.847244 4.135908 5.337408 19 C 8.191179 11.527665 12.412890 8.053944 9.164503 20 C 3.985440 7.569785 9.577521 4.821899 6.046004 21 C 4.698976 8.635140 10.919533 6.138347 7.032213 22 C 6.073633 9.869569 11.738901 7.028585 7.942673 23 C 6.757474 10.156278 11.350381 6.832458 7.988696 24 C 6.293043 9.274022 10.067086 5.681468 7.135667 25 C 4.977017 7.951027 9.107979 4.543359 6.112671 26 C 5.237074 2.371049 3.619214 2.352039 2.970227 27 C 6.417513 3.622820 2.345904 2.645219 3.585947 28 C 7.574562 4.074608 1.341414 4.031148 4.587910 29 C 7.795022 3.615845 2.347386 4.941262 5.063941 30 C 6.858617 2.344687 3.605920 4.790697 4.646129 31 C 5.538902 1.354749 4.061480 3.675623 3.636224 32 H 8.038776 6.894524 6.636431 4.725453 3.121262 33 H 6.754567 3.384337 4.815650 4.217493 2.135532 34 H 4.199134 4.773207 5.746703 0.972994 3.152391 35 H 2.829166 2.244250 6.199509 3.356499 4.130039 36 H 2.454819 7.142174 10.642657 6.093909 6.854194 37 H 4.420242 8.619937 11.417867 6.630153 7.275189 38 H 6.774904 10.722378 12.778864 8.048649 8.790022 39 H 7.120353 9.737180 9.938522 5.872172 7.468853 40 H 4.915384 7.350847 8.113800 3.694141 5.616493 41 H 6.586030 4.512588 2.588242 2.256096 3.703539 42 H 8.827704 4.507116 2.584710 5.983616 6.025981 43 H 7.277518 2.555261 4.507296 5.756749 5.379089 44 H 4.107162 2.295192 6.117096 3.357882 2.080395 45 H 3.526807 3.831799 6.739167 2.716422 2.043911 46 H 4.207692 4.675074 5.557524 2.569205 5.122016 47 H 3.480654 4.404619 6.602538 3.911532 5.938934 48 H 4.616625 3.535903 4.887640 3.292833 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445084 6.412489 0.000000 9 N 9.187237 11.286035 7.630625 0.000000 10 C 1.319265 1.359560 5.729206 9.974731 0.000000 11 C 2.202693 1.318435 5.644407 11.343439 2.086656 12 C 2.429664 3.600910 3.344610 10.006607 3.469311 13 C 3.282585 4.356162 2.974251 10.028000 4.252066 14 C 4.606271 5.853765 2.479597 10.053847 5.702870 15 C 5.699465 6.843743 3.168309 10.356011 6.710112 16 C 4.722623 6.413080 1.300666 8.886852 5.981888 17 C 6.063026 8.056267 2.307917 7.753811 7.380629 18 C 5.262740 7.371951 1.381134 6.861521 6.567235 19 C 8.257861 10.411232 6.490062 1.157518 9.128490 20 C 5.646126 7.875311 2.466389 5.387253 6.872044 21 C 6.556785 8.807350 3.730869 4.830888 7.746946 22 C 7.279033 9.533151 4.876364 3.507831 8.363892 23 C 7.197551 9.411532 5.083732 2.596176 8.185820 24 C 6.375708 8.542215 4.250995 3.510536 7.358202 25 C 5.544728 7.731740 2.869671 4.834194 6.656989 26 C 3.988884 4.265094 4.440778 11.390509 4.584000 27 C 4.333680 4.299260 5.228582 11.614020 4.653601 28 C 5.404169 4.840030 6.577388 12.945497 5.479047 29 C 6.098790 5.321206 7.231379 14.002401 6.168812 30 C 5.859197 5.289528 6.687661 13.825559 6.115610 31 C 4.871762 4.781375 5.350083 12.581130 5.372550 32 H 2.098720 2.151035 6.354839 9.693525 1.080432 33 H 3.230820 2.148826 6.125836 12.279233 3.148068 34 H 3.145713 4.894211 2.016431 8.195074 4.254625 35 H 5.106457 6.114420 3.321548 10.946514 6.145304 36 H 6.938875 8.957054 3.349986 7.703598 8.245788 37 H 6.922282 9.127559 4.066651 5.637190 8.139998 38 H 8.110628 10.349080 5.836241 3.483978 9.167672 39 H 6.634197 8.688044 4.894492 3.489083 7.492489 40 H 5.128555 7.204080 2.519698 5.651247 6.210444 41 H 4.121983 4.353704 4.999509 10.842405 4.442593 42 H 7.036552 6.029479 8.306979 15.014308 6.979270 43 H 6.656174 5.978974 7.432205 14.713261 6.893938 44 H 3.259954 3.978599 4.038726 10.910513 4.128324 45 H 2.506885 4.192597 2.724862 9.139309 3.744308 46 H 5.565101 6.844489 2.972880 9.620394 6.558384 47 H 6.612046 7.847648 3.467809 10.532247 7.686547 48 H 6.028851 6.828327 4.173143 11.315565 6.889989 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332644 1.550279 0.000000 14 C 4.757851 2.549513 1.560284 0.000000 15 C 5.823328 3.914572 2.549921 1.534528 0.000000 16 C 5.431441 2.956395 2.519686 1.506435 2.483362 17 C 7.213108 4.762444 4.813731 3.913961 4.678800 18 C 6.666187 4.352931 4.273118 3.670950 4.347270 19 C 10.383212 8.933361 8.947509 8.927212 9.260107 20 C 7.384655 5.330326 5.292960 4.938432 5.479225 21 C 8.371013 6.359993 6.527522 6.144268 6.769325 22 C 9.253988 7.440802 7.598717 7.344162 7.883454 23 C 9.254724 7.635125 7.637327 7.540667 7.923058 24 C 8.372287 6.804301 6.617701 6.603149 6.862545 25 C 7.391534 5.607026 5.360101 5.240021 5.551761 26 C 3.205171 2.505047 1.524031 2.531402 3.009772 27 C 3.568191 3.563121 2.535888 3.625756 3.681608 28 C 4.203058 4.693198 3.806574 4.771994 4.693526 29 C 4.523703 5.048764 4.346820 5.122777 5.147417 30 C 4.237498 4.365209 3.842853 4.415300 4.688992 31 C 3.584148 3.090218 2.554047 3.111837 3.649195 32 H 3.129567 4.454425 5.178353 6.606806 7.553481 33 H 1.081597 2.861583 3.525877 4.817424 5.837199 34 H 4.281832 2.622204 1.931530 2.536928 3.106747 35 H 4.895391 2.768314 2.165950 1.093334 2.160867 36 H 8.138505 5.720397 5.872029 4.950007 5.679380 37 H 8.606662 6.502872 6.806577 6.303114 7.046351 38 H 10.092320 8.299538 8.558226 8.276062 8.865662 39 H 8.626469 7.271416 6.969309 7.084831 7.205711 40 H 6.838574 5.127572 4.648676 4.614752 4.772608 41 H 3.859493 3.810872 2.736482 3.877211 3.825172 42 H 5.346922 6.093339 5.429672 6.175234 6.117879 43 H 4.902177 5.042142 4.687621 5.084946 5.405946 44 H 2.748660 1.091605 2.187455 2.818661 4.240886 45 H 3.314488 1.091668 2.179274 2.761071 4.184081 46 H 5.981094 4.192755 2.765395 2.163006 1.091741 47 H 6.787355 4.713556 3.502546 2.171211 1.092239 48 H 5.787576 4.240501 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610189 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026313 2.502250 3.721979 1.400483 22 C 5.972773 4.403664 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438658 2.791084 24 C 5.538798 4.937616 3.764483 2.456426 2.420365 25 C 4.154521 3.757127 2.486619 3.724069 1.399826 26 C 3.861389 6.237279 5.764052 10.336339 6.786023 27 C 4.890335 7.259072 6.597028 10.623139 7.434022 28 C 6.140718 8.543346 7.946927 11.972655 8.815748 29 C 6.575365 8.973374 8.566076 12.990127 9.583936 30 C 5.852803 8.173550 7.947322 12.764360 9.096511 31 C 4.503733 6.807738 6.584546 11.501000 7.754046 32 H 6.771839 7.996051 7.091451 8.940602 7.186791 33 H 5.693870 7.604708 7.196165 11.288386 8.065625 34 H 2.522485 4.278936 3.262430 7.142184 3.856187 35 H 2.120273 4.255642 4.327227 9.806256 5.702957 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817356 2.737926 2.724185 4.589581 2.159709 38 H 6.862702 5.071774 4.650707 2.671082 3.405947 39 H 6.184733 5.877936 4.636272 2.673106 3.405342 40 H 3.772839 4.023325 2.683261 4.600321 2.149141 41 H 4.929958 7.191084 6.352628 9.895168 7.004770 42 H 7.641056 10.040351 9.644635 14.016552 10.657954 43 H 6.484417 8.709551 8.627260 13.634090 9.850244 44 H 3.351608 5.078126 4.946083 9.820931 6.065551 45 H 2.564232 3.917497 3.498399 8.054240 4.423306 46 H 2.756048 4.794563 4.179201 8.561158 5.074742 47 H 2.696659 4.495594 4.398073 9.428343 5.583303 48 H 3.437404 5.712054 5.401934 10.235729 6.524971 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407411 1.399561 0.000000 24 C 2.789411 2.426711 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043174 9.094190 9.062675 7.972160 6.755442 27 C 8.751722 9.673161 9.446133 8.242698 7.147597 28 C 10.133518 11.059501 10.815948 9.594839 8.519469 29 C 10.860048 11.885020 11.770822 10.608540 9.453279 30 C 10.304278 11.426030 11.472655 10.406403 9.166381 31 C 8.939916 10.082320 10.183416 9.165246 7.896504 32 H 7.977290 8.427355 8.140656 7.360225 6.849278 33 H 9.076999 10.046658 10.108053 9.211238 8.148936 34 H 5.175520 6.058451 5.889977 4.774780 3.598481 35 H 6.796183 8.068377 8.396177 7.547218 6.170877 36 H 2.926049 4.245382 5.259625 5.274999 4.279024 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146623 1.083823 41 H 8.344048 9.150926 8.790045 7.531571 6.537525 42 H 11.939728 12.955295 12.815457 11.634099 10.498742 43 H 11.007175 12.180931 12.313798 11.297193 10.025305 44 H 7.008906 8.169811 8.492899 7.736928 6.502660 45 H 5.355587 6.449326 6.740474 6.029356 4.845666 46 H 6.432153 7.417532 7.287161 6.130159 4.898614 47 H 6.784382 7.936868 8.077464 7.109400 5.797455 48 H 7.829530 8.930559 8.921519 7.810008 6.527765 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555765 5.486429 6.282382 7.062415 7.116593 33 H 3.026025 3.484142 3.852084 3.854850 3.435924 34 H 3.200846 3.615030 5.001348 5.883097 5.640079 35 H 2.739865 4.020293 4.968302 5.018283 4.062166 36 H 7.288120 8.332783 9.610364 10.006599 9.160157 37 H 8.325722 9.172563 10.535592 11.145400 10.466070 38 H 10.066724 10.690426 12.076623 12.870389 12.364814 39 H 8.213251 8.302436 9.607601 10.716214 10.653818 40 H 5.948187 6.225124 7.577955 8.564172 8.370316 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734896 3.973922 4.898685 4.949044 4.018688 45 H 3.456499 4.470859 5.687000 6.109059 5.412055 46 H 3.350395 3.701916 4.812316 5.528504 5.299699 47 H 4.010667 4.736852 5.666145 6.000045 5.444442 48 H 2.669735 3.181395 3.947192 4.292486 3.923312 31 32 33 34 35 31 C 0.000000 32 H 6.411534 0.000000 33 H 2.987875 4.162497 0.000000 34 H 4.436403 4.880991 4.865396 0.000000 35 H 2.792148 7.124608 4.746485 3.537612 0.000000 36 H 7.798898 8.815421 8.533875 5.318148 5.198803 37 H 9.084061 8.440482 9.244512 5.702709 6.800872 38 H 11.008033 9.191834 10.887737 7.081080 8.937799 39 H 9.484251 7.399702 9.493860 5.053121 8.091921 40 H 7.155986 6.464053 7.559619 2.810540 5.629114 41 H 3.371464 5.128757 4.055796 3.180205 4.515087 42 H 3.388367 7.825359 4.616182 6.935454 6.025877 43 H 2.133801 7.914542 3.969326 6.558044 4.529358 44 H 2.787701 5.163009 2.714189 3.617892 2.592944 45 H 4.094692 4.590171 3.807009 2.510066 3.091216 46 H 4.293679 7.291116 6.156114 2.657925 3.062331 47 H 4.447389 8.528197 6.766044 3.934007 2.517888 48 H 3.119813 7.773027 5.643918 3.751440 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309950 0.000000 38 H 4.712094 2.466652 0.000000 39 H 6.289129 4.958116 4.298252 0.000000 40 H 4.746985 4.295629 4.958571 2.481845 0.000000 41 H 8.267805 8.877856 10.191211 7.486477 5.567666 42 H 11.068920 12.228536 13.944798 11.703243 9.590487 43 H 9.643820 11.082725 13.086141 11.599286 9.273992 44 H 5.966035 7.004354 8.971543 8.267166 6.075328 45 H 4.825033 5.459952 7.269923 6.604284 4.538110 46 H 5.807169 6.867855 8.445898 6.358200 4.011416 47 H 5.388555 6.974370 8.872172 7.525555 5.128783 48 H 6.710502 8.108406 9.923110 8.076617 5.683667 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466640 5.945767 4.491574 0.000000 45 H 4.550931 7.164022 6.059297 1.779292 0.000000 46 H 3.530791 6.493089 6.136208 4.755740 4.369450 47 H 4.902365 6.922393 6.029076 4.927150 4.844577 48 H 3.520045 5.196615 4.635341 4.446887 4.747880 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722980 0.0649761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217017400 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000034 -0.000023 0.000023 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3227 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1714 1445. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000337 -0.000004425 -0.000002227 2 9 -0.000001199 -0.000001785 -0.000000603 3 9 0.000002090 0.000004373 0.000001453 4 8 0.000000719 0.000001153 0.000000401 5 7 -0.000003274 0.000001377 0.000001098 6 7 -0.000002764 0.000002059 0.000002016 7 7 -0.000004081 0.000002791 0.000002862 8 7 0.000000616 -0.000001366 -0.000001056 9 7 0.000001095 0.000001599 0.000000264 10 6 -0.000003412 0.000003517 0.000002875 11 6 -0.000003843 0.000001688 0.000002185 12 6 -0.000001911 -0.000000774 0.000000277 13 6 -0.000000360 0.000000449 0.000000003 14 6 0.000001206 -0.000001534 -0.000000942 15 6 0.000002860 -0.000001068 -0.000001298 16 6 0.000000346 -0.000002253 -0.000001413 17 6 -0.000000064 -0.000003756 -0.000001809 18 6 0.000000458 -0.000002402 -0.000001078 19 6 0.000001208 0.000000854 0.000000256 20 6 0.000000668 -0.000001455 -0.000000881 21 6 -0.000000100 -0.000002291 -0.000001204 22 6 0.000000252 -0.000001535 -0.000000881 23 6 0.000000823 0.000000142 -0.000000197 24 6 0.000001469 0.000000937 0.000000124 25 6 0.000001416 0.000000183 -0.000000301 26 6 0.000000265 0.000000560 0.000000171 27 6 0.000001098 0.000002184 0.000000809 28 6 0.000000848 0.000002877 0.000001212 29 6 0.000000786 0.000001871 0.000000588 30 6 -0.000000200 0.000000189 0.000000311 31 6 -0.000000405 -0.000000320 -0.000000020 32 1 -0.000004036 0.000004234 0.000003364 33 1 -0.000003405 0.000001328 0.000001748 34 1 0.000000709 0.000000882 0.000000176 35 1 0.000000336 -0.000002445 -0.000001357 36 1 -0.000000251 -0.000004851 -0.000002304 37 1 -0.000000923 -0.000003394 -0.000001407 38 1 -0.000000552 -0.000002066 -0.000000863 39 1 0.000002320 0.000002134 0.000000355 40 1 0.000002031 0.000000762 -0.000000325 41 1 0.000001521 0.000003097 0.000001023 42 1 0.000000717 0.000002352 0.000000985 43 1 -0.000000751 -0.000000545 -0.000000042 44 1 -0.000002609 -0.000001226 0.000000085 45 1 -0.000002154 -0.000000798 0.000000349 46 1 0.000003465 -0.000000188 -0.000001206 47 1 0.000003480 -0.000002324 -0.000002209 48 1 0.000003156 -0.000000791 -0.000001370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004851 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000099 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= -8.19D-12 DEPred=-4.87D-11 R= 1.68D-01 Trust test= 1.68D-01 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-1.48750279D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616932D-03 Quartic linear search produced a step of -0.45548. Iteration 1 RMS(Cart)= 0.00002137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 -0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06283 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 0.00000 2.06295 R21 2.94851 -0.00000 -0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00829 -0.00000 -0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 -0.00000 0.00000 -0.00000 1.90657 A17 1.85650 -0.00000 -0.00000 -0.00000 -0.00000 1.85650 A18 1.93007 -0.00000 -0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 0.00000 0.00000 -0.00000 0.00000 1.90534 A21 1.91530 0.00000 -0.00000 0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 -0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 -0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 0.00000 1.92153 A25 1.90483 0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92529 A27 1.93659 0.00000 -0.00000 0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 -0.00000 0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 -0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 -0.00000 -0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 -0.00000 -0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 -0.00000 -0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 -0.00000 -0.00000 0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 0.00000 2.11156 A44 2.24517 0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 -0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 -0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 -0.00000 0.00000 -0.00000 2.09050 A50 2.08108 -0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10563 0.00000 -0.00000 0.00000 -0.00000 2.10563 A52 2.09693 -0.00000 -0.00000 0.00000 -0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 -0.00000 -0.00000 0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 0.00000 -0.00000 0.00000 0.00000 2.09327 A59 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 -0.00000 -0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 -0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 -0.00000 -0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 -0.00000 -0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 0.00000 0.00000 -0.00000 0.00000 2.04744 A69 2.08818 -0.00000 -0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 0.00000 0.00000 -0.00000 0.00000 2.10149 A72 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A78 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 A79 2.12511 -0.00000 -0.00000 0.00000 -0.00000 2.12511 A80 2.07961 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A82 2.05467 -0.00000 -0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 -0.00000 -0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14339 0.00000 0.00000 -0.00000 0.00000 3.14339 D1 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D2 3.12149 0.00000 0.00001 0.00000 0.00001 3.12150 D3 0.00743 -0.00000 -0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 -0.00000 0.00000 -0.00000 0.00000 -3.11002 D5 1.18026 -0.00000 0.00001 0.00000 0.00001 1.18027 D6 -0.94346 0.00000 0.00001 0.00000 0.00001 -0.94345 D7 -3.03980 -0.00000 0.00001 0.00000 0.00001 -3.03979 D8 0.00775 -0.00000 0.00000 -0.00000 -0.00000 0.00775 D9 3.08010 -0.00000 -0.00000 -0.00000 -0.00000 3.08010 D10 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D11 3.13775 -0.00000 -0.00000 0.00000 -0.00000 3.13775 D12 -3.07409 0.00000 0.00000 0.00000 0.00000 -3.07408 D13 0.07335 -0.00000 0.00000 0.00000 0.00000 0.07335 D14 -1.58555 -0.00000 -0.00000 -0.00000 -0.00000 -1.58555 D15 2.55989 -0.00000 -0.00000 -0.00000 -0.00000 2.55989 D16 0.50551 0.00000 -0.00000 -0.00000 -0.00000 0.50550 D17 1.47150 -0.00000 -0.00000 -0.00000 -0.00001 1.47149 D18 -0.66625 -0.00000 -0.00000 -0.00000 -0.00001 -0.66625 D19 -2.72064 0.00000 -0.00000 -0.00000 -0.00001 -2.72064 D20 -0.00359 -0.00000 -0.00000 -0.00000 -0.00000 -0.00359 D21 3.13136 0.00000 -0.00000 -0.00000 -0.00000 3.13136 D22 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 D23 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D24 0.00687 -0.00000 -0.00000 -0.00000 -0.00000 0.00687 D25 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D26 -0.00592 -0.00000 0.00000 -0.00000 -0.00000 -0.00592 D27 -3.12792 -0.00000 -0.00001 -0.00000 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0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 -0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 0.00000 0.00037 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.800805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963356 7.933974 6.651630 2 9 0 -2.033477 10.791902 2.892948 3 9 0 2.330424 9.570810 -0.073280 4 8 0 1.107538 8.410826 4.416120 5 7 0 1.139996 11.152617 5.064390 6 7 0 2.168760 10.875899 5.890106 7 7 0 2.738535 12.508535 4.434595 8 7 0 -0.478883 7.355817 6.488331 9 7 0 3.707014 4.241708 12.056726 10 6 0 3.100298 11.713507 5.476450 11 6 0 1.500078 12.121397 4.200888 12 6 0 -0.086692 10.387076 5.130333 13 6 0 -0.047048 9.169785 4.171170 14 6 0 -1.327774 8.298337 4.357737 15 6 0 -1.293617 7.068921 3.440053 16 6 0 -1.457888 7.852543 5.790805 17 6 0 -2.195280 7.250114 8.027581 18 6 0 -0.874479 7.014112 7.766719 19 6 0 2.936084 4.714018 11.333928 20 6 0 0.108859 6.431825 8.698279 21 6 0 -0.140724 6.388274 10.075655 22 6 0 0.780871 5.823533 10.942997 23 6 0 1.975860 5.299569 10.436800 24 6 0 2.241295 5.347012 9.064431 25 6 0 1.310575 5.910813 8.204377 26 6 0 0.048635 9.668731 2.734309 27 6 0 1.163733 9.371490 1.952150 28 6 0 1.248231 9.869670 0.660840 29 6 0 0.260973 10.664948 0.101224 30 6 0 -0.856144 10.968326 0.872969 31 6 0 -0.940068 10.468431 2.161396 32 1 0 4.072600 11.757345 5.945534 33 1 0 0.833762 12.504647 3.439972 34 1 0 1.010898 8.011551 5.298139 35 1 0 -2.196967 8.913817 4.110620 36 1 0 -2.752105 7.042066 8.928911 37 1 0 -1.053407 6.815246 10.477737 38 1 0 0.587718 5.792786 12.009291 39 1 0 3.170529 4.941110 8.680824 40 1 0 1.505616 5.946035 7.138829 41 1 0 1.961095 8.762096 2.357475 42 1 0 0.371482 11.034074 -0.911211 43 1 0 -1.661406 11.585881 0.492840 44 1 0 -0.929909 11.037470 4.890382 45 1 0 -0.180545 10.044664 6.162652 46 1 0 -0.400371 6.477148 3.649371 47 1 0 -2.176684 6.447456 3.604247 48 1 0 -1.273995 7.375099 2.391691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812496 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668733 4.225583 4.795386 0.000000 5 N 5.451283 3.862151 5.505896 2.817575 0.000000 6 N 5.964348 5.162249 6.106666 3.061930 1.347863 7 N 7.638940 5.300529 5.396084 4.410409 2.188717 8 N 2.556078 5.210588 7.473496 2.814931 4.366242 9 N 9.345680 12.642513 13.320337 9.083925 10.160857 10 C 7.241119 5.820609 5.998613 4.000387 2.080186 11 C 6.592638 3.995533 5.046136 3.737479 1.346784 12 C 4.075198 2.993284 5.795371 2.416992 1.447469 13 C 4.023028 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976825 5.885194 2.438607 3.838771 15 C 3.721636 3.835011 5.633527 2.918726 5.023696 16 C 1.736111 4.167578 7.189662 2.963587 4.262296 17 C 1.717803 6.239784 9.565123 5.029762 5.927402 18 C 2.540271 6.274441 8.847242 4.135905 5.337407 19 C 8.191179 11.527678 12.412882 8.053945 9.164529 20 C 3.985440 7.569792 9.577517 4.821897 6.046013 21 C 4.698977 8.635146 10.919523 6.138339 7.032211 22 C 6.073634 9.869577 11.738891 7.028579 7.942678 23 C 6.757474 10.156289 11.350374 6.832459 7.988719 24 C 6.293042 9.274034 10.067084 5.681475 7.135702 25 C 4.977016 7.951037 9.107978 4.543367 6.112702 26 C 5.237067 2.371049 3.619214 2.352039 2.970229 27 C 6.417509 3.622820 2.345904 2.645219 3.585947 28 C 7.574559 4.074608 1.341414 4.031147 4.587910 29 C 7.795019 3.615845 2.347386 4.941261 5.063943 30 C 6.858612 2.344686 3.605920 4.790697 4.646133 31 C 5.538895 1.354749 4.061480 3.675623 3.636228 32 H 8.038744 6.894531 6.636433 4.725452 3.121263 33 H 6.754546 3.384345 4.815634 4.217486 2.135532 34 H 4.199125 4.773208 5.746701 0.972994 3.152396 35 H 2.829164 2.244250 6.199511 3.356499 4.130040 36 H 2.454820 7.142167 10.642654 6.093901 6.854167 37 H 4.420244 8.619940 11.417854 6.630140 7.275172 38 H 6.774906 10.722385 12.778850 8.048639 8.790020 39 H 7.120351 9.737195 9.938523 5.872185 7.468901 40 H 4.915381 7.350858 8.113804 3.694158 5.616536 41 H 6.586027 4.512588 2.588242 2.256096 3.703536 42 H 8.827702 4.507116 2.584710 5.983616 6.025983 43 H 7.277513 2.555261 4.507296 5.756749 5.379093 44 H 4.107138 2.295193 6.117091 3.357882 2.080395 45 H 3.526775 3.831800 6.739166 2.716424 2.043911 46 H 4.207707 4.675074 5.557528 2.569203 5.122014 47 H 3.480680 4.404619 6.602543 3.911531 5.938933 48 H 4.616639 3.535903 4.887644 3.292832 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445094 6.412496 0.000000 9 N 9.187270 11.286065 7.630625 0.000000 10 C 1.319266 1.359560 5.729214 9.974764 0.000000 11 C 2.202693 1.318435 5.644416 11.343467 2.086656 12 C 2.429665 3.600910 3.344623 10.006632 3.469312 13 C 3.282587 4.356159 2.974256 10.028007 4.252066 14 C 4.606271 5.853763 2.479595 10.053844 5.702870 15 C 5.699465 6.843739 3.168297 10.355989 6.710110 16 C 4.722618 6.413075 1.300666 8.886851 5.981883 17 C 6.063000 8.056244 2.307917 7.753812 7.380603 18 C 5.262734 7.371946 1.381134 6.861521 6.567229 19 C 8.257891 10.411259 6.490062 1.157518 9.128519 20 C 5.646133 7.875316 2.466389 5.387253 6.872049 21 C 6.556776 8.807342 3.730869 4.830888 7.746936 22 C 7.279035 9.533152 4.876364 3.507831 8.363891 23 C 7.197575 9.411552 5.083731 2.596175 8.185843 24 C 6.375750 8.542250 4.250995 3.510536 7.358244 25 C 5.544764 7.731769 2.869670 4.834194 6.657023 26 C 3.988889 4.265093 4.440780 11.390513 4.584003 27 C 4.333685 4.299254 5.228582 11.614018 4.653602 28 C 5.404174 4.840025 6.577388 12.945493 5.479049 29 C 6.098795 5.321206 7.231381 14.002401 6.168816 30 C 5.859203 5.289532 6.687664 13.825565 6.115617 31 C 4.871768 4.781379 5.350086 12.581137 5.372556 32 H 2.098721 2.151035 6.354847 9.693561 1.080432 33 H 3.230820 2.148826 6.125845 12.279259 3.148068 34 H 3.145720 4.894210 2.016431 8.195076 4.254628 35 H 5.106458 6.114421 3.321549 10.946516 6.145305 36 H 6.938841 8.957024 3.349986 7.703600 8.245754 37 H 6.922255 9.127536 4.066651 5.637190 8.139969 38 H 8.110620 10.349073 5.836240 3.483978 9.167661 39 H 6.634257 8.688095 4.894491 3.489082 7.492550 40 H 5.128609 7.204122 2.519696 5.651247 6.210495 41 H 4.121986 4.353693 4.999508 10.842399 4.442591 42 H 7.036557 6.029479 8.306980 15.014307 6.979274 43 H 6.656180 5.978981 7.432209 14.713269 6.893946 44 H 3.259954 3.978600 4.038741 10.910542 4.128325 45 H 2.506884 4.192597 2.724879 9.139339 3.744308 46 H 5.565100 6.844482 2.972864 9.620365 6.558381 47 H 6.612045 7.847645 3.467794 10.532219 7.686545 48 H 6.028853 6.828324 4.173133 11.315543 6.889989 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332641 1.550278 0.000000 14 C 4.757850 2.549513 1.560284 0.000000 15 C 5.823325 3.914571 2.549920 1.534528 0.000000 16 C 5.431437 2.956393 2.519685 1.506435 2.483362 17 C 7.213089 4.762428 4.813724 3.913962 4.678808 18 C 6.666185 4.352932 4.273118 3.670949 4.347266 19 C 10.383238 8.933384 8.947516 8.927209 9.260086 20 C 7.384663 5.330337 5.292963 4.938430 5.479213 21 C 8.371010 6.359996 6.527520 6.144267 6.769317 22 C 9.253992 7.440810 7.598717 7.344161 7.883443 23 C 9.254744 7.635145 7.637333 7.540664 7.923040 24 C 8.372320 6.804329 6.617712 6.603147 6.862522 25 C 7.391562 5.607052 5.360112 5.240019 5.551740 26 C 3.205169 2.505047 1.524031 2.531402 3.009772 27 C 3.568184 3.563120 2.535887 3.625757 3.681609 28 C 4.203052 4.693196 3.806574 4.771995 4.693528 29 C 4.523701 5.048764 4.346820 5.122778 5.147420 30 C 4.237500 4.365210 3.842853 4.415301 4.688994 31 C 3.584151 3.090219 2.554047 3.111838 3.649195 32 H 3.129567 4.454426 5.178354 6.606806 7.553479 33 H 1.081597 2.861584 3.525873 4.817423 5.837196 34 H 4.281832 2.622209 1.931531 2.536925 3.106739 35 H 4.895392 2.768314 2.165949 1.093334 2.160867 36 H 8.138480 5.720377 5.872020 4.950007 5.679391 37 H 8.606645 6.502864 6.806570 6.303113 7.046350 38 H 10.092317 8.299542 8.558224 8.276061 8.865652 39 H 8.626514 7.271453 6.969324 7.084828 7.205682 40 H 6.838612 5.127606 4.648691 4.614748 4.772581 41 H 3.859483 3.810870 2.736482 3.877212 3.825175 42 H 5.346920 6.093339 5.429672 6.175236 6.117883 43 H 4.902182 5.042142 4.687620 5.084947 5.405947 44 H 2.748661 1.091605 2.187454 2.818662 4.240887 45 H 3.314489 1.091668 2.179275 2.761070 4.184080 46 H 5.981089 4.192753 2.765394 2.163005 1.091741 47 H 6.787354 4.713556 3.502545 2.171211 1.092239 48 H 5.787574 4.240501 2.809419 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026314 2.502250 3.721979 1.400483 22 C 5.972773 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538797 4.937616 3.764483 2.456426 2.420365 25 C 4.154520 3.757127 2.486619 3.724069 1.399826 26 C 3.861388 6.237274 5.764051 10.336343 6.786024 27 C 4.890334 7.259068 6.597025 10.623136 7.434020 28 C 6.140718 8.543343 7.946925 11.972652 8.815746 29 C 6.575365 8.973372 8.566076 12.990128 9.583936 30 C 5.852804 8.173547 7.947322 12.764366 9.096514 31 C 4.503733 6.807734 6.584547 11.501007 7.754049 32 H 6.771834 7.996023 7.091443 8.940633 7.186795 33 H 5.693869 7.604694 7.196165 11.288410 8.065634 34 H 2.522481 4.278927 3.262425 7.142186 3.856185 35 H 2.120273 4.255642 4.327229 9.806258 5.702959 36 H 3.489926 1.079692 2.208382 6.599954 2.934400 37 H 4.817357 2.737928 2.724185 4.589581 2.159709 38 H 6.862702 5.071775 4.650708 2.671082 3.405947 39 H 6.184731 5.877936 4.636272 2.673106 3.405342 40 H 3.772837 4.023324 2.683260 4.600321 2.149140 41 H 4.929958 7.191080 6.352624 9.895162 7.004765 42 H 7.641057 10.040349 9.644634 14.016551 10.657953 43 H 6.484417 8.709548 8.627261 13.634097 9.850248 44 H 3.351609 5.078114 4.946088 9.820958 6.065565 45 H 2.564229 3.917477 3.498402 8.054269 4.423320 46 H 2.756047 4.794570 4.179194 8.561131 5.074726 47 H 2.696660 4.495608 4.398069 9.428317 5.583289 48 H 3.437404 5.712061 5.401930 10.235708 6.524961 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043172 9.094189 9.062678 7.972167 6.755448 27 C 8.751715 9.673154 9.446130 8.242700 7.147600 28 C 10.133511 11.059494 10.815945 9.594840 8.519471 29 C 10.860044 11.885017 11.770822 10.608543 9.453282 30 C 10.304278 11.426031 11.472660 10.406409 9.166387 31 C 8.939917 10.082322 10.183422 9.165255 7.896511 32 H 7.977276 8.427351 8.140679 7.360270 6.849314 33 H 9.077000 10.046665 10.108073 9.211266 8.148960 34 H 5.175512 6.058446 5.889978 4.774789 3.598490 35 H 6.796186 8.068380 8.396179 7.547219 6.170877 36 H 2.926051 4.245384 5.259627 5.274999 4.279024 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344038 9.150916 8.790040 7.531571 6.537526 42 H 11.939725 12.955292 12.815457 11.634101 10.498745 43 H 11.007177 12.180935 12.313804 11.297201 10.025312 44 H 7.008915 8.169826 8.492923 7.736958 6.502687 45 H 5.355592 6.449338 6.740500 6.029392 4.845699 46 H 6.432141 7.417515 7.287137 6.130129 4.898586 47 H 6.784376 7.936855 8.077441 7.109369 5.797427 48 H 7.829523 8.930547 8.921500 7.809985 6.527745 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555769 5.486432 6.282386 7.062422 7.116600 33 H 3.026020 3.484130 3.852072 3.854843 3.435923 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739865 4.020294 4.968303 5.018285 4.062167 36 H 7.288114 8.332779 9.610361 10.006596 9.160153 37 H 8.325716 9.172553 10.535583 11.145394 10.466067 38 H 10.066720 10.690417 12.076614 12.870384 12.364814 39 H 8.213261 8.302442 9.607605 10.716220 10.653827 40 H 5.948198 6.225132 7.577961 8.564179 8.370324 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973919 4.898681 4.949041 4.018686 45 H 3.456499 4.470859 5.687000 6.109059 5.412055 46 H 3.350395 3.701918 4.812319 5.528507 5.299700 47 H 4.010667 4.736854 5.666148 6.000048 5.444444 48 H 2.669735 3.181397 3.947195 4.292489 3.923314 31 32 33 34 35 31 C 0.000000 32 H 6.411540 0.000000 33 H 2.987876 4.162497 0.000000 34 H 4.436404 4.880995 4.865395 0.000000 35 H 2.792149 7.124608 4.746488 3.537610 0.000000 36 H 7.798892 8.815384 8.533855 5.318139 5.198803 37 H 9.084059 8.440447 9.244502 5.702696 6.800875 38 H 11.008034 9.191818 10.887738 7.081071 8.937802 39 H 9.484262 7.399771 9.493898 5.053135 8.091921 40 H 7.155996 6.464108 7.559651 2.810560 5.629112 41 H 3.371464 5.128757 4.055781 3.180203 4.515088 42 H 3.388367 7.825366 4.616175 6.935453 6.025878 43 H 2.133801 7.914551 3.969330 6.558044 4.529359 44 H 2.787700 5.163009 2.714191 3.617897 2.592946 45 H 4.094692 4.590171 3.807010 2.510073 3.091215 46 H 4.293679 7.291113 6.156109 2.657915 3.062331 47 H 4.447390 8.528195 6.766042 3.933998 2.517888 48 H 3.119814 7.773028 5.643916 3.751432 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309953 0.000000 38 H 4.712097 2.466652 0.000000 39 H 6.289130 4.958116 4.298251 0.000000 40 H 4.746985 4.295629 4.958571 2.481845 0.000000 41 H 8.267800 8.877843 10.191198 7.486481 5.567675 42 H 11.068917 12.228530 13.944792 11.703248 9.590492 43 H 9.643816 11.082725 13.086144 11.599296 9.274000 44 H 5.966018 7.004353 8.971553 8.267203 6.075360 45 H 4.825008 5.459943 7.269930 6.604328 4.538151 46 H 5.807179 6.867849 8.445883 6.358165 4.011382 47 H 5.388573 6.974374 8.872163 7.525517 5.128746 48 H 6.710512 8.108405 9.923101 8.076589 5.683642 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945764 4.491573 0.000000 45 H 4.550931 7.164022 6.059297 1.779292 0.000000 46 H 3.530793 6.493092 6.136209 4.755740 4.369448 47 H 4.902368 6.922397 6.029078 4.927151 4.844576 48 H 3.520048 5.196619 4.635343 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217763858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000016 0.000010 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1278 223. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2232 1109. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000093 -0.000004313 -0.000002113 2 9 -0.000001165 -0.000001855 -0.000000580 3 9 0.000001994 0.000004359 0.000001518 4 8 0.000000765 0.000001300 0.000000340 5 7 -0.000002909 0.000001115 0.000001449 6 7 -0.000002983 0.000001996 0.000001890 7 7 -0.000004050 0.000003141 0.000002924 8 7 0.000000813 -0.000001291 -0.000000918 9 7 0.000001179 0.000001588 0.000000358 10 6 -0.000003738 0.000003310 0.000002731 11 6 -0.000003520 0.000001749 0.000001975 12 6 -0.000001922 -0.000000393 0.000000417 13 6 -0.000000064 0.000000018 0.000000004 14 6 0.000000928 -0.000001582 -0.000001032 15 6 0.000002834 -0.000001143 -0.000001433 16 6 0.000000494 -0.000002261 -0.000001302 17 6 -0.000000077 -0.000003924 -0.000001947 18 6 0.000000422 -0.000002250 -0.000001205 19 6 0.000001176 0.000000842 0.000000210 20 6 0.000000582 -0.000001433 -0.000000839 21 6 -0.000000171 -0.000002244 -0.000001047 22 6 -0.000000026 -0.000001449 -0.000000759 23 6 0.000000894 0.000000128 -0.000000248 24 6 0.000001651 0.000000922 -0.000000049 25 6 0.000001504 0.000000143 -0.000000410 26 6 0.000000232 0.000000672 0.000000233 27 6 0.000001065 0.000002227 0.000000794 28 6 0.000001183 0.000002807 0.000001059 29 6 0.000000592 0.000001882 0.000000692 30 6 -0.000000238 0.000000261 0.000000253 31 6 -0.000000424 -0.000000243 -0.000000020 32 1 -0.000004083 0.000004213 0.000003340 33 1 -0.000003528 0.000001339 0.000001702 34 1 0.000000672 0.000000853 0.000000239 35 1 0.000000342 -0.000002464 -0.000001322 36 1 -0.000000257 -0.000004890 -0.000002330 37 1 -0.000000890 -0.000003462 -0.000001432 38 1 -0.000000578 -0.000002092 -0.000000833 39 1 0.000002347 0.000002159 0.000000335 40 1 0.000002053 0.000000769 -0.000000287 41 1 0.000001518 0.000003041 0.000001027 42 1 0.000000737 0.000002365 0.000000930 43 1 -0.000000718 -0.000000539 -0.000000038 44 1 -0.000002656 -0.000001251 0.000000157 45 1 -0.000002194 -0.000000861 0.000000308 46 1 0.000003466 -0.000000208 -0.000001174 47 1 0.000003528 -0.000002272 -0.000002212 48 1 0.000003126 -0.000000778 -0.000001355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004890 RMS 0.000001852 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 0.000000021 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= -2.46D-11 DEPred=-2.80D-11 R= 8.77D-01 Trust test= 8.77D-01 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-4.04107398D-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= 2.44616928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 -0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-6.308276D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963358 7.933968 6.651628 2 9 0 -2.033478 10.791903 2.892948 3 9 0 2.330425 9.570810 -0.073279 4 8 0 1.107536 8.410825 4.416119 5 7 0 1.139998 11.152615 5.064390 6 7 0 2.168760 10.875896 5.890108 7 7 0 2.738540 12.508528 4.434595 8 7 0 -0.478884 7.355819 6.488332 9 7 0 3.707018 4.241714 12.056727 10 6 0 3.100300 11.713502 5.476452 11 6 0 1.500083 12.121392 4.200887 12 6 0 -0.086692 10.387076 5.130332 13 6 0 -0.047049 9.169784 4.171170 14 6 0 -1.327776 8.298338 4.357737 15 6 0 -1.293621 7.068923 3.440052 16 6 0 -1.457890 7.852543 5.790805 17 6 0 -2.195282 7.250108 8.027579 18 6 0 -0.874480 7.014111 7.766718 19 6 0 2.936086 4.714023 11.333928 20 6 0 0.108859 6.431825 8.698279 21 6 0 -0.140725 6.388271 10.075654 22 6 0 0.780871 5.823532 10.942997 23 6 0 1.975862 5.299573 10.436800 24 6 0 2.241298 5.347018 9.064431 25 6 0 1.310577 5.910818 8.204377 26 6 0 0.048635 9.668731 2.734309 27 6 0 1.163732 9.371490 1.952150 28 6 0 1.248232 9.869670 0.660841 29 6 0 0.260973 10.664949 0.101225 30 6 0 -0.856144 10.968327 0.872969 31 6 0 -0.940068 10.468431 2.161396 32 1 0 4.072602 11.757340 5.945538 33 1 0 0.833768 12.504641 3.439968 34 1 0 1.010897 8.011552 5.298139 35 1 0 -2.196969 8.913819 4.110622 36 1 0 -2.752107 7.042057 8.928909 37 1 0 -1.053410 6.815240 10.477737 38 1 0 0.587716 5.792784 12.009291 39 1 0 3.170533 4.941120 8.680825 40 1 0 1.505619 5.946042 7.138830 41 1 0 1.961094 8.762095 2.357476 42 1 0 0.371483 11.034076 -0.911210 43 1 0 -1.661405 11.585883 0.492840 44 1 0 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6.239786 9.565124 5.029763 5.927406 18 C 2.540271 6.274442 8.847242 4.135905 5.337407 19 C 8.191180 11.527677 12.412880 8.053944 9.164524 20 C 3.985440 7.569792 9.577516 4.821896 6.046011 21 C 4.698978 8.635147 10.919523 6.138340 7.032211 22 C 6.073634 9.869577 11.738890 7.028579 7.942676 23 C 6.757474 10.156289 11.350372 6.832457 7.988714 24 C 6.293042 9.274033 10.067081 5.681472 7.135695 25 C 4.977016 7.951036 9.107976 4.543364 6.112696 26 C 5.237069 2.371049 3.619214 2.352039 2.970229 27 C 6.417510 3.622820 2.345904 2.645218 3.585946 28 C 7.574560 4.074608 1.341414 4.031147 4.587909 29 C 7.795021 3.615845 2.347386 4.941261 5.063942 30 C 6.858614 2.344686 3.605920 4.790697 4.646133 31 C 5.538898 1.354749 4.061481 3.675623 3.636228 32 H 8.038748 6.894533 6.636433 4.725452 3.121263 33 H 6.754553 3.384347 4.815626 4.217482 2.135532 34 H 4.199125 4.773208 5.746701 0.972994 3.152393 35 H 2.829165 2.244250 6.199513 3.356499 4.130039 36 H 2.454819 7.142170 10.642655 6.093902 6.854172 37 H 4.420244 8.619942 11.417856 6.630142 7.275175 38 H 6.774906 10.722386 12.778850 8.048640 8.790020 39 H 7.120351 9.737192 9.938518 5.872182 7.468892 40 H 4.915381 7.350856 8.113801 3.694154 5.616527 41 H 6.586028 4.512588 2.588242 2.256095 3.703535 42 H 8.827704 4.507116 2.584710 5.983616 6.025982 43 H 7.277516 2.555261 4.507296 5.756749 5.379094 44 H 4.107145 2.295194 6.117090 3.357882 2.080395 45 H 3.526780 3.831800 6.739166 2.716425 2.043911 46 H 4.207704 4.675072 5.557527 2.569204 5.122013 47 H 3.480675 4.404617 6.602545 3.911531 5.938933 48 H 4.616637 3.535900 4.887647 3.292833 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445091 6.412493 0.000000 9 N 9.187262 11.286056 7.630625 0.000000 10 C 1.319266 1.359560 5.729211 9.974755 0.000000 11 C 2.202693 1.318435 5.644413 11.343460 2.086656 12 C 2.429664 3.600910 3.344621 10.006630 3.469312 13 C 3.282587 4.356158 2.974255 10.028006 4.252067 14 C 4.606271 5.853762 2.479596 10.053844 5.702869 15 C 5.699466 6.843738 3.168299 10.355993 6.710111 16 C 4.722618 6.413075 1.300666 8.886852 5.981883 17 C 6.063002 8.056248 2.307917 7.753812 7.380605 18 C 5.262733 7.371946 1.381134 6.861522 6.567227 19 C 8.257884 10.411250 6.490062 1.157518 9.128510 20 C 5.646130 7.875312 2.466389 5.387254 6.872045 21 C 6.556775 8.807342 3.730869 4.830888 7.746934 22 C 7.279032 9.533149 4.876364 3.507831 8.363887 23 C 7.197569 9.411545 5.083731 2.596176 8.185836 24 C 6.375742 8.542240 4.250995 3.510536 7.358233 25 C 5.544756 7.731761 2.869670 4.834194 6.657014 26 C 3.988890 4.265092 4.440780 11.390511 4.584004 27 C 4.333685 4.299251 5.228581 11.614016 4.653602 28 C 5.404174 4.840022 6.577388 12.945491 5.479049 29 C 6.098796 5.321205 7.231381 14.002399 6.168817 30 C 5.859204 5.289532 6.687663 13.825563 6.115618 31 C 4.871769 4.781380 5.350086 12.581136 5.372557 32 H 2.098721 2.151035 6.354843 9.693550 1.080432 33 H 3.230820 2.148826 6.125843 12.279253 3.148068 34 H 3.145719 4.894207 2.016430 8.195075 4.254626 35 H 5.106457 6.114421 3.321549 10.946515 6.145305 36 H 6.938845 8.957029 3.349986 7.703601 8.245758 37 H 6.922257 9.127539 4.066651 5.637190 8.139971 38 H 8.110619 10.349072 5.836240 3.483978 9.167659 39 H 6.634246 8.688081 4.894491 3.489083 7.492536 40 H 5.128599 7.204110 2.519696 5.651248 6.210483 41 H 4.121986 4.353689 4.999508 10.842397 4.442590 42 H 7.036558 6.029477 8.306980 15.014305 6.979275 43 H 6.656181 5.978982 7.432208 14.713268 6.893947 44 H 3.259954 3.978600 4.038741 10.910540 4.128325 45 H 2.506884 4.192597 2.724878 9.139337 3.744308 46 H 5.565101 6.844480 2.972868 9.620370 6.558381 47 H 6.612046 7.847644 3.467796 10.532223 7.686545 48 H 6.028855 6.828324 4.173135 11.315547 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332640 1.550278 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823324 3.914571 2.549920 1.534528 0.000000 16 C 5.431438 2.956394 2.519685 1.506435 2.483361 17 C 7.213093 4.762432 4.813726 3.913962 4.678806 18 C 6.666185 4.352933 4.273118 3.670949 4.347267 19 C 10.383231 8.933382 8.947515 8.927210 9.260090 20 C 7.384660 5.330337 5.292962 4.938431 5.479215 21 C 8.371010 6.359997 6.527521 6.144267 6.769319 22 C 9.253991 7.440810 7.598717 7.344161 7.883445 23 C 9.254739 7.635143 7.637332 7.540665 7.923043 24 C 8.372312 6.804326 6.617710 6.603147 6.862525 25 C 7.391554 5.607049 5.360109 5.240019 5.551743 26 C 3.205168 2.505047 1.524031 2.531403 3.009772 27 C 3.568180 3.563119 2.535887 3.625757 3.681610 28 C 4.203047 4.693196 3.806574 4.771996 4.693529 29 C 4.523699 5.048763 4.346820 5.122779 5.147420 30 C 4.237500 4.365209 3.842853 4.415301 4.688993 31 C 3.584151 3.090219 2.554047 3.111838 3.649194 32 H 3.129567 4.454426 5.178354 6.606806 7.553480 33 H 1.081597 2.861584 3.525871 4.817422 5.837193 34 H 4.281828 2.622208 1.931531 2.536925 3.106741 35 H 4.895392 2.768314 2.165949 1.093334 2.160867 36 H 8.138486 5.720382 5.872022 4.950007 5.679389 37 H 8.606649 6.502867 6.806572 6.303114 7.046351 38 H 10.092317 8.299543 8.558224 8.276061 8.865654 39 H 8.626503 7.271447 6.969321 7.084828 7.205687 40 H 6.838602 5.127601 4.648688 4.614748 4.772585 41 H 3.859478 3.810869 2.736482 3.877213 3.825176 42 H 5.346917 6.093338 5.429672 6.175236 6.117883 43 H 4.902182 5.042142 4.687620 5.084947 5.405946 44 H 2.748662 1.091605 2.187454 2.818662 4.240887 45 H 3.314489 1.091668 2.179275 2.761070 4.184080 46 H 5.981087 4.192753 2.765394 2.163005 1.091741 47 H 6.787353 4.713556 3.502545 2.171211 1.092239 48 H 5.787573 4.240501 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026314 2.502250 3.721979 1.400483 22 C 5.972773 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538797 4.937616 3.764483 2.456426 2.420365 25 C 4.154520 3.757127 2.486619 3.724069 1.399826 26 C 3.861389 6.237276 5.764051 10.336341 6.786024 27 C 4.890335 7.259069 6.597026 10.623135 7.434019 28 C 6.140719 8.543344 7.946925 11.972650 8.815745 29 C 6.575366 8.973373 8.566076 12.990126 9.583935 30 C 5.852804 8.173548 7.947323 12.764364 9.096513 31 C 4.503734 6.807736 6.584547 11.501006 7.754049 32 H 6.771833 7.996025 7.091441 8.940622 7.186790 33 H 5.693870 7.604699 7.196166 11.288404 8.065632 34 H 2.522481 4.278928 3.262425 7.142185 3.856185 35 H 2.120273 4.255642 4.327228 9.806258 5.702958 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817357 2.737929 2.724185 4.589581 2.159709 38 H 6.862702 5.071775 4.650708 2.671082 3.405947 39 H 6.184731 5.877936 4.636272 2.673106 3.405342 40 H 3.772837 4.023324 2.683260 4.600321 2.149141 41 H 4.929958 7.191081 6.352624 9.895160 7.004764 42 H 7.641057 10.040351 9.644635 14.016549 10.657953 43 H 6.484418 8.709550 8.627262 13.634096 9.850248 44 H 3.351611 5.078120 4.946090 9.820957 6.065566 45 H 2.564230 3.917481 3.498403 8.054267 4.423320 46 H 2.756048 4.794569 4.179196 8.561136 5.074730 47 H 2.696659 4.495605 4.398069 9.428321 5.583291 48 H 3.437404 5.712060 5.401931 10.235712 6.524963 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043172 9.094189 9.062677 7.972165 6.755446 27 C 8.751715 9.673154 9.446129 8.242697 7.147598 28 C 10.133511 11.059493 10.815943 9.594837 8.519468 29 C 10.860045 11.885017 11.770821 10.608541 9.453280 30 C 10.304278 11.426031 11.472659 10.406407 9.166385 31 C 8.939918 10.082323 10.183421 9.165253 7.896509 32 H 7.977273 8.427346 8.140670 7.360258 6.849303 33 H 9.077001 10.046664 10.108068 9.211259 8.148954 34 H 5.175512 6.058445 5.889977 4.774786 3.598487 35 H 6.796186 8.068379 8.396179 7.547218 6.170877 36 H 2.926052 4.245384 5.259627 5.274999 4.279024 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344038 9.150915 8.790038 7.531568 6.537523 42 H 11.939725 12.955291 12.815455 11.634098 10.498743 43 H 11.007178 12.180935 12.313803 11.297199 10.025310 44 H 7.008917 8.169827 8.492922 7.736956 6.502684 45 H 5.355593 6.449339 6.740499 6.029388 4.845696 46 H 6.432144 7.417519 7.287141 6.130134 4.898591 47 H 6.784377 7.936857 8.077444 7.109373 5.797431 48 H 7.829524 8.930549 8.921504 7.809989 6.527748 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555770 5.486433 6.282387 7.062423 7.116602 33 H 3.026017 3.484124 3.852065 3.854837 3.435921 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739866 4.020295 4.968304 5.018286 4.062168 36 H 7.288116 8.332780 9.610362 10.006598 9.160155 37 H 8.325718 9.172554 10.535584 11.145396 10.466069 38 H 10.066720 10.690417 12.076614 12.870384 12.364815 39 H 8.213258 8.302439 9.607601 10.716216 10.653824 40 H 5.948194 6.225128 7.577958 8.564176 8.370321 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973918 4.898680 4.949039 4.018684 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350394 3.701917 4.812318 5.528505 5.299698 47 H 4.010667 4.736855 5.666150 6.000049 5.444444 48 H 2.669735 3.181399 3.947197 4.292490 3.923313 31 32 33 34 35 31 C 0.000000 32 H 6.411542 0.000000 33 H 2.987875 4.162497 0.000000 34 H 4.436404 4.880993 4.865391 0.000000 35 H 2.792149 7.124608 4.746488 3.537610 0.000000 36 H 7.798894 8.815387 8.533862 5.318140 5.198804 37 H 9.084061 8.440448 9.244507 5.702697 6.800875 38 H 11.008035 9.191815 10.887739 7.081071 8.937802 39 H 9.484259 7.399755 9.493888 5.053132 8.091920 40 H 7.155993 6.464095 7.559642 2.810555 5.629112 41 H 3.371464 5.128757 4.055774 3.180203 4.515089 42 H 3.388367 7.825367 4.616169 6.935453 6.025880 43 H 2.133801 7.914553 3.969329 6.558044 4.529360 44 H 2.787700 5.163009 2.714192 3.617896 2.592945 45 H 4.094692 4.590170 3.807011 2.510073 3.091213 46 H 4.293677 7.291113 6.156105 2.657918 3.062330 47 H 4.447389 8.528195 6.766041 3.934000 2.517889 48 H 3.119813 7.773030 5.643913 3.751435 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309954 0.000000 38 H 4.712097 2.466652 0.000000 39 H 6.289130 4.958116 4.298251 0.000000 40 H 4.746985 4.295629 4.958571 2.481845 0.000000 41 H 8.267801 8.877844 10.191198 7.486477 5.567671 42 H 11.068919 12.228532 13.944793 11.703244 9.590490 43 H 9.643819 11.082727 13.086145 11.599293 9.273997 44 H 5.966024 7.004357 8.971555 8.267198 6.075356 45 H 4.825013 5.459947 7.269931 6.604323 4.538147 46 H 5.807178 6.867851 8.445886 6.358170 4.011388 47 H 5.388569 6.974373 8.872164 7.525522 5.128751 48 H 6.710510 8.108406 9.923103 8.076594 5.683646 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945762 4.491571 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530793 6.493090 6.136207 4.755739 4.369450 47 H 4.902369 6.922398 6.029078 4.927152 4.844576 48 H 3.520051 5.196620 4.635341 4.446887 4.747879 46 47 48 46 H 0.000000 47 H 1.777135 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367496 0.0722979 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1218127979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000004 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 3034 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2426 2169. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 2 cycles NFock= 2 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 0.000000046 -0.000004309 -0.000002103 2 9 -0.000001159 -0.000001842 -0.000000569 3 9 0.000001978 0.000004362 0.000001529 4 8 0.000000751 0.000001278 0.000000378 5 7 -0.000002845 0.000001013 0.000001483 6 7 -0.000003007 0.000002035 0.000001825 7 7 -0.000003967 0.000003170 0.000002886 8 7 0.000000803 -0.000001430 -0.000000922 9 7 0.000001177 0.000001550 0.000000362 10 6 -0.000003766 0.000003279 0.000002774 11 6 -0.000003630 0.000001814 0.000002044 12 6 -0.000001949 -0.000000361 0.000000411 13 6 -0.000000068 0.000000022 0.000000039 14 6 0.000000949 -0.000001587 -0.000001062 15 6 0.000002878 -0.000001156 -0.000001446 16 6 0.000000559 -0.000002183 -0.000001239 17 6 -0.000000019 -0.000003825 -0.000001913 18 6 0.000000401 -0.000002255 -0.000001305 19 6 0.000001005 0.000000977 0.000000047 20 6 0.000000589 -0.000001451 -0.000000845 21 6 -0.000000133 -0.000002220 -0.000001012 22 6 0.000000130 -0.000001512 -0.000000785 23 6 0.000000912 0.000000106 -0.000000187 24 6 0.000001614 0.000000892 0.000000079 25 6 0.000001528 0.000000096 -0.000000402 26 6 0.000000218 0.000000658 0.000000229 27 6 0.000001078 0.000002238 0.000000788 28 6 0.000001168 0.000002827 0.000001032 29 6 0.000000590 0.000001871 0.000000719 30 6 -0.000000210 0.000000249 0.000000227 31 6 -0.000000439 -0.000000266 -0.000000039 32 1 -0.000004074 0.000004222 0.000003339 33 1 -0.000003526 0.000001348 0.000001701 34 1 0.000000670 0.000000846 0.000000208 35 1 0.000000325 -0.000002466 -0.000001326 36 1 -0.000000248 -0.000004869 -0.000002318 37 1 -0.000000894 -0.000003425 -0.000001437 38 1 -0.000000573 -0.000002066 -0.000000875 39 1 0.000002305 0.000002148 0.000000330 40 1 0.000002037 0.000000759 -0.000000279 41 1 0.000001520 0.000003046 0.000001034 42 1 0.000000733 0.000002358 0.000000938 43 1 -0.000000726 -0.000000545 -0.000000044 44 1 -0.000002638 -0.000001279 0.000000172 45 1 -0.000002191 -0.000000855 0.000000271 46 1 0.000003460 -0.000000204 -0.000001170 47 1 0.000003506 -0.000002283 -0.000002210 48 1 0.000003130 -0.000000776 -0.000001358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004869 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000057 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 Trust test= 0.00D+00 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-7.07160570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14271 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85650 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 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-0.00000 -0.00000 0.02451 D103 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10530 0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13848 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.138613D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963340 7.934017 6.651646 2 9 0 -2.033483 10.791886 2.892933 3 9 0 2.330443 9.570817 -0.073268 4 8 0 1.107544 8.410839 4.416128 5 7 0 1.139978 11.152637 5.064385 6 7 0 2.168747 10.875930 5.890100 7 7 0 2.738502 12.508571 4.434587 8 7 0 -0.478880 7.355809 6.488332 9 7 0 3.706997 4.241647 12.056712 10 6 0 3.100275 11.713549 5.476442 11 6 0 1.500048 12.121420 4.200883 12 6 0 -0.086702 10.387083 5.130330 13 6 0 -0.047046 9.169789 4.171171 14 6 0 -1.327766 8.298333 4.357738 15 6 0 -1.293595 7.068910 3.440063 16 6 0 -1.457882 7.852548 5.790809 17 6 0 -2.195267 7.250154 8.027597 18 6 0 -0.874473 7.014123 7.766725 19 6 0 2.936071 4.713969 11.333917 20 6 0 0.108862 6.431822 8.698282 21 6 0 -0.140706 6.388295 10.075661 22 6 0 0.780885 5.823540 10.942999 23 6 0 1.975852 5.299537 10.436794 24 6 0 2.241272 5.346955 9.064421 25 6 0 1.310557 5.910772 8.204371 26 6 0 0.048639 9.668730 2.734309 27 6 0 1.163743 9.371495 1.952157 28 6 0 1.248244 9.869671 0.660845 29 6 0 0.260981 10.664938 0.101221 30 6 0 -0.856142 10.968310 0.872959 31 6 0 -0.940068 10.468420 2.161388 32 1 0 4.072578 11.757398 5.945525 33 1 0 0.833727 12.504662 3.439966 34 1 0 1.010901 8.011559 5.298144 35 1 0 -2.196963 8.913804 4.110614 36 1 0 -2.752087 7.042125 8.928934 37 1 0 -1.053372 6.815298 10.477749 38 1 0 0.587743 5.792812 12.009296 39 1 0 3.170490 4.941024 8.680808 40 1 0 1.505586 5.945976 7.138821 41 1 0 1.961108 8.762110 2.357488 42 1 0 0.371493 11.034062 -0.911215 43 1 0 -1.661407 11.585857 0.492824 44 1 0 -0.929925 11.037468 4.890375 45 1 0 -0.180553 10.044674 6.162651 46 1 0 -0.400345 6.477146 3.649390 47 1 0 -2.176658 6.447440 3.604257 48 1 0 -1.273969 7.375082 2.391699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812480 0.000000 3 F 8.713651 5.416015 0.000000 4 O 4.668725 4.225584 4.795385 0.000000 5 N 5.451250 3.862150 5.505892 2.817578 0.000000 6 N 5.964320 5.162248 6.106654 3.061931 1.347864 7 N 7.638906 5.300523 5.396079 4.410416 2.188717 8 N 2.556078 5.210596 7.473497 2.814935 4.366260 9 N 9.345680 12.642531 13.320337 9.083933 10.160905 10 C 7.241090 5.820606 5.998601 4.000392 2.080187 11 C 6.592603 3.995527 5.046137 3.737486 1.346784 12 C 4.075166 2.993287 5.795370 2.416992 1.447469 13 C 4.023015 2.865488 4.881449 1.403242 2.477609 14 C 2.840746 2.976827 5.885196 2.438607 3.838771 15 C 3.721656 3.835014 5.633532 2.918723 5.023696 16 C 1.736110 4.167578 7.189663 2.963587 4.262294 17 C 1.717803 6.239776 9.565121 5.029757 5.927381 18 C 2.540270 6.274444 8.847241 4.135904 5.337410 19 C 8.191179 11.527694 12.412882 8.053953 9.164574 20 C 3.985440 7.569800 9.577516 4.821899 6.046032 21 C 4.698978 8.635149 10.919514 6.138332 7.032211 22 C 6.073635 9.869584 11.738882 7.028575 7.942690 23 C 6.757474 10.156304 11.350374 6.832465 7.988757 24 C 6.293040 9.274053 10.067091 5.681491 7.135760 25 C 4.977014 7.951054 9.107986 4.543384 6.112754 26 C 5.237057 2.371049 3.619214 2.352039 2.970228 27 C 6.417504 3.622820 2.345904 2.645217 3.585944 28 C 7.574555 4.074608 1.341414 4.031146 4.587907 29 C 7.795013 3.615845 2.347386 4.941261 5.063939 30 C 6.858603 2.344686 3.605920 4.790696 4.646130 31 C 5.538884 1.354749 4.061481 3.675623 3.636226 32 H 8.038717 6.894527 6.636418 4.725456 3.121263 33 H 6.754509 3.384338 4.815643 4.217494 2.135533 34 H 4.199115 4.773210 5.746699 0.972994 3.152408 35 H 2.829162 2.244251 6.199511 3.356498 4.130039 36 H 2.454820 7.142157 10.642652 6.093894 6.854139 37 H 4.420246 8.619936 11.417839 6.630125 7.275149 38 H 6.774907 10.722390 12.778837 8.048630 8.790021 39 H 7.120350 9.737218 9.938537 5.872211 7.468978 40 H 4.915378 7.350878 8.113821 3.694190 5.616606 41 H 6.586024 4.512588 2.588242 2.256094 3.703534 42 H 8.827697 4.507116 2.584710 5.983615 6.025979 43 H 7.277503 2.555260 4.507296 5.756748 5.379090 44 H 4.107098 2.295196 6.117093 3.357882 2.080394 45 H 3.526739 3.831805 6.739164 2.716423 2.043911 46 H 4.207726 4.675078 5.557534 2.569200 5.122014 47 H 3.480712 4.404622 6.602548 3.911528 5.938933 48 H 4.616657 3.535908 4.887649 3.292827 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445117 6.412516 0.000000 9 N 9.187330 11.286133 7.630624 0.000000 10 C 1.319266 1.359559 5.729238 9.974837 0.000000 11 C 2.202693 1.318435 5.644433 11.343522 2.086656 12 C 2.429665 3.600909 3.344637 10.006663 3.469312 13 C 3.282586 4.356160 2.974262 10.028019 4.252067 14 C 4.606272 5.853763 2.479594 10.053841 5.702871 15 C 5.699464 6.843740 3.168282 10.355963 6.710111 16 C 4.722620 6.413074 1.300666 8.886851 5.981885 17 C 6.062983 8.056223 2.307917 7.753812 7.380585 18 C 5.262743 7.371952 1.381134 6.861521 6.567238 19 C 8.257947 10.411321 6.490062 1.157518 9.128586 20 C 5.646159 7.875340 2.466388 5.387253 6.872077 21 C 6.556780 8.807345 3.730868 4.830888 7.746941 22 C 7.279052 9.533170 4.876363 3.507831 8.363912 23 C 7.197625 9.411604 5.083731 2.596175 8.185900 24 C 6.375825 8.542326 4.250995 3.510536 7.358328 25 C 5.544830 7.731834 2.869671 4.834194 6.657095 26 C 3.988885 4.265091 4.440784 11.390522 4.584000 27 C 4.333677 4.299252 5.228584 11.614022 4.653596 28 C 5.404164 4.840019 6.577390 12.945497 5.479039 29 C 6.098787 5.321198 7.231384 14.002409 6.168806 30 C 5.859197 5.289524 6.687668 13.825576 6.115608 31 C 4.871764 4.781373 5.350092 12.581150 5.372550 32 H 2.098721 2.151035 6.354872 9.693646 1.080432 33 H 3.230820 2.148826 6.125860 12.279308 3.148068 34 H 3.145734 4.894226 2.016433 8.195084 4.254645 35 H 5.106459 6.114418 3.321551 10.946518 6.145305 36 H 6.938817 8.956995 3.349986 7.703599 8.245729 37 H 6.922233 9.127512 4.066650 5.637190 8.139946 38 H 8.110624 10.349077 5.836239 3.483978 9.167667 39 H 6.634355 8.688198 4.894491 3.489082 7.492662 40 H 5.128697 7.204208 2.519696 5.651248 6.210590 41 H 4.121977 4.353694 4.999509 10.842400 4.442585 42 H 7.036548 6.029469 8.306983 15.014313 6.979263 43 H 6.656175 5.978971 7.432213 14.713283 6.893937 44 H 3.259955 3.978598 4.038752 10.910573 4.128325 45 H 2.506887 4.192597 2.724897 9.139372 3.744310 46 H 5.565098 6.844485 2.972845 9.620331 6.558382 47 H 6.612046 7.847646 3.467776 10.532184 7.686546 48 H 6.028851 6.828325 4.173121 11.315516 6.889989 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332643 1.550278 0.000000 14 C 4.757849 2.549512 1.560284 0.000000 15 C 5.823327 3.914570 2.549920 1.534528 0.000000 16 C 5.431435 2.956389 2.519684 1.506435 2.483361 17 C 7.213066 4.762407 4.813716 3.913962 4.678817 18 C 6.666188 4.352932 4.273118 3.670948 4.347260 19 C 10.383287 8.933413 8.947527 8.927207 9.260062 20 C 7.384681 5.330349 5.292967 4.938429 5.479200 21 C 8.371010 6.359994 6.527517 6.144265 6.769309 22 C 9.254006 7.440817 7.598717 7.344158 7.883429 23 C 9.254786 7.635170 7.637342 7.540662 7.923018 24 C 8.372382 6.804368 6.617730 6.603145 6.862493 25 C 7.391615 5.607087 5.360129 5.240017 5.551713 26 C 3.205170 2.505047 1.524031 2.531403 3.009775 27 C 3.568186 3.563119 2.535887 3.625758 3.681613 28 C 4.203052 4.693196 3.806573 4.771996 4.693533 29 C 4.523699 5.048764 4.346820 5.122780 5.147425 30 C 4.237496 4.365211 3.842853 4.415302 4.688998 31 C 3.584148 3.090220 2.554047 3.111839 3.649199 32 H 3.129568 4.454427 5.178354 6.606808 7.553480 33 H 1.081597 2.861584 3.525876 4.817423 5.837199 34 H 4.281846 2.622214 1.931532 2.536920 3.106726 35 H 4.895389 2.768315 2.165949 1.093334 2.160867 36 H 8.138449 5.720351 5.872010 4.950008 5.679403 37 H 8.606621 6.502845 6.806558 6.303111 7.046350 38 H 10.092319 8.299541 8.558220 8.276058 8.865642 39 H 8.626598 7.271503 6.969349 7.084826 7.205648 40 H 6.838685 5.127655 4.648718 4.614746 4.772547 41 H 3.859487 3.810868 2.736482 3.877213 3.825178 42 H 5.346917 6.093339 5.429672 6.175237 6.117888 43 H 4.902176 5.042144 4.687621 5.084948 5.405952 44 H 2.748658 1.091606 2.187453 2.818659 4.240885 45 H 3.314487 1.091668 2.179275 2.761072 4.184079 46 H 5.981092 4.192751 2.765394 2.163005 1.091741 47 H 6.787354 4.713555 3.502545 2.171211 1.092239 48 H 5.787577 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704016 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715818 3.026316 2.502251 3.721979 1.400482 22 C 5.972772 4.403666 3.774442 2.455359 2.420821 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237268 5.764051 10.336352 6.786028 27 C 4.890335 7.259064 6.597025 10.623141 7.434020 28 C 6.140719 8.543340 7.946924 11.972655 8.815746 29 C 6.575366 8.973368 8.566076 12.990134 9.583938 30 C 5.852804 8.173541 7.947323 12.764376 9.096518 31 C 4.503733 6.807728 6.584548 11.501019 7.754054 32 H 6.771837 7.996008 7.091455 8.940711 7.186827 33 H 5.693865 7.604670 7.196166 11.288454 8.065650 34 H 2.522477 4.278920 3.262423 7.142194 3.856187 35 H 2.120274 4.255642 4.327230 9.806261 5.702961 36 H 3.489926 1.079692 2.208382 6.599954 2.934400 37 H 4.817356 2.737931 2.724185 4.589581 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636271 2.673105 3.405342 40 H 3.772836 4.023321 2.683259 4.600322 2.149140 41 H 4.929958 7.191077 6.352623 9.895163 7.004764 42 H 7.641058 10.040346 9.644634 14.016557 10.657955 43 H 6.484417 8.709542 8.627262 13.634109 9.850252 44 H 3.351602 5.078089 4.946086 9.820987 6.065575 45 H 2.564226 3.917453 3.498402 8.054300 4.423334 46 H 2.756047 4.794579 4.179186 8.561099 5.074708 47 H 2.696660 4.495624 4.398063 9.428284 5.583272 48 H 3.437404 5.712069 5.401925 10.235683 6.524948 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426709 1.398608 0.000000 25 C 2.415764 2.790742 2.408306 1.387013 0.000000 26 C 8.043168 9.094188 9.062686 7.972182 6.755462 27 C 8.751708 9.673149 9.446134 8.242712 7.147611 28 C 10.133504 11.059488 10.815947 9.594850 8.519480 29 C 10.860040 11.885015 11.770828 10.608555 9.453293 30 C 10.304276 11.426032 11.472668 10.406423 9.166400 31 C 8.939917 10.082325 10.183432 9.165270 7.896525 32 H 7.977284 8.427376 8.140745 7.360365 6.849393 33 H 9.076999 10.046676 10.108110 9.211321 8.149007 34 H 5.175505 6.058442 5.889985 4.774805 3.598508 35 H 6.796188 8.068382 8.396182 7.547221 6.170879 36 H 2.926054 4.245386 5.259627 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150391 1.084083 2.154745 3.406645 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150989 40 H 3.395726 3.874526 3.393474 2.146624 1.083824 41 H 8.344028 9.150908 8.790040 7.531581 6.537537 42 H 11.939720 12.955289 12.815461 11.634112 10.498754 43 H 11.007177 12.180938 12.313814 11.297215 10.025324 44 H 7.008913 8.169833 8.492947 7.736994 6.502718 45 H 5.355590 6.449346 6.740528 6.029434 4.845739 46 H 6.432128 7.417495 7.287107 6.130092 4.898553 47 H 6.784369 7.936840 8.077412 7.109329 5.797390 48 H 7.829514 8.930534 8.921478 7.809957 6.527720 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555764 5.486423 6.282373 7.062409 7.116590 33 H 3.026024 3.484138 3.852079 3.854846 3.435922 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739864 4.020294 4.968303 5.018285 4.062167 36 H 7.288107 8.332774 9.610357 10.006591 9.160146 37 H 8.325705 9.172539 10.535569 11.145384 10.466059 38 H 10.066715 10.690407 12.076604 12.870378 12.364812 39 H 8.213282 8.302461 9.607622 10.716238 10.653847 40 H 5.948219 6.225152 7.577979 8.564196 8.370342 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734895 3.973920 4.898683 4.949044 4.018689 45 H 3.456500 4.470858 5.686999 6.109060 5.412057 46 H 3.350398 3.701923 4.812325 5.528513 5.299705 47 H 4.010669 4.736857 5.666153 6.000053 5.444449 48 H 2.669737 3.181400 3.947200 4.292496 3.923320 31 32 33 34 35 31 C 0.000000 32 H 6.411534 0.000000 33 H 2.987874 4.162497 0.000000 34 H 4.436404 4.881012 4.865408 0.000000 35 H 2.792148 7.124609 4.746484 3.537607 0.000000 36 H 7.798883 8.815361 8.533824 5.318131 5.198803 37 H 9.084051 8.440425 9.244479 5.702680 6.800878 38 H 11.008033 9.191827 10.887739 7.081063 8.937805 39 H 9.484283 7.399899 9.493972 5.053160 8.091923 40 H 7.156015 6.464212 7.559714 2.810594 5.629113 41 H 3.371465 5.128748 4.055791 3.180201 4.515087 42 H 3.388367 7.825351 4.616178 6.935452 6.025879 43 H 2.133800 7.914541 3.969325 6.558044 4.529359 44 H 2.787703 5.163010 2.714188 3.617900 2.592944 45 H 4.094695 4.590173 3.807009 2.510078 3.091219 46 H 4.293683 7.291114 6.156114 2.657899 3.062331 47 H 4.447393 8.528197 6.766044 3.933987 2.517889 48 H 3.119819 7.773026 5.643921 3.751421 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309959 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289127 4.958116 4.298250 0.000000 40 H 4.746981 4.295629 4.958570 2.481846 0.000000 41 H 8.267796 8.877826 10.191185 7.486499 5.567697 42 H 11.068913 12.228520 13.944786 11.703264 9.590508 43 H 9.643808 11.082719 13.086145 11.599316 9.274016 44 H 5.965986 7.004334 8.971553 8.267249 6.075402 45 H 4.824978 5.459923 7.269929 6.604382 4.538205 46 H 5.807192 6.867844 8.445867 6.358121 4.011339 47 H 5.388595 6.974380 8.872154 7.525467 5.128696 48 H 6.710524 8.108404 9.923090 8.076555 5.683611 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945767 4.491576 0.000000 45 H 4.550928 7.164022 6.059300 1.779293 0.000000 46 H 3.530797 6.493098 6.136214 4.755737 4.369445 47 H 4.902371 6.922403 6.029082 4.927149 4.844576 48 H 3.520049 5.196626 4.635350 4.446889 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722976 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1214018300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000022 0.000015 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2378 2206. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1278 223. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000119 -0.000004229 -0.000002123 2 9 -0.000001203 -0.000001876 -0.000000464 3 9 0.000001917 0.000004357 0.000001587 4 8 0.000000704 0.000001372 0.000000507 5 7 -0.000002728 0.000001095 0.000001394 6 7 -0.000003166 0.000001927 0.000002135 7 7 -0.000004317 0.000003393 0.000002771 8 7 0.000000794 -0.000001256 -0.000000875 9 7 0.000001336 0.000001487 0.000000501 10 6 -0.000003803 0.000003117 0.000002635 11 6 -0.000003151 0.000001922 0.000001748 12 6 -0.000002144 -0.000000215 0.000000510 13 6 0.000000263 -0.000000133 -0.000000077 14 6 0.000000637 -0.000001528 -0.000001043 15 6 0.000002885 -0.000001244 -0.000001598 16 6 0.000000690 -0.000002214 -0.000001347 17 6 0.000000120 -0.000004008 -0.000001995 18 6 0.000000481 -0.000002252 -0.000001113 19 6 0.000001095 0.000000919 0.000000135 20 6 0.000000569 -0.000001429 -0.000001034 21 6 -0.000000218 -0.000002205 -0.000001045 22 6 -0.000000268 -0.000001370 -0.000000542 23 6 0.000000938 0.000000098 -0.000000271 24 6 0.000001726 0.000000942 -0.000000360 25 6 0.000001418 0.000000190 -0.000000391 26 6 0.000000226 0.000000701 0.000000311 27 6 0.000000874 0.000002347 0.000000819 28 6 0.000001343 0.000002810 0.000000894 29 6 0.000000493 0.000001838 0.000000858 30 6 -0.000000229 0.000000322 0.000000086 31 6 -0.000000190 -0.000000422 0.000000010 32 1 -0.000004107 0.000004186 0.000003346 33 1 -0.000003472 0.000001238 0.000001845 34 1 0.000000771 0.000000833 0.000000213 35 1 0.000000322 -0.000002537 -0.000001280 36 1 -0.000000294 -0.000004906 -0.000002316 37 1 -0.000000884 -0.000003487 -0.000001401 38 1 -0.000000600 -0.000002095 -0.000000801 39 1 0.000002405 0.000002137 0.000000313 40 1 0.000002083 0.000000744 -0.000000203 41 1 0.000001509 0.000003021 0.000001016 42 1 0.000000743 0.000002372 0.000000917 43 1 -0.000000723 -0.000000520 -0.000000046 44 1 -0.000002563 -0.000001323 0.000000277 45 1 -0.000002212 -0.000000903 0.000000167 46 1 0.000003421 -0.000000214 -0.000001151 47 1 0.000003531 -0.000002243 -0.000002209 48 1 0.000003097 -0.000000759 -0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004906 RMS 0.000001854 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 0.000000068 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= 7.73D-12 DEPred=-2.14D-11 R=-3.61D-01 Trust test=-3.61D-01 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-4.50085113D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616925D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14271 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85650 0.00000 0.00000 -0.00000 -0.00000 1.85650 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A25 1.90483 -0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 0.00000 0.00000 1.93659 A28 1.92829 -0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 -0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 0.00000 0.00000 -0.00000 -0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 -0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 -0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 0.00000 0.00000 0.00000 0.00000 2.10562 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 -0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08749 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 -0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 -0.00000 0.00000 -0.00000 -0.00000 2.12474 A78 2.07846 -0.00000 0.00000 -0.00000 -0.00000 2.07846 A79 2.12511 0.00000 0.00000 0.00000 0.00000 2.12511 A80 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A81 2.07971 -0.00000 0.00000 -0.00000 -0.00000 2.07971 A82 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 A83 2.14873 0.00000 0.00000 0.00000 0.00000 2.14873 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 A85 3.14339 -0.00000 0.00000 0.00000 0.00000 3.14339 D1 -0.00089 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 D2 3.12151 -0.00000 0.00000 -0.00000 -0.00000 3.12150 D3 0.00742 0.00000 0.00000 0.00000 0.00000 0.00743 D4 -3.11002 0.00000 0.00000 -0.00000 -0.00000 -3.11002 D5 1.18028 0.00000 0.00000 -0.00001 -0.00001 1.18027 D6 -0.94344 -0.00000 0.00000 -0.00001 -0.00001 -0.94345 D7 -3.03978 -0.00000 0.00000 -0.00001 -0.00001 -3.03978 D8 0.00775 -0.00000 0.00000 0.00000 0.00000 0.00775 D9 3.08010 -0.00000 0.00000 -0.00000 -0.00000 3.08010 D10 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 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0.00000 0.00000 0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10530 0.00000 0.00000 -0.00000 -0.00000 3.10530 D107 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.124140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963349 7.933993 6.651637 2 9 0 -2.033482 10.791893 2.892941 3 9 0 2.330433 9.570815 -0.073274 4 8 0 1.107540 8.410833 4.416125 5 7 0 1.139988 11.152626 5.064388 6 7 0 2.168750 10.875916 5.890110 7 7 0 2.738526 12.508543 4.434590 8 7 0 -0.478882 7.355815 6.488332 9 7 0 3.707009 4.241681 12.056719 10 6 0 3.100287 11.713524 5.476452 11 6 0 1.500072 12.121400 4.200880 12 6 0 -0.086698 10.387081 5.130330 13 6 0 -0.047048 9.169787 4.171171 14 6 0 -1.327771 8.298336 4.357738 15 6 0 -1.293609 7.068917 3.440057 16 6 0 -1.457886 7.852546 5.790807 17 6 0 -2.195275 7.250130 8.027588 18 6 0 -0.874476 7.014117 7.766722 19 6 0 2.936079 4.713997 11.333922 20 6 0 0.108861 6.431824 8.698280 21 6 0 -0.140716 6.388281 10.075657 22 6 0 0.780877 5.823535 10.942998 23 6 0 1.975858 5.299556 10.436797 24 6 0 2.241286 5.346990 9.064426 25 6 0 1.310568 5.910797 8.204374 26 6 0 0.048637 9.668731 2.734309 27 6 0 1.163737 9.371494 1.952153 28 6 0 1.248237 9.869671 0.660843 29 6 0 0.260976 10.664944 0.101223 30 6 0 -0.856145 10.968318 0.872964 31 6 0 -0.940069 10.468425 2.161392 32 1 0 4.072587 11.757369 5.945540 33 1 0 0.833758 12.504642 3.439957 34 1 0 1.010899 8.011557 5.298143 35 1 0 -2.196966 8.913812 4.110619 36 1 0 -2.752098 7.042089 8.928921 37 1 0 -1.053392 6.815265 10.477742 38 1 0 0.587729 5.792794 12.009293 39 1 0 3.170514 4.941076 8.680816 40 1 0 1.505604 5.946013 7.138826 41 1 0 1.961101 8.762104 2.357482 42 1 0 0.371486 11.034069 -0.911212 43 1 0 -1.661409 11.585869 0.492832 44 1 0 -0.929916 11.037471 4.890377 45 1 0 -0.180551 10.044671 6.162651 46 1 0 -0.400361 6.477147 3.649378 47 1 0 -2.176674 6.447450 3.604252 48 1 0 -1.273986 7.375093 2.391695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812488 0.000000 3 F 8.713653 5.416014 0.000000 4 O 4.668729 4.225583 4.795386 0.000000 5 N 5.451269 3.862153 5.505892 2.817574 0.000000 6 N 5.964334 5.162251 6.106667 3.061933 1.347863 7 N 7.638926 5.300532 5.396075 4.410406 2.188717 8 N 2.556078 5.210590 7.473497 2.814932 4.366249 9 N 9.345680 12.642521 13.320336 9.083928 10.160878 10 C 7.241105 5.820611 5.998611 4.000387 2.080186 11 C 6.592626 3.995535 5.046125 3.737474 1.346784 12 C 4.075186 2.993285 5.795369 2.416992 1.447469 13 C 4.023023 2.865487 4.881450 1.403242 2.477608 14 C 2.840745 2.976824 5.885196 2.438608 3.838771 15 C 3.721644 3.835009 5.633531 2.918726 5.023696 16 C 1.736111 4.167577 7.189663 2.963587 4.262296 17 C 1.717803 6.239781 9.565123 5.029760 5.927395 18 C 2.540270 6.274442 8.847242 4.135905 5.337408 19 C 8.191180 11.527685 12.412881 8.053948 9.164548 20 C 3.985440 7.569795 9.577516 4.821898 6.046021 21 C 4.698978 8.635147 10.919520 6.138336 7.032212 22 C 6.073635 9.869580 11.738887 7.028577 7.942684 23 C 6.757474 10.156295 11.350373 6.832461 7.988735 24 C 6.293041 9.274041 10.067085 5.681481 7.135725 25 C 4.977015 7.951043 9.107981 4.543373 6.112723 26 C 5.237063 2.371049 3.619214 2.352039 2.970229 27 C 6.417507 3.622820 2.345904 2.645218 3.585944 28 C 7.574558 4.074608 1.341414 4.031147 4.587908 29 C 7.795017 3.615845 2.347386 4.941261 5.063941 30 C 6.858608 2.344686 3.605920 4.790696 4.646133 31 C 5.538890 1.354749 4.061480 3.675623 3.636228 32 H 8.038730 6.894533 6.636433 4.725454 3.121263 33 H 6.754535 3.384346 4.815617 4.217479 2.135532 34 H 4.199121 4.773208 5.746701 0.972994 3.152398 35 H 2.829163 2.244249 6.199513 3.356499 4.130039 36 H 2.454820 7.142163 10.642654 6.093898 6.854157 37 H 4.420245 8.619940 11.417849 6.630134 7.275165 38 H 6.774907 10.722388 12.778845 8.048636 8.790022 39 H 7.120351 9.737203 9.938527 5.872194 7.468931 40 H 4.915380 7.350865 8.113810 3.694170 5.616563 41 H 6.586027 4.512588 2.588242 2.256095 3.703533 42 H 8.827700 4.507116 2.584710 5.983616 6.025981 43 H 7.277509 2.555261 4.507296 5.756749 5.379093 44 H 4.107124 2.295195 6.117090 3.357882 2.080395 45 H 3.526760 3.831801 6.739165 2.716424 2.043910 46 H 4.207715 4.675073 5.557532 2.569204 5.122014 47 H 3.480693 4.404617 6.602547 3.911532 5.938933 48 H 4.616647 3.535901 4.887648 3.292832 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445102 6.412502 0.000000 9 N 9.187294 11.286089 7.630625 0.000000 10 C 1.319266 1.359560 5.729221 9.974791 0.000000 11 C 2.202693 1.318435 5.644421 11.343488 2.086656 12 C 2.429664 3.600910 3.344630 10.006648 3.469312 13 C 3.282589 4.356157 2.974258 10.028013 4.252067 14 C 4.606272 5.853762 2.479595 10.053843 5.702870 15 C 5.699467 6.843737 3.168292 10.355979 6.710111 16 C 4.722618 6.413074 1.300666 8.886851 5.981882 17 C 6.062990 8.056236 2.307917 7.753812 7.380593 18 C 5.262736 7.371947 1.381134 6.861522 6.567229 19 C 8.257913 10.411281 6.490062 1.157518 9.128543 20 C 5.646142 7.875323 2.466388 5.387254 6.872057 21 C 6.556776 8.807343 3.730868 4.830888 7.746935 22 C 7.279040 9.533158 4.876363 3.507831 8.363896 23 C 7.197594 9.411570 5.083731 2.596176 8.185863 24 C 6.375780 8.542276 4.250994 3.510536 7.358274 25 C 5.544790 7.731791 2.869670 4.834194 6.657048 26 C 3.988891 4.265091 4.440782 11.390517 4.584004 27 C 4.333686 4.299248 5.228583 11.614019 4.653602 28 C 5.404175 4.840018 6.577389 12.945494 5.479048 29 C 6.098797 5.321202 7.231382 14.002404 6.168816 30 C 5.859204 5.289531 6.687665 13.825570 6.115618 31 C 4.871770 4.781378 5.350088 12.581143 5.372557 32 H 2.098721 2.151035 6.354854 9.693591 1.080432 33 H 3.230820 2.148826 6.125849 12.279278 3.148068 34 H 3.145726 4.894211 2.016432 8.195079 4.254632 35 H 5.106458 6.114420 3.321549 10.946517 6.145305 36 H 6.938829 8.957013 3.349986 7.703600 8.245742 37 H 6.922244 9.127527 4.066651 5.637191 8.139957 38 H 8.110620 10.349074 5.836240 3.483979 9.167661 39 H 6.634297 8.688130 4.894491 3.489083 7.492592 40 H 5.128645 7.204151 2.519696 5.651248 6.210530 41 H 4.121987 4.353685 4.999509 10.842399 4.442589 42 H 7.036558 6.029474 8.306981 15.014309 6.979274 43 H 6.656182 5.978981 7.432210 14.713275 6.893947 44 H 3.259953 3.978601 4.038748 10.910559 4.128325 45 H 2.506883 4.192597 2.724888 9.139357 3.744307 46 H 5.565103 6.844480 2.972858 9.620352 6.558382 47 H 6.612047 7.847644 3.467787 10.532205 7.686546 48 H 6.028856 6.828323 4.173129 11.315532 6.889991 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823322 3.914571 2.549921 1.534528 0.000000 16 C 5.431436 2.956392 2.519685 1.506435 2.483362 17 C 7.213082 4.762422 4.813722 3.913962 4.678811 18 C 6.666186 4.352934 4.273118 3.670949 4.347264 19 C 10.383257 8.933399 8.947521 8.927209 9.260076 20 C 7.384670 5.330344 5.292965 4.938430 5.479208 21 C 8.371012 6.359998 6.527520 6.144266 6.769314 22 C 9.253999 7.440816 7.598718 7.344160 7.883437 23 C 9.254760 7.635158 7.637337 7.540663 7.923031 24 C 8.372342 6.804347 6.617719 6.603145 6.862510 25 C 7.391580 5.607068 5.360118 5.240018 5.551729 26 C 3.205164 2.505047 1.524031 2.531403 3.009773 27 C 3.568175 3.563118 2.535887 3.625758 3.681612 28 C 4.203042 4.693195 3.806574 4.771996 4.693531 29 C 4.523694 5.048763 4.346820 5.122779 5.147422 30 C 4.237497 4.365209 3.842853 4.415301 4.688994 31 C 3.584149 3.090219 2.554047 3.111837 3.649195 32 H 3.129567 4.454426 5.178355 6.606807 7.553482 33 H 1.081597 2.861584 3.525868 4.817420 5.837190 34 H 4.281831 2.622211 1.931532 2.536924 3.106736 35 H 4.895391 2.768314 2.165950 1.093334 2.160867 36 H 8.138471 5.720369 5.872017 4.950007 5.679395 37 H 8.606639 6.502859 6.806567 6.303113 7.046351 38 H 10.092320 8.299545 8.558223 8.276060 8.865648 39 H 8.626543 7.271475 6.969333 7.084827 7.205668 40 H 6.838637 5.127627 4.648701 4.614747 4.772567 41 H 3.859473 3.810868 2.736482 3.877214 3.825178 42 H 5.346913 6.093337 5.429671 6.175237 6.117885 43 H 4.902180 5.042142 4.687620 5.084947 5.405947 44 H 2.748663 1.091605 2.187454 2.818662 4.240887 45 H 3.314489 1.091668 2.179275 2.761071 4.184080 46 H 5.981085 4.192753 2.765394 2.163005 1.091741 47 H 6.787351 4.713556 3.502546 2.171211 1.092239 48 H 5.787571 4.240501 2.809420 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026315 2.502250 3.721979 1.400483 22 C 5.972773 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937616 3.764482 2.456426 2.420365 25 C 4.154519 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237272 5.764051 10.336346 6.786026 27 C 4.890335 7.259067 6.597025 10.623138 7.434020 28 C 6.140719 8.543342 7.946925 11.972653 8.815746 29 C 6.575366 8.973370 8.566076 12.990130 9.583936 30 C 5.852804 8.173545 7.947322 12.764370 9.096515 31 C 4.503733 6.807732 6.584547 11.501012 7.754051 32 H 6.771833 7.996013 7.091444 8.940660 7.186803 33 H 5.693867 7.604688 7.196166 11.288427 8.065640 34 H 2.522480 4.278924 3.262424 7.142189 3.856186 35 H 2.120273 4.255642 4.327229 9.806259 5.702959 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817357 2.737930 2.724185 4.589582 2.159709 38 H 6.862702 5.071776 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772836 4.023322 2.683260 4.600322 2.149140 41 H 4.929959 7.191080 6.352624 9.895162 7.004764 42 H 7.641057 10.040349 9.644634 14.016553 10.657954 43 H 6.484417 8.709546 8.627262 13.634103 9.850250 44 H 3.351608 5.078108 4.946090 9.820974 6.065573 45 H 2.564228 3.917469 3.498404 8.054286 4.423329 46 H 2.756047 4.794573 4.179191 8.561119 5.074719 47 H 2.696660 4.495614 4.398067 9.428304 5.583283 48 H 3.437404 5.712064 5.401928 10.235698 6.524956 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043171 9.094189 9.062681 7.972172 6.755453 27 C 8.751712 9.673152 9.446131 8.242704 7.147604 28 C 10.133509 11.059492 10.815945 9.594843 8.519474 29 C 10.860043 11.885016 11.770824 10.608547 9.453286 30 C 10.304278 11.426032 11.472663 10.406414 9.166391 31 C 8.939918 10.082324 10.183426 9.165260 7.896516 32 H 7.977274 8.427356 8.140701 7.360304 6.849342 33 H 9.077003 10.046671 10.108087 9.211285 8.148975 34 H 5.175509 6.058444 5.889980 4.774795 3.598496 35 H 6.796187 8.068381 8.396180 7.547219 6.170877 36 H 2.926052 4.245385 5.259627 5.274999 4.279023 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344034 9.150912 8.790039 7.531574 6.537529 42 H 11.939723 12.955291 12.815458 11.634104 10.498748 43 H 11.007178 12.180937 12.313808 11.297206 10.025316 44 H 7.008918 8.169833 8.492937 7.736976 6.502702 45 H 5.355595 6.449345 6.740515 6.029412 4.845718 46 H 6.432136 7.417508 7.287125 6.130114 4.898573 47 H 6.784373 7.936849 8.077429 7.109353 5.797412 48 H 7.829520 8.930542 8.921492 7.809974 6.527735 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555771 5.486433 6.282387 7.062423 7.116602 33 H 3.026012 3.484116 3.852057 3.854830 3.435916 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288112 8.332777 9.610360 10.006594 9.160150 37 H 8.325712 9.172548 10.535578 11.145391 10.466065 38 H 10.066719 10.690413 12.076610 12.870382 12.364814 39 H 8.213268 8.302449 9.607610 10.716226 10.653834 40 H 5.948205 6.225139 7.577967 8.564184 8.370330 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949040 4.018685 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350396 3.701921 4.812321 5.528509 5.299700 47 H 4.010668 4.736857 5.666151 6.000050 5.444445 48 H 2.669736 3.181400 3.947199 4.292492 3.923315 31 32 33 34 35 31 C 0.000000 32 H 6.411543 0.000000 33 H 2.987871 4.162497 0.000000 34 H 4.436404 4.881000 4.865392 0.000000 35 H 2.792149 7.124609 4.746486 3.537609 0.000000 36 H 7.798889 8.815370 8.533848 5.318136 5.198803 37 H 9.084057 8.440433 9.244499 5.702690 6.800877 38 H 11.008035 9.191816 10.887743 7.081068 8.937803 39 H 9.484269 7.399819 9.493922 5.053145 8.091921 40 H 7.156002 6.464146 7.559670 2.810573 5.629111 41 H 3.371464 5.128757 4.055767 3.180203 4.515089 42 H 3.388367 7.825367 4.616162 6.935453 6.025879 43 H 2.133801 7.914553 3.969326 6.558044 4.529359 44 H 2.787700 5.163009 2.714194 3.617899 2.592945 45 H 4.094692 4.590170 3.807012 2.510076 3.091215 46 H 4.293679 7.291116 6.156102 2.657912 3.062330 47 H 4.447389 8.528197 6.766038 3.933996 2.517888 48 H 3.119814 7.773031 5.643909 3.751430 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309956 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289129 4.958116 4.298251 0.000000 40 H 4.746983 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877837 10.191193 7.486487 5.567683 42 H 11.068916 12.228527 13.944790 11.703253 9.590498 43 H 9.643813 11.082724 13.086145 11.599303 9.274005 44 H 5.966009 7.004350 8.971558 8.267224 6.075379 45 H 4.824998 5.459939 7.269934 6.604353 4.538175 46 H 5.807185 6.867848 8.445877 6.358147 4.011365 47 H 5.388581 6.974376 8.872160 7.525496 5.128726 48 H 6.710516 8.108405 9.923097 8.076575 5.683630 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945763 4.491572 0.000000 45 H 4.550930 7.164021 6.059297 1.779292 0.000000 46 H 3.530797 6.493094 6.136209 4.755740 4.369449 47 H 4.902371 6.922399 6.029078 4.927151 4.844576 48 H 3.520051 5.196622 4.635343 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367498 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216973487 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000010 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 925. Iteration 1 A*A^-1 deviation from orthogonality is 3.03D-15 for 3587 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2768 371. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000098 -0.000004385 -0.000002119 2 9 -0.000001167 -0.000001838 -0.000000565 3 9 0.000001970 0.000004363 0.000001555 4 8 0.000000718 0.000001292 0.000000358 5 7 -0.000002900 0.000001139 0.000001268 6 7 -0.000002825 0.000001908 0.000002047 7 7 -0.000004202 0.000003050 0.000002775 8 7 0.000000816 -0.000001369 -0.000001064 9 7 0.000001148 0.000001577 0.000000330 10 6 -0.000003770 0.000003342 0.000002790 11 6 -0.000003431 0.000002039 0.000002046 12 6 -0.000002099 -0.000000535 0.000000378 13 6 -0.000000108 -0.000000006 0.000000105 14 6 0.000000988 -0.000001546 -0.000000994 15 6 0.000002892 -0.000001156 -0.000001445 16 6 0.000000560 -0.000002122 -0.000001287 17 6 -0.000000052 -0.000003770 -0.000001894 18 6 0.000000301 -0.000002298 -0.000001204 19 6 0.000001132 0.000000890 0.000000163 20 6 0.000000584 -0.000001448 -0.000000844 21 6 -0.000000112 -0.000002230 -0.000000967 22 6 0.000000142 -0.000001519 -0.000000788 23 6 0.000000778 0.000000183 -0.000000261 24 6 0.000001644 0.000000879 0.000000087 25 6 0.000001555 0.000000076 -0.000000382 26 6 0.000000172 0.000000619 0.000000312 27 6 0.000001159 0.000002217 0.000000712 28 6 0.000001168 0.000002853 0.000000972 29 6 0.000000593 0.000001864 0.000000744 30 6 -0.000000202 0.000000253 0.000000206 31 6 -0.000000499 -0.000000203 -0.000000106 32 1 -0.000004074 0.000004205 0.000003350 33 1 -0.000003497 0.000001309 0.000001767 34 1 0.000000673 0.000000835 0.000000222 35 1 0.000000338 -0.000002471 -0.000001333 36 1 -0.000000242 -0.000004869 -0.000002320 37 1 -0.000000899 -0.000003411 -0.000001441 38 1 -0.000000557 -0.000002064 -0.000000883 39 1 0.000002310 0.000002136 0.000000342 40 1 0.000002041 0.000000759 -0.000000333 41 1 0.000001538 0.000003032 0.000001049 42 1 0.000000733 0.000002353 0.000000955 43 1 -0.000000713 -0.000000562 -0.000000024 44 1 -0.000002627 -0.000001256 0.000000171 45 1 -0.000002167 -0.000000848 0.000000290 46 1 0.000003465 -0.000000209 -0.000001174 47 1 0.000003500 -0.000002284 -0.000002205 48 1 0.000003125 -0.000000771 -0.000001362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004869 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000070 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= -5.55D-11 DEPred=-9.12D-12 R= 6.08D+00 Trust test= 6.08D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-9.40893068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 -0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 -0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 -0.00000 -0.00000 2.56919 R12 2.49148 -0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 -0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 -0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85650 -0.00000 0.00000 -0.00000 -0.00000 1.85650 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 0.00000 0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.447482D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963332 7.934038 6.651653 2 9 0 -2.033487 10.791875 2.892925 3 9 0 2.330455 9.570825 -0.073261 4 8 0 1.107547 8.410845 4.416133 5 7 0 1.139969 11.152645 5.064384 6 7 0 2.168737 10.875946 5.890101 7 7 0 2.738487 12.508585 4.434585 8 7 0 -0.478879 7.355804 6.488331 9 7 0 3.706991 4.241619 12.056703 10 6 0 3.100262 11.713567 5.476443 11 6 0 1.500036 12.121428 4.200879 12 6 0 -0.086708 10.387086 5.130328 13 6 0 -0.047046 9.169790 4.171172 14 6 0 -1.327763 8.298330 4.357738 15 6 0 -1.293584 7.068905 3.440067 16 6 0 -1.457879 7.852550 5.790810 17 6 0 -2.195260 7.250174 8.027604 18 6 0 -0.874469 7.014129 7.766728 19 6 0 2.936066 4.713947 11.333911 20 6 0 0.108863 6.431821 8.698282 21 6 0 -0.140695 6.388310 10.075664 22 6 0 0.780894 5.823548 10.942999 23 6 0 1.975850 5.299522 10.436790 24 6 0 2.241259 5.346924 9.064414 25 6 0 1.310546 5.910748 8.204367 26 6 0 0.048641 9.668729 2.734309 27 6 0 1.163749 9.371499 1.952160 28 6 0 1.248251 9.869674 0.660849 29 6 0 0.260986 10.664935 0.101221 30 6 0 -0.856141 10.968302 0.872954 31 6 0 -0.940069 10.468413 2.161384 32 1 0 4.072564 11.757423 5.945527 33 1 0 0.833714 12.504665 3.439961 34 1 0 1.010902 8.011563 5.298147 35 1 0 -2.196961 8.913797 4.110610 36 1 0 -2.752079 7.042154 8.928945 37 1 0 -1.053351 6.815331 10.477755 38 1 0 0.587761 5.792833 12.009298 39 1 0 3.170468 4.940974 8.680798 40 1 0 1.505567 5.945940 7.138814 41 1 0 1.961116 8.762118 2.357495 42 1 0 0.371499 11.034058 -0.911215 43 1 0 -1.661408 11.585845 0.492816 44 1 0 -0.929934 11.037466 4.890371 45 1 0 -0.180559 10.044679 6.162650 46 1 0 -0.400333 6.477144 3.649397 47 1 0 -2.176645 6.447431 3.604261 48 1 0 -1.273957 7.375073 2.391702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812471 0.000000 3 F 8.713651 5.416015 0.000000 4 O 4.668721 4.225584 4.795384 0.000000 5 N 5.451233 3.862151 5.505888 2.817579 0.000000 6 N 5.964304 5.162250 6.106650 3.061932 1.347864 7 N 7.638889 5.300523 5.396072 4.410417 2.188717 8 N 2.556078 5.210598 7.473497 2.814936 4.366268 9 N 9.345680 12.642538 13.320335 9.083935 10.160926 10 C 7.241073 5.820606 5.998596 4.000393 2.080187 11 C 6.592585 3.995527 5.046131 3.737487 1.346784 12 C 4.075149 2.993288 5.795368 2.416991 1.447469 13 C 4.023008 2.865488 4.881449 1.403242 2.477609 14 C 2.840746 2.976826 5.885198 2.438607 3.838771 15 C 3.721666 3.835014 5.633537 2.918722 5.023696 16 C 1.736110 4.167577 7.189664 2.963586 4.262293 17 C 1.717803 6.239771 9.565121 5.029753 5.927369 18 C 2.540270 6.274444 8.847240 4.135903 5.337410 19 C 8.191179 11.527701 12.412880 8.053955 9.164593 20 C 3.985440 7.569802 9.577515 4.821899 6.046038 21 C 4.698979 8.635148 10.919508 6.138326 7.032206 22 C 6.073636 9.869585 11.738876 7.028570 7.942691 23 C 6.757474 10.156309 11.350372 6.832466 7.988773 24 C 6.293039 9.274062 10.067095 5.681499 7.135789 25 C 4.977013 7.951061 9.107991 4.543392 6.112780 26 C 5.237053 2.371049 3.619214 2.352038 2.970227 27 C 6.417502 3.622820 2.345904 2.645217 3.585942 28 C 7.574553 4.074608 1.341414 4.031146 4.587904 29 C 7.795011 3.615845 2.347386 4.941260 5.063937 30 C 6.858598 2.344686 3.605920 4.790696 4.646129 31 C 5.538878 1.354749 4.061481 3.675623 3.636225 32 H 8.038701 6.894528 6.636412 4.725458 3.121263 33 H 6.754492 3.384338 4.815638 4.217494 2.135533 34 H 4.199110 4.773210 5.746699 0.972994 3.152412 35 H 2.829161 2.244250 6.199513 3.356498 4.130039 36 H 2.454820 7.142150 10.642651 6.093890 6.854123 37 H 4.420247 8.619931 11.417829 6.630113 7.275131 38 H 6.774908 10.722389 12.778828 8.048623 8.790015 39 H 7.120348 9.737231 9.938545 5.872224 7.469018 40 H 4.915376 7.350889 8.113832 3.694208 5.616646 41 H 6.586023 4.512589 2.588241 2.256094 3.703531 42 H 8.827695 4.507116 2.584710 5.983615 6.025976 43 H 7.277498 2.555260 4.507296 5.756748 5.379089 44 H 4.107078 2.295198 6.117092 3.357882 2.080394 45 H 3.526721 3.831807 6.739162 2.716423 2.043911 46 H 4.207736 4.675078 5.557540 2.569199 5.122014 47 H 3.480729 4.404621 6.602553 3.911528 5.938933 48 H 4.616666 3.535908 4.887654 3.292826 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445126 6.412524 0.000000 9 N 9.187355 11.286161 7.630624 0.000000 10 C 1.319266 1.359559 5.729247 9.974867 0.000000 11 C 2.202693 1.318435 5.644440 11.343545 2.086656 12 C 2.429666 3.600909 3.344643 10.006677 3.469313 13 C 3.282587 4.356160 2.974265 10.028024 4.252068 14 C 4.606273 5.853763 2.479593 10.053840 5.702872 15 C 5.699465 6.843741 3.168276 10.355951 6.710112 16 C 4.722619 6.413073 1.300666 8.886851 5.981884 17 C 6.062971 8.056211 2.307917 7.753812 7.380573 18 C 5.262743 7.371953 1.381134 6.861521 6.567239 19 C 8.257971 10.411345 6.490062 1.157518 9.128613 20 C 5.646168 7.875348 2.466388 5.387253 6.872086 21 C 6.556774 8.807339 3.730867 4.830888 7.746935 22 C 7.279053 9.533171 4.876362 3.507831 8.363913 23 C 7.197644 9.411624 5.083731 2.596176 8.185922 24 C 6.375861 8.542362 4.250995 3.510536 7.358367 25 C 5.544863 7.731865 2.869671 4.834194 6.657129 26 C 3.988885 4.265090 4.440786 11.390526 4.583999 27 C 4.333675 4.299248 5.228585 11.614023 4.653593 28 C 5.404161 4.840014 6.577391 12.945497 5.479036 29 C 6.098785 5.321193 7.231385 14.002411 6.168803 30 C 5.859196 5.289521 6.687669 13.825580 6.115607 31 C 4.871764 4.781372 5.350093 12.581155 5.372550 32 H 2.098721 2.151035 6.354881 9.693680 1.080432 33 H 3.230820 2.148826 6.125866 12.279328 3.148068 34 H 3.145740 4.894231 2.016434 8.195087 4.254651 35 H 5.106460 6.114418 3.321551 10.946520 6.145306 36 H 6.938801 8.956978 3.349986 7.703600 8.245712 37 H 6.922211 9.127490 4.066648 5.637191 8.139923 38 H 8.110616 10.349069 5.836238 3.483979 9.167658 39 H 6.634406 8.688249 4.894492 3.489082 7.492719 40 H 5.128746 7.204253 2.519697 5.651248 6.210641 41 H 4.121974 4.353690 4.999510 10.842399 4.442582 42 H 7.036545 6.029464 8.306984 15.014315 6.979259 43 H 6.656174 5.978969 7.432215 14.713288 6.893936 44 H 3.259955 3.978598 4.038757 10.910588 4.128325 45 H 2.506886 4.192597 2.724906 9.139388 3.744310 46 H 5.565099 6.844486 2.972837 9.620315 6.558383 47 H 6.612046 7.847646 3.467768 10.532168 7.686547 48 H 6.028851 6.828325 4.173115 11.315504 6.889989 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332643 1.550278 0.000000 14 C 4.757849 2.549512 1.560284 0.000000 15 C 5.823327 3.914570 2.549920 1.534528 0.000000 16 C 5.431433 2.956386 2.519683 1.506435 2.483362 17 C 7.213054 4.762396 4.813712 3.913962 4.678822 18 C 6.666187 4.352931 4.273117 3.670948 4.347258 19 C 10.383308 8.933426 8.947531 8.927206 9.260050 20 C 7.384688 5.330353 5.292968 4.938428 5.479194 21 C 8.371005 6.359989 6.527513 6.144263 6.769306 22 C 9.254006 7.440817 7.598715 7.344157 7.883424 23 C 9.254803 7.635181 7.637346 7.540661 7.923007 24 C 8.372412 6.804388 6.617739 6.603144 6.862479 25 C 7.391642 5.607106 5.360138 5.240016 5.551700 26 C 3.205169 2.505047 1.524031 2.531404 3.009776 27 C 3.568184 3.563118 2.535887 3.625759 3.681616 28 C 4.203048 4.693194 3.806573 4.771998 4.693537 29 C 4.523695 5.048763 4.346820 5.122781 5.147428 30 C 4.237494 4.365211 3.842853 4.415303 4.689000 31 C 3.584147 3.090221 2.554047 3.111839 3.649200 32 H 3.129568 4.454427 5.178355 6.606809 7.553481 33 H 1.081597 2.861584 3.525876 4.817422 5.837199 34 H 4.281850 2.622217 1.931533 2.536919 3.106722 35 H 4.895389 2.768315 2.165949 1.093334 2.160867 36 H 8.138434 5.720337 5.872005 4.950008 5.679410 37 H 8.606603 6.502830 6.806549 6.303109 7.046351 38 H 10.092312 8.299536 8.558215 8.276057 8.865638 39 H 8.626640 7.271531 6.969362 7.084826 7.205630 40 H 6.838724 5.127683 4.648733 4.614746 4.772529 41 H 3.859484 3.810866 2.736482 3.877215 3.825181 42 H 5.346913 6.093338 5.429672 6.175239 6.117892 43 H 4.902174 5.042144 4.687621 5.084948 5.405953 44 H 2.748658 1.091606 2.187453 2.818658 4.240885 45 H 3.314487 1.091668 2.179275 2.761072 4.184079 46 H 5.981093 4.192751 2.765394 2.163005 1.091741 47 H 6.787354 4.713554 3.502545 2.171211 1.092239 48 H 5.787577 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229740 0.000000 21 C 4.715818 3.026317 2.502251 3.721979 1.400482 22 C 5.972772 4.403667 3.774442 2.455360 2.420821 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757125 2.486618 3.724069 1.399826 26 C 3.861387 6.237265 5.764050 10.336355 6.786028 27 C 4.890335 7.259062 6.597024 10.623141 7.434020 28 C 6.140719 8.543339 7.946924 11.972655 8.815746 29 C 6.575366 8.973366 8.566076 12.990136 9.583938 30 C 5.852803 8.173538 7.947322 12.764380 9.096519 31 C 4.503732 6.807724 6.584547 11.501023 7.754055 32 H 6.771837 7.995996 7.091456 8.940741 7.186837 33 H 5.693863 7.604659 7.196165 11.288472 8.065655 34 H 2.522476 4.278916 3.262421 7.142196 3.856187 35 H 2.120274 4.255642 4.327230 9.806262 5.702961 36 H 3.489926 1.079692 2.208382 6.599954 2.934400 37 H 4.817355 2.737934 2.724185 4.589582 2.159709 38 H 6.862701 5.071778 4.650708 2.671082 3.405947 39 H 6.184731 5.877934 4.636271 2.673105 3.405342 40 H 3.772836 4.023319 2.683259 4.600322 2.149140 41 H 4.929959 7.191076 6.352622 9.895163 7.004763 42 H 7.641058 10.040345 9.644634 14.016558 10.657955 43 H 6.484416 8.709539 8.627262 13.634114 9.850254 44 H 3.351598 5.078077 4.946084 9.821000 6.065580 45 H 2.564224 3.917440 3.498402 8.054315 4.423341 46 H 2.756047 4.794584 4.179183 8.561084 5.074699 47 H 2.696661 4.495633 4.398061 9.428270 5.583265 48 H 3.437404 5.712074 5.401923 10.235672 6.524942 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043164 9.094185 9.062688 7.972189 6.755469 27 C 8.751702 9.673144 9.446134 8.242717 7.147618 28 C 10.133499 11.059483 10.815947 9.594855 8.519486 29 C 10.860036 11.885012 11.770829 10.608561 9.453299 30 C 10.304273 11.426031 11.472671 10.406430 9.166406 31 C 8.939914 10.082324 10.183435 9.165278 7.896532 32 H 7.977277 8.427377 8.140770 7.360409 6.849431 33 H 9.076994 10.046676 10.108124 9.211347 8.149030 34 H 5.175499 6.058438 5.889986 4.774813 3.598517 35 H 6.796189 8.068383 8.396183 7.547222 6.170880 36 H 2.926056 4.245387 5.259627 5.274996 4.279021 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084083 2.154745 3.406645 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150989 40 H 3.395726 3.874526 3.393474 2.146625 1.083824 41 H 8.344021 9.150901 8.790039 7.531586 6.537543 42 H 11.939716 12.955285 12.815462 11.634117 10.498760 43 H 11.007175 12.180937 12.313818 11.297223 10.025331 44 H 7.008909 8.169834 8.492958 7.737013 6.502735 45 H 5.355586 6.449347 6.740540 6.029456 4.845760 46 H 6.432122 7.417487 7.287094 6.130074 4.898536 47 H 6.784368 7.936836 8.077399 7.109309 5.797371 48 H 7.829511 8.930528 8.921468 7.809944 6.527708 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720081 2.392786 1.384552 32 H 5.555764 5.486421 6.282369 7.062405 7.116589 33 H 3.026023 3.484135 3.852075 3.854842 3.435919 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739864 4.020295 4.968304 5.018286 4.062167 36 H 7.288103 8.332771 9.610355 10.006589 9.160142 37 H 8.325696 9.172529 10.535560 11.145375 10.466052 38 H 10.066710 10.690399 12.076596 12.870372 12.364808 39 H 8.213294 8.302472 9.607631 10.716247 10.653857 40 H 5.948232 6.225165 7.577990 8.564206 8.370352 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734896 3.973920 4.898682 4.949044 4.018690 45 H 3.456500 4.470857 5.686997 6.109059 5.412058 46 H 3.350400 3.701926 4.812329 5.528517 5.299707 47 H 4.010670 4.736860 5.666157 6.000057 5.444450 48 H 2.669739 3.181403 3.947204 4.292499 3.923323 31 32 33 34 35 31 C 0.000000 32 H 6.411534 0.000000 33 H 2.987873 4.162497 0.000000 34 H 4.436404 4.881018 4.865411 0.000000 35 H 2.792148 7.124610 4.746483 3.537606 0.000000 36 H 7.798879 8.815344 8.533808 5.318126 5.198803 37 H 9.084044 8.440400 9.244462 5.702670 6.800877 38 H 11.008030 9.191817 10.887733 7.081056 8.937806 39 H 9.484295 7.399963 9.494009 5.053173 8.091924 40 H 7.156026 6.464267 7.559748 2.810613 5.629113 41 H 3.371465 5.128746 4.055788 3.180200 4.515089 42 H 3.388367 7.825347 4.616173 6.935452 6.025879 43 H 2.133800 7.914539 3.969323 6.558044 4.529359 44 H 2.787704 5.163010 2.714188 3.617902 2.592944 45 H 4.094696 4.590173 3.807009 2.510081 3.091220 46 H 4.293685 7.291115 6.156114 2.657894 3.062331 47 H 4.447394 8.528198 6.766043 3.933983 2.517889 48 H 3.119821 7.773027 5.643920 3.751416 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309965 0.000000 38 H 4.712103 2.466653 0.000000 39 H 6.289125 4.958116 4.298250 0.000000 40 H 4.746978 4.295629 4.958571 2.481847 0.000000 41 H 8.267795 8.877815 10.191175 7.486510 5.567710 42 H 11.068911 12.228511 13.944780 11.703274 9.590518 43 H 9.643804 11.082713 13.086142 11.599327 9.274026 44 H 5.965971 7.004321 8.971549 8.267275 6.075426 45 H 4.824962 5.459907 7.269925 6.604412 4.538236 46 H 5.807200 6.867843 8.445860 6.358099 4.011317 47 H 5.388607 6.974386 8.872153 7.525441 5.128670 48 H 6.710530 8.108404 9.923086 8.076539 5.683595 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945767 4.491577 0.000000 45 H 4.550927 7.164022 6.059300 1.779293 0.000000 46 H 3.530802 6.493102 6.136216 4.755737 4.369445 47 H 4.902374 6.922406 6.029084 4.927149 4.844576 48 H 3.520052 5.196630 4.635352 4.446889 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367502 0.0722975 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1213511355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000014 0.000014 -0.000016 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1630 132. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1278 223. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000164 -0.000004189 -0.000002065 2 9 -0.000001171 -0.000001891 -0.000000475 3 9 0.000001904 0.000004352 0.000001580 4 8 0.000000770 0.000001393 0.000000491 5 7 -0.000002743 0.000000901 0.000001639 6 7 -0.000003248 0.000002070 0.000001936 7 7 -0.000004075 0.000003476 0.000002932 8 7 0.000000914 -0.000001283 -0.000000814 9 7 0.000001325 0.000001493 0.000000499 10 6 -0.000003901 0.000003063 0.000002551 11 6 -0.000003134 0.000001784 0.000001771 12 6 -0.000001999 -0.000000052 0.000000535 13 6 0.000000292 -0.000000215 -0.000000105 14 6 0.000000609 -0.000001564 -0.000001095 15 6 0.000002872 -0.000001251 -0.000001600 16 6 0.000000644 -0.000002267 -0.000001271 17 6 0.000000063 -0.000004027 -0.000002044 18 6 0.000000472 -0.000002198 -0.000001206 19 6 0.000000988 0.000000987 0.000000024 20 6 0.000000569 -0.000001432 -0.000000956 21 6 -0.000000233 -0.000002196 -0.000001000 22 6 -0.000000261 -0.000001377 -0.000000574 23 6 0.000001031 0.000000049 -0.000000221 24 6 0.000001752 0.000000930 -0.000000297 25 6 0.000001475 0.000000160 -0.000000424 26 6 0.000000227 0.000000761 0.000000220 27 6 0.000000843 0.000002344 0.000000871 28 6 0.000001433 0.000002759 0.000000907 29 6 0.000000448 0.000001861 0.000000846 30 6 -0.000000265 0.000000324 0.000000144 31 6 -0.000000211 -0.000000402 0.000000024 32 1 -0.000004132 0.000004193 0.000003328 33 1 -0.000003583 0.000001303 0.000001716 34 1 0.000000732 0.000000827 0.000000237 35 1 0.000000318 -0.000002516 -0.000001286 36 1 -0.000000287 -0.000004911 -0.000002326 37 1 -0.000000870 -0.000003506 -0.000001423 38 1 -0.000000609 -0.000002101 -0.000000810 39 1 0.000002377 0.000002164 0.000000315 40 1 0.000002078 0.000000755 -0.000000195 41 1 0.000001501 0.000003018 0.000001012 42 1 0.000000750 0.000002381 0.000000879 43 1 -0.000000721 -0.000000515 -0.000000053 44 1 -0.000002615 -0.000001322 0.000000262 45 1 -0.000002227 -0.000000935 0.000000182 46 1 0.000003425 -0.000000213 -0.000001140 47 1 0.000003539 -0.000002233 -0.000002208 48 1 0.000003097 -0.000000751 -0.000001312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004911 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000077 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= 4.18D-11 DEPred=-2.45D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 9.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 0 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-7.52480746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616924D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56919 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13848 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000027 0.000004 NO Predicted change in Energy=-1.690408D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963345 7.934004 6.651641 2 9 0 -2.033484 10.791887 2.892937 3 9 0 2.330436 9.570819 -0.073272 4 8 0 1.107542 8.410837 4.416126 5 7 0 1.139984 11.152630 5.064387 6 7 0 2.168743 10.875924 5.890114 7 7 0 2.738521 12.508549 4.434591 8 7 0 -0.478881 7.355813 6.488332 9 7 0 3.707005 4.241667 12.056715 10 6 0 3.100280 11.713533 5.476456 11 6 0 1.500068 12.121402 4.200878 12 6 0 -0.086701 10.387082 5.130329 13 6 0 -0.047048 9.169788 4.171170 14 6 0 -1.327769 8.298334 4.357738 15 6 0 -1.293603 7.068914 3.440059 16 6 0 -1.457884 7.852547 5.790807 17 6 0 -2.195271 7.250140 8.027591 18 6 0 -0.874474 7.014121 7.766723 19 6 0 2.936077 4.713986 11.333919 20 6 0 0.108862 6.431824 8.698281 21 6 0 -0.140711 6.388290 10.075659 22 6 0 0.780882 5.823539 10.942998 23 6 0 1.975856 5.299549 10.436795 24 6 0 2.241280 5.346974 9.064423 25 6 0 1.310563 5.910786 8.204372 26 6 0 0.048637 9.668731 2.734309 27 6 0 1.163739 9.371496 1.952154 28 6 0 1.248239 9.869673 0.660843 29 6 0 0.260976 10.664942 0.101222 30 6 0 -0.856146 10.968314 0.872962 31 6 0 -0.940070 10.468422 2.161390 32 1 0 4.072578 11.757381 5.945548 33 1 0 0.833756 12.504640 3.439952 34 1 0 1.010900 8.011560 5.298144 35 1 0 -2.196965 8.913808 4.110616 36 1 0 -2.752093 7.042104 8.928926 37 1 0 -1.053382 6.815283 10.477745 38 1 0 0.587737 5.792805 12.009294 39 1 0 3.170503 4.941052 8.680811 40 1 0 1.505596 5.945995 7.138822 41 1 0 1.961104 8.762108 2.357484 42 1 0 0.371486 11.034067 -0.911213 43 1 0 -1.661411 11.585863 0.492829 44 1 0 -0.929920 11.037471 4.890374 45 1 0 -0.180555 10.044674 6.162650 46 1 0 -0.400354 6.477146 3.649382 47 1 0 -2.176667 6.447446 3.604253 48 1 0 -1.273979 7.375089 2.391696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812483 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668728 4.225583 4.795386 0.000000 5 N 5.451259 3.862153 5.505892 2.817573 0.000000 6 N 5.964323 5.162252 6.106670 3.061934 1.347863 7 N 7.638916 5.300534 5.396075 4.410405 2.188717 8 N 2.556078 5.210591 7.473497 2.814933 4.366252 9 N 9.345680 12.642524 13.320337 9.083930 10.160888 10 C 7.241094 5.820613 5.998614 4.000387 2.080186 11 C 6.592617 3.995536 5.046122 3.737472 1.346785 12 C 4.075176 2.993284 5.795369 2.416991 1.447469 13 C 4.023019 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976824 5.885196 2.438608 3.838771 15 C 3.721650 3.835009 5.633532 2.918726 5.023696 16 C 1.736111 4.167576 7.189664 2.963587 4.262294 17 C 1.717803 6.239777 9.565122 5.029759 5.927387 18 C 2.540270 6.274441 8.847242 4.135904 5.337407 19 C 8.191179 11.527688 12.412882 8.053950 9.164557 20 C 3.985440 7.569796 9.577517 4.821898 6.046023 21 C 4.698978 8.635146 10.919517 6.138334 7.032208 22 C 6.073635 9.869580 11.738886 7.028575 7.942683 23 C 6.757474 10.156298 11.350374 6.832462 7.988742 24 C 6.293041 9.274046 10.067089 5.681485 7.135739 25 C 4.977015 7.951047 9.107985 4.543378 6.112735 26 C 5.237060 2.371049 3.619214 2.352039 2.970229 27 C 6.417506 3.622820 2.345904 2.645219 3.585945 28 C 7.574556 4.074608 1.341414 4.031147 4.587908 29 C 7.795015 3.615845 2.347386 4.941261 5.063942 30 C 6.858605 2.344686 3.605920 4.790697 4.646133 31 C 5.538886 1.354749 4.061480 3.675623 3.636228 32 H 8.038718 6.894535 6.636438 4.725455 3.121263 33 H 6.754527 3.384348 4.815611 4.217475 2.135532 34 H 4.199118 4.773208 5.746701 0.972994 3.152400 35 H 2.829162 2.244248 6.199512 3.356499 4.130040 36 H 2.454820 7.142158 10.642654 6.093896 6.854147 37 H 4.420245 8.619936 11.417845 6.630129 7.275154 38 H 6.774907 10.722387 12.778842 8.048633 8.790018 39 H 7.120350 9.737209 9.938533 5.872202 7.468951 40 H 4.915379 7.350870 8.113817 3.694180 5.616582 41 H 6.586026 4.512588 2.588242 2.256096 3.703533 42 H 8.827698 4.507116 2.584710 5.983616 6.025981 43 H 7.277505 2.555261 4.507296 5.756749 5.379094 44 H 4.107114 2.295194 6.117089 3.357882 2.080395 45 H 3.526749 3.831800 6.739165 2.716424 2.043910 46 H 4.207720 4.675074 5.557534 2.569204 5.122014 47 H 3.480703 4.404616 6.602548 3.911532 5.938933 48 H 4.616652 3.535902 4.887649 3.292831 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445105 6.412504 0.000000 9 N 9.187306 11.286100 7.630625 0.000000 10 C 1.319266 1.359560 5.729224 9.974803 0.000000 11 C 2.202693 1.318435 5.644424 11.343498 2.086656 12 C 2.429664 3.600910 3.344633 10.006656 3.469312 13 C 3.282590 4.356157 2.974260 10.028016 4.252068 14 C 4.606272 5.853762 2.479595 10.053842 5.702870 15 C 5.699468 6.843737 3.168288 10.355972 6.710112 16 C 4.722616 6.413072 1.300666 8.886851 5.981880 17 C 6.062981 8.056228 2.307917 7.753812 7.380584 18 C 5.262733 7.371945 1.381134 6.861521 6.567227 19 C 8.257924 10.411290 6.490062 1.157518 9.128554 20 C 5.646144 7.875325 2.466388 5.387253 6.872058 21 C 6.556770 8.807337 3.730868 4.830889 7.746928 22 C 7.279038 9.533156 4.876363 3.507831 8.363893 23 C 7.197602 9.411577 5.083731 2.596176 8.185871 24 C 6.375797 8.542291 4.250994 3.510536 7.358291 25 C 5.544805 7.731804 2.869670 4.834194 6.657063 26 C 3.988893 4.265091 4.440783 11.390519 4.584006 27 C 4.333690 4.299248 5.228584 11.614021 4.653604 28 C 5.404178 4.840019 6.577390 12.945496 5.479051 29 C 6.098800 5.321203 7.231383 14.002407 6.168819 30 C 5.859207 5.289533 6.687666 13.825573 6.115621 31 C 4.871771 4.781380 5.350089 12.581146 5.372559 32 H 2.098720 2.151035 6.354856 9.693604 1.080432 33 H 3.230820 2.148826 6.125851 12.279287 3.148068 34 H 3.145729 4.894212 2.016432 8.195081 4.254634 35 H 5.106459 6.114421 3.321550 10.946517 6.145306 36 H 6.938817 8.957003 3.349986 7.703600 8.245730 37 H 6.922230 9.127514 4.066650 5.637191 8.139942 38 H 8.110613 10.349068 5.836240 3.483979 9.167653 39 H 6.634322 8.688153 4.894491 3.489083 7.492618 40 H 5.128668 7.204171 2.519696 5.651248 6.210553 41 H 4.121991 4.353685 4.999510 10.842400 4.442591 42 H 7.036561 6.029476 8.306982 15.014311 6.979277 43 H 6.656184 5.978984 7.432211 14.713279 6.893950 44 H 3.259953 3.978602 4.038751 10.910567 4.128325 45 H 2.506882 4.192597 2.724893 9.139366 3.744307 46 H 5.565105 6.844480 2.972853 9.620343 6.558383 47 H 6.612048 7.847644 3.467784 10.532197 7.686546 48 H 6.028857 6.828323 4.173126 11.315526 6.889992 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823322 3.914571 2.549921 1.534528 0.000000 16 C 5.431435 2.956391 2.519684 1.506435 2.483362 17 C 7.213075 4.762415 4.813719 3.913962 4.678814 18 C 6.666185 4.352934 4.273118 3.670948 4.347263 19 C 10.383265 8.933406 8.947523 8.927208 9.260071 20 C 7.384672 5.330347 5.292965 4.938429 5.479205 21 C 8.371008 6.359996 6.527518 6.144266 6.769313 22 C 9.253998 7.440816 7.598717 7.344159 7.883435 23 C 9.254767 7.635164 7.637339 7.540663 7.923026 24 C 8.372355 6.804358 6.617724 6.603145 6.862503 25 C 7.391592 5.607078 5.360123 5.240017 5.551722 26 C 3.205164 2.505047 1.524031 2.531403 3.009774 27 C 3.568173 3.563118 2.535887 3.625758 3.681613 28 C 4.203041 4.693195 3.806574 4.771996 4.693532 29 C 4.523694 5.048762 4.346820 5.122779 5.147423 30 C 4.237497 4.365209 3.842853 4.415301 4.688995 31 C 3.584150 3.090219 2.554047 3.111837 3.649196 32 H 3.129567 4.454426 5.178356 6.606807 7.553482 33 H 1.081597 2.861584 3.525866 4.817419 5.837189 34 H 4.281831 2.622213 1.931532 2.536923 3.106734 35 H 4.895392 2.768314 2.165950 1.093334 2.160867 36 H 8.138462 5.720361 5.872014 4.950007 5.679399 37 H 8.606629 6.502852 6.806562 6.303112 7.046351 38 H 10.092316 8.299543 8.558221 8.276059 8.865647 39 H 8.626562 7.271489 6.969340 7.084827 7.205659 40 H 6.838654 5.127642 4.648710 4.614747 4.772558 41 H 3.859470 3.810868 2.736482 3.877214 3.825179 42 H 5.346913 6.093337 5.429672 6.175237 6.117886 43 H 4.902182 5.042142 4.687620 5.084947 5.405948 44 H 2.748664 1.091605 2.187455 2.818662 4.240887 45 H 3.314490 1.091668 2.179275 2.761070 4.184079 46 H 5.981085 4.192754 2.765395 2.163005 1.091741 47 H 6.787350 4.713556 3.502546 2.171211 1.092239 48 H 5.787570 4.240501 2.809419 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026316 2.502251 3.721979 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937616 3.764482 2.456426 2.420365 25 C 4.154519 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237270 5.764051 10.336348 6.786026 27 C 4.890335 7.259066 6.597025 10.623140 7.434021 28 C 6.140719 8.543342 7.946925 11.972654 8.815746 29 C 6.575366 8.973369 8.566076 12.990132 9.583937 30 C 5.852803 8.173542 7.947322 12.764372 9.096516 31 C 4.503732 6.807729 6.584547 11.501014 7.754052 32 H 6.771831 7.996003 7.091440 8.940671 7.186803 33 H 5.693866 7.604683 7.196166 11.288435 8.065642 34 H 2.522479 4.278923 3.262423 7.142190 3.856186 35 H 2.120273 4.255642 4.327229 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817356 2.737931 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772836 4.023322 2.683260 4.600322 2.149140 41 H 4.929959 7.191079 6.352624 9.895163 7.004765 42 H 7.641057 10.040347 9.644634 14.016555 10.657954 43 H 6.484416 8.709543 8.627261 13.634105 9.850250 44 H 3.351607 5.078102 4.946090 9.820981 6.065576 45 H 2.564226 3.917461 3.498403 8.054294 4.423332 46 H 2.756047 4.794576 4.179190 8.561110 5.074715 47 H 2.696661 4.495619 4.398066 9.428297 5.583279 48 H 3.437404 5.712067 5.401927 10.235692 6.524953 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043169 9.094188 9.062683 7.972177 6.755457 27 C 8.751711 9.673151 9.446133 8.242708 7.147608 28 C 10.133507 11.059490 10.815946 9.594847 8.519478 29 C 10.860041 11.885015 11.770826 10.608551 9.453289 30 C 10.304276 11.426032 11.472665 10.406418 9.166395 31 C 8.939916 10.082323 10.183428 9.165265 7.896520 32 H 7.977265 8.427351 8.140709 7.360322 6.849357 33 H 9.077000 10.046671 10.108093 9.211296 8.148985 34 H 5.175506 6.058442 5.889982 4.774799 3.598502 35 H 6.796187 8.068381 8.396180 7.547220 6.170878 36 H 2.926053 4.245386 5.259627 5.274998 4.279023 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344032 9.150911 8.790040 7.531578 6.537534 42 H 11.939722 12.955290 12.815459 11.634108 10.498751 43 H 11.007176 12.180936 12.313810 11.297210 10.025320 44 H 7.008917 8.169834 8.492943 7.736986 6.502711 45 H 5.355593 6.449346 6.740522 6.029424 4.845729 46 H 6.432133 7.417503 7.287118 6.130105 4.898565 47 H 6.784373 7.936847 8.077423 7.109343 5.797403 48 H 7.829518 8.930539 8.921486 7.809967 6.527729 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555774 5.486437 6.282391 7.062428 7.116606 33 H 3.026008 3.484111 3.852051 3.854826 3.435914 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739865 4.020295 4.968304 5.018285 4.062167 36 H 7.288109 8.332776 9.610358 10.006593 9.160147 37 H 8.325708 9.172544 10.535574 11.145387 10.466061 38 H 10.066716 10.690410 12.076608 12.870380 12.364813 39 H 8.213275 8.302455 9.607616 10.716232 10.653840 40 H 5.948212 6.225147 7.577974 8.564191 8.370336 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949039 4.018685 45 H 3.456499 4.470858 5.686999 6.109058 5.412055 46 H 3.350398 3.701923 4.812324 5.528511 5.299703 47 H 4.010668 4.736857 5.666152 6.000051 5.444445 48 H 2.669736 3.181400 3.947199 4.292493 3.923316 31 32 33 34 35 31 C 0.000000 32 H 6.411545 0.000000 33 H 2.987869 4.162497 0.000000 34 H 4.436404 4.881002 4.865391 0.000000 35 H 2.792148 7.124609 4.746487 3.537609 0.000000 36 H 7.798886 8.815357 8.533841 5.318133 5.198803 37 H 9.084053 8.440416 9.244491 5.702685 6.800876 38 H 11.008033 9.191806 10.887740 7.081065 8.937804 39 H 9.484276 7.399848 9.493938 5.053152 8.091921 40 H 7.156008 6.464171 7.559685 2.810583 5.629112 41 H 3.371464 5.128761 4.055761 3.180203 4.515089 42 H 3.388367 7.825372 4.616159 6.935454 6.025879 43 H 2.133801 7.914556 3.969326 6.558044 4.529358 44 H 2.787700 5.163009 2.714196 3.617900 2.592946 45 H 4.094692 4.590168 3.807013 2.510078 3.091215 46 H 4.293681 7.291117 6.156100 2.657909 3.062331 47 H 4.447390 8.528197 6.766037 3.933994 2.517888 48 H 3.119815 7.773032 5.643907 3.751427 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309959 0.000000 38 H 4.712100 2.466652 0.000000 39 H 6.289128 4.958116 4.298251 0.000000 40 H 4.746982 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877832 10.191189 7.486494 5.567691 42 H 11.068914 12.228523 13.944788 11.703259 9.590504 43 H 9.643810 11.082721 13.086144 11.599309 9.274011 44 H 5.966001 7.004344 8.971557 8.267238 6.075392 45 H 4.824988 5.459930 7.269932 6.604369 4.538192 46 H 5.807188 6.867847 8.445873 6.358136 4.011354 47 H 5.388588 6.974380 8.872159 7.525484 5.128713 48 H 6.710520 8.108405 9.923095 8.076567 5.683621 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945762 4.491572 0.000000 45 H 4.550930 7.164021 6.059296 1.779292 0.000000 46 H 3.530799 6.493096 6.136211 4.755740 4.369448 47 H 4.902372 6.922400 6.029078 4.927151 4.844575 48 H 3.520051 5.196623 4.635345 4.446888 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216525398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000009 -0.000011 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3497 3321. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2041. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2331 2298. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000013 -0.000004342 -0.000002227 2 9 -0.000001189 -0.000001811 -0.000000579 3 9 0.000002016 0.000004368 0.000001518 4 8 0.000000652 0.000001254 0.000000412 5 7 -0.000002728 0.000001371 0.000001098 6 7 -0.000002948 0.000001885 0.000001953 7 7 -0.000004272 0.000003110 0.000002568 8 7 0.000000546 -0.000001400 -0.000000876 9 7 0.000001203 0.000001542 0.000000374 10 6 -0.000003620 0.000003250 0.000003065 11 6 -0.000003826 0.000001862 0.000002160 12 6 -0.000002061 -0.000000560 0.000000389 13 6 -0.000000174 0.000000141 0.000000030 14 6 0.000001025 -0.000001504 -0.000001013 15 6 0.000002901 -0.000001156 -0.000001426 16 6 0.000000753 -0.000002181 -0.000001266 17 6 0.000000133 -0.000003803 -0.000001795 18 6 0.000000545 -0.000002332 -0.000001359 19 6 0.000001049 0.000000935 0.000000105 20 6 0.000000593 -0.000001456 -0.000000927 21 6 -0.000000101 -0.000002206 -0.000001179 22 6 0.000000191 -0.000001529 -0.000000750 23 6 0.000000830 0.000000148 -0.000000215 24 6 0.000001562 0.000000901 0.000000028 25 6 0.000001370 0.000000150 -0.000000327 26 6 0.000000233 0.000000568 0.000000280 27 6 0.000001071 0.000002239 0.000000770 28 6 0.000001058 0.000002856 0.000001075 29 6 0.000000671 0.000001855 0.000000690 30 6 -0.000000215 0.000000251 0.000000208 31 6 -0.000000392 -0.000000325 -0.000000030 32 1 -0.000003990 0.000004229 0.000003363 33 1 -0.000003364 0.000001285 0.000001865 34 1 0.000000706 0.000000849 0.000000164 35 1 0.000000332 -0.000002484 -0.000001331 36 1 -0.000000281 -0.000004864 -0.000002280 37 1 -0.000000907 -0.000003390 -0.000001408 38 1 -0.000000549 -0.000002054 -0.000000866 39 1 0.000002312 0.000002118 0.000000353 40 1 0.000002036 0.000000739 -0.000000256 41 1 0.000001521 0.000003062 0.000001026 42 1 0.000000726 0.000002353 0.000000967 43 1 -0.000000731 -0.000000550 -0.000000038 44 1 -0.000002582 -0.000001283 0.000000186 45 1 -0.000002159 -0.000000809 0.000000246 46 1 0.000003445 -0.000000196 -0.000001189 47 1 0.000003492 -0.000002300 -0.000002209 48 1 0.000003130 -0.000000788 -0.000001350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004864 RMS 0.000001850 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 0.000000097 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -2.59D-11 DEPred=-1.69D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-1.90859491D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 -0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04530 R47 2.61870 -0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 -0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 -0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 -0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 -0.00000 0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14271 A14 2.21347 -0.00000 0.00000 -0.00000 -0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85650 -0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91876 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A22 1.93096 0.00000 0.00000 -0.00000 -0.00000 1.93095 A23 1.86501 -0.00000 0.00000 -0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 0.00000 0.00000 0.00000 0.00000 1.90483 A26 1.92529 0.00000 0.00000 0.00000 0.00000 1.92530 A27 1.93659 0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 0.00000 -0.00000 -0.00000 1.88716 A30 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A31 1.91085 -0.00000 0.00000 0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 0.00000 0.00000 1.92619 A35 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A36 1.90103 -0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 -0.00000 0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 -0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 -0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16297 0.00000 0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A44 2.24517 0.00000 0.00000 -0.00000 -0.00000 2.24517 A45 1.99403 -0.00000 0.00000 0.00000 0.00000 1.99403 A46 2.08461 0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 0.00000 0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 -0.00000 0.00000 0.00000 0.00000 2.08108 A51 2.10562 0.00000 0.00000 -0.00000 -0.00000 2.10562 A52 2.09693 -0.00000 0.00000 -0.00000 -0.00000 2.09693 A53 2.08045 -0.00000 0.00000 0.00000 0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 0.00000 0.00000 0.00000 0.00000 2.10443 A56 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 0.00000 0.00000 -0.00000 -0.00000 2.09327 A59 2.09930 -0.00000 0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 -0.00000 0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 0.00000 0.00000 0.00000 2.10357 A63 2.10432 -0.00000 0.00000 -0.00000 -0.00000 2.10432 A64 2.08205 -0.00000 0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 -0.00000 0.00000 -0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 0.00000 0.00000 2.12996 A68 2.04744 -0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 0.00000 0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 -0.00000 0.00000 0.00000 0.00000 2.10149 A72 2.07004 -0.00000 0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 0.00000 0.00000 0.00000 0.00000 2.12474 A78 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 A79 2.12511 -0.00000 0.00000 0.00000 0.00000 2.12511 A80 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 0.00000 0.00000 0.00000 0.00000 2.07971 A82 2.05467 -0.00000 0.00000 -0.00000 -0.00000 2.05467 A83 2.14873 -0.00000 0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 0.00000 0.00000 0.00000 0.00000 3.14029 A85 3.14339 0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D2 3.12150 0.00000 0.00000 0.00001 0.00001 3.12151 D3 0.00743 -0.00000 0.00000 -0.00000 -0.00000 0.00742 D4 -3.11002 -0.00000 0.00000 0.00000 0.00000 -3.11002 D5 1.18028 -0.00000 0.00000 0.00001 0.00001 1.18029 D6 -0.94345 0.00000 0.00000 0.00001 0.00001 -0.94343 D7 -3.03978 0.00000 0.00000 0.00001 0.00001 -3.03977 D8 0.00775 0.00000 0.00000 -0.00000 -0.00000 0.00775 D9 3.08010 0.00000 0.00000 0.00000 0.00000 3.08010 D10 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D11 3.13775 0.00000 0.00000 -0.00000 -0.00000 3.13775 D12 -3.07408 -0.00000 0.00000 0.00000 0.00000 -3.07408 D13 0.07335 -0.00000 0.00000 -0.00000 -0.00000 0.07335 D14 -1.58556 0.00000 0.00000 0.00001 0.00001 -1.58554 D15 2.55988 -0.00000 0.00000 0.00001 0.00001 2.55990 D16 0.50550 0.00000 0.00000 0.00001 0.00001 0.50551 D17 1.47148 0.00000 0.00000 0.00001 0.00001 1.47150 D18 -0.66626 0.00000 0.00000 0.00002 0.00002 -0.66625 D19 -2.72065 0.00000 0.00000 0.00002 0.00002 -2.72063 D20 -0.00359 -0.00000 0.00000 -0.00000 -0.00000 -0.00360 D21 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D22 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00195 D23 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D24 0.00687 -0.00000 0.00000 -0.00000 -0.00000 0.00687 D25 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D26 -0.00592 -0.00000 0.00000 -0.00000 -0.00000 -0.00592 D27 -3.12793 -0.00000 0.00000 -0.00001 -0.00001 -3.12794 D28 0.01200 -0.00000 0.00000 -0.00000 -0.00000 0.01199 D29 3.13939 -0.00000 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0.00000 0.00000 0.00000 -3.13924 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13873 -0.00000 0.00000 -0.00000 -0.00000 3.13873 D87 -3.11452 -0.00000 0.00000 0.00000 0.00000 -3.11452 D88 0.01723 0.00000 0.00000 0.00000 0.00000 0.01723 D89 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D90 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D91 0.00833 0.00000 0.00000 0.00000 0.00000 0.00833 D92 -3.12969 0.00000 0.00000 0.00000 0.00000 -3.12969 D93 3.13972 0.00000 0.00000 -0.00000 -0.00000 3.13972 D94 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D95 -0.00546 0.00000 0.00000 -0.00000 -0.00000 -0.00546 D96 3.13890 0.00000 0.00000 -0.00000 -0.00000 3.13890 D97 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00032 D98 -3.13493 0.00000 0.00000 -0.00000 -0.00000 -3.13493 D99 3.13849 -0.00000 0.00000 -0.00000 -0.00000 3.13849 D100 0.00387 0.00000 0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 0.00000 0.00000 0.00000 -3.10763 D102 0.02451 -0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10530 -0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00163 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13848 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 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=-5.105007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963321 7.934065 6.651662 2 9 0 -2.033492 10.791862 2.892917 3 9 0 2.330468 9.570836 -0.073252 4 8 0 1.107552 8.410853 4.416137 5 7 0 1.139956 11.152658 5.064381 6 7 0 2.168728 10.875966 5.890097 7 7 0 2.738463 12.508610 4.434580 8 7 0 -0.478877 7.355797 6.488330 9 7 0 3.706978 4.241580 12.056695 10 6 0 3.100245 11.713595 5.476438 11 6 0 1.500015 12.121443 4.200877 12 6 0 -0.086715 10.387089 5.130326 13 6 0 -0.047044 9.169792 4.171173 14 6 0 -1.327757 8.298325 4.357738 15 6 0 -1.293568 7.068896 3.440072 16 6 0 -1.457874 7.852551 5.790812 17 6 0 -2.195250 7.250201 8.027614 18 6 0 -0.874464 7.014135 7.766731 19 6 0 2.936056 4.713916 11.333904 20 6 0 0.108865 6.431819 8.698283 21 6 0 -0.140680 6.388331 10.075667 22 6 0 0.780905 5.823561 10.943001 23 6 0 1.975844 5.299501 10.436786 24 6 0 2.241241 5.346880 9.064407 25 6 0 1.310531 5.910713 8.204362 26 6 0 0.048644 9.668728 2.734309 27 6 0 1.163757 9.371505 1.952165 28 6 0 1.248260 9.869678 0.660853 29 6 0 0.260991 10.664932 0.101220 30 6 0 -0.856140 10.968292 0.872949 31 6 0 -0.940069 10.468405 2.161380 32 1 0 4.072547 11.757459 5.945522 33 1 0 0.833690 12.504675 3.439958 34 1 0 1.010906 8.011567 5.298150 35 1 0 -2.196958 8.913786 4.110605 36 1 0 -2.752066 7.042194 8.928959 37 1 0 -1.053322 6.815379 10.477762 38 1 0 0.587783 5.792864 12.009303 39 1 0 3.170436 4.940904 8.680787 40 1 0 1.505542 5.945887 7.138807 41 1 0 1.961126 8.762130 2.357504 42 1 0 0.371505 11.034054 -0.911216 43 1 0 -1.661411 11.585829 0.492807 44 1 0 -0.929945 11.037463 4.890368 45 1 0 -0.180563 10.044684 6.162649 46 1 0 -0.400314 6.477141 3.649409 47 1 0 -2.176626 6.447419 3.604265 48 1 0 -1.273938 7.375060 2.391706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812458 0.000000 3 F 8.713650 5.416014 0.000000 4 O 4.668715 4.225584 4.795384 0.000000 5 N 5.451209 3.862150 5.505883 2.817581 0.000000 6 N 5.964284 5.162249 6.106641 3.061933 1.347864 7 N 7.638865 5.300519 5.396066 4.410422 2.188716 8 N 2.556078 5.210602 7.473499 2.814939 4.366280 9 N 9.345679 12.642548 13.320337 9.083941 10.160958 10 C 7.241052 5.820604 5.998586 4.000397 2.080187 11 C 6.592560 3.995524 5.046130 3.737492 1.346784 12 C 4.075126 2.993289 5.795366 2.416991 1.447469 13 C 4.022999 2.865488 4.881449 1.403242 2.477609 14 C 2.840747 2.976826 5.885199 2.438606 3.838771 15 C 3.721680 3.835015 5.633541 2.918720 5.023696 16 C 1.736110 4.167575 7.189665 2.963586 4.262291 17 C 1.717803 6.239764 9.565120 5.029749 5.927354 18 C 2.540270 6.274443 8.847240 4.135902 5.337411 19 C 8.191178 11.527710 12.412882 8.053960 9.164622 20 C 3.985440 7.569805 9.577515 4.821901 6.046050 21 C 4.698979 8.635145 10.919500 6.138319 7.032199 22 C 6.073636 9.869585 11.738870 7.028566 7.942693 23 C 6.757473 10.156317 11.350373 6.832471 7.988798 24 C 6.293038 9.274075 10.067105 5.681514 7.135832 25 C 4.977012 7.951073 9.108001 4.543407 6.112820 26 C 5.237045 2.371050 3.619214 2.352038 2.970226 27 C 6.417498 3.622820 2.345904 2.645217 3.585939 28 C 7.574550 4.074608 1.341414 4.031145 4.587900 29 C 7.795006 3.615845 2.347386 4.941260 5.063933 30 C 6.858591 2.344686 3.605919 4.790696 4.646126 31 C 5.538869 1.354749 4.061480 3.675623 3.636223 32 H 8.038682 6.894526 6.636400 4.725461 3.121263 33 H 6.754466 3.384333 4.815642 4.217500 2.135532 34 H 4.199104 4.773211 5.746697 0.972993 3.152420 35 H 2.829159 2.244249 6.199513 3.356498 4.130040 36 H 2.454821 7.142141 10.642650 6.093886 6.854102 37 H 4.420248 8.619921 11.417815 6.630099 7.275105 38 H 6.774909 10.722386 12.778817 8.048614 8.790007 39 H 7.120347 9.737249 9.938562 5.872246 7.469078 40 H 4.915374 7.350906 8.113850 3.694237 5.616704 41 H 6.586021 4.512589 2.588241 2.256094 3.703529 42 H 8.827691 4.507116 2.584710 5.983615 6.025972 43 H 7.277489 2.555260 4.507296 5.756748 5.379087 44 H 4.107049 2.295201 6.117092 3.357882 2.080394 45 H 3.526696 3.831810 6.739160 2.716422 2.043911 46 H 4.207750 4.675079 5.557547 2.569197 5.122014 47 H 3.480752 4.404622 6.602558 3.911526 5.938934 48 H 4.616679 3.535911 4.887658 3.292823 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445141 6.412538 0.000000 9 N 9.187395 11.286206 7.630624 0.000000 10 C 1.319266 1.359560 5.729262 9.974915 0.000000 11 C 2.202693 1.318435 5.644452 11.343580 2.086657 12 C 2.429666 3.600909 3.344652 10.006697 3.469313 13 C 3.282587 4.356161 2.974269 10.028032 4.252068 14 C 4.606274 5.853763 2.479592 10.053839 5.702873 15 C 5.699464 6.843742 3.168266 10.355934 6.710113 16 C 4.722620 6.413072 1.300666 8.886850 5.981885 17 C 6.062958 8.056195 2.307917 7.753811 7.380560 18 C 5.262748 7.371955 1.381134 6.861521 6.567244 19 C 8.258008 10.411386 6.490061 1.157518 9.128657 20 C 5.646184 7.875363 2.466388 5.387253 6.872104 21 C 6.556770 8.807334 3.730865 4.830889 7.746931 22 C 7.279059 9.533177 4.876361 3.507831 8.363920 23 C 7.197677 9.411658 5.083730 2.596176 8.185960 24 C 6.375916 8.542418 4.250995 3.510536 7.358429 25 C 5.544914 7.731914 2.869672 4.834194 6.657184 26 C 3.988881 4.265088 4.440789 11.390532 4.583996 27 C 4.333668 4.299246 5.228587 11.614028 4.653588 28 C 5.404153 4.840009 6.577392 12.945501 5.479028 29 C 6.098778 5.321187 7.231387 14.002416 6.168795 30 C 5.859191 5.289515 6.687672 13.825588 6.115601 31 C 4.871761 4.781367 5.350096 12.581163 5.372546 32 H 2.098721 2.151035 6.354898 9.693736 1.080432 33 H 3.230820 2.148825 6.125875 12.279360 3.148068 34 H 3.145749 4.894242 2.016436 8.195092 4.254661 35 H 5.106462 6.114417 3.321553 10.946521 6.145307 36 H 6.938783 8.956956 3.349986 7.703598 8.245693 37 H 6.922185 9.127462 4.066646 5.637192 8.139895 38 H 8.110610 10.349062 5.836237 3.483979 9.167652 39 H 6.634481 8.688328 4.894493 3.489081 7.492805 40 H 5.128818 7.204323 2.519699 5.651248 6.210718 41 H 4.121968 4.353689 4.999512 10.842402 4.442577 42 H 7.036538 6.029456 8.306986 15.014320 6.979250 43 H 6.656170 5.978962 7.432217 14.713297 6.893930 44 H 3.259956 3.978597 4.038764 10.910606 4.128325 45 H 2.506887 4.192597 2.724917 9.139408 3.744310 46 H 5.565099 6.844489 2.972824 9.620294 6.558385 47 H 6.612047 7.847647 3.467757 10.532146 7.686548 48 H 6.028850 6.828326 4.173107 11.315486 6.889988 11 12 13 14 15 11 C 0.000000 12 C 2.527760 0.000000 13 C 3.332644 1.550278 0.000000 14 C 4.757849 2.549512 1.560284 0.000000 15 C 5.823329 3.914569 2.549920 1.534527 0.000000 16 C 5.431431 2.956383 2.519682 1.506434 2.483362 17 C 7.213037 4.762380 4.813705 3.913962 4.678829 18 C 6.666188 4.352930 4.273116 3.670947 4.347255 19 C 10.383340 8.933444 8.947538 8.927204 9.260034 20 C 7.384700 5.330360 5.292971 4.938427 5.479185 21 C 8.370999 6.359982 6.527507 6.144261 6.769301 22 C 9.254009 7.440817 7.598712 7.344154 7.883416 23 C 9.254830 7.635196 7.637352 7.540660 7.922993 24 C 8.372458 6.804416 6.617753 6.603143 6.862460 25 C 7.391683 5.607133 5.360152 5.240016 5.551683 26 C 3.205169 2.505047 1.524031 2.531404 3.009778 27 C 3.568184 3.563117 2.535887 3.625760 3.681619 28 C 4.203046 4.693193 3.806573 4.771999 4.693541 29 C 4.523692 5.048763 4.346820 5.122782 5.147433 30 C 4.237490 4.365211 3.842853 4.415303 4.689003 31 C 3.584144 3.090221 2.554047 3.111839 3.649202 32 H 3.129568 4.454427 5.178356 6.606810 7.553482 33 H 1.081597 2.861583 3.525877 4.817422 5.837201 34 H 4.281859 2.622221 1.931533 2.536916 3.106715 35 H 4.895387 2.768317 2.165949 1.093334 2.160867 36 H 8.138411 5.720318 5.871997 4.950009 5.679420 37 H 8.606576 6.502808 6.806536 6.303105 7.046351 38 H 10.092304 8.299528 8.558208 8.276054 8.865633 39 H 8.626706 7.271570 6.969383 7.084826 7.205607 40 H 6.838784 5.127724 4.648757 4.614747 4.772505 41 H 3.859486 3.810865 2.736482 3.877216 3.825184 42 H 5.346910 6.093338 5.429672 6.175240 6.117896 43 H 4.902170 5.042145 4.687620 5.084948 5.405956 44 H 2.748657 1.091606 2.187453 2.818657 4.240885 45 H 3.314487 1.091668 2.179276 2.761073 4.184079 46 H 5.981096 4.192750 2.765394 2.163005 1.091741 47 H 6.787355 4.713554 3.502545 2.171211 1.092239 48 H 5.787578 4.240501 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610189 5.704016 0.000000 20 C 3.595350 2.535447 1.474387 4.229740 0.000000 21 C 4.715817 3.026318 2.502250 3.721979 1.400482 22 C 5.972771 4.403667 3.774442 2.455360 2.420821 23 C 6.316135 5.196861 4.265375 1.438659 2.791083 24 C 5.538797 4.937613 3.764481 2.456426 2.420365 25 C 4.154519 3.757123 2.486618 3.724069 1.399826 26 C 3.861386 6.237260 5.764049 10.336361 6.786030 27 C 4.890335 7.259059 6.597023 10.623145 7.434021 28 C 6.140720 8.543336 7.946923 11.972659 8.815746 29 C 6.575366 8.973363 8.566075 12.990141 9.583939 30 C 5.852803 8.173533 7.947322 12.764386 9.096520 31 C 4.503731 6.807718 6.584546 11.501030 7.754057 32 H 6.771839 7.995984 7.091463 8.940792 7.186857 33 H 5.693859 7.604641 7.196165 11.288501 8.065664 34 H 2.522474 4.278912 3.262420 7.142201 3.856188 35 H 2.120274 4.255641 4.327231 9.806263 5.702962 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817353 2.737936 2.724185 4.589582 2.159709 38 H 6.862700 5.071779 4.650708 2.671082 3.405947 39 H 6.184731 5.877931 4.636271 2.673105 3.405342 40 H 3.772837 4.023316 2.683258 4.600322 2.149140 41 H 4.929960 7.191074 6.352622 9.895165 7.004764 42 H 7.641058 10.040342 9.644634 14.016563 10.657956 43 H 6.484415 8.709533 8.627261 13.634122 9.850256 44 H 3.351593 5.078058 4.946081 9.821017 6.065584 45 H 2.564222 3.917422 3.498401 8.054333 4.423348 46 H 2.756046 4.794591 4.179177 8.561063 5.074687 47 H 2.696662 4.495645 4.398058 9.428249 5.583255 48 H 3.437404 5.712080 5.401920 10.235656 6.524934 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426709 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043158 9.094182 9.062693 7.972202 6.755481 27 C 8.751695 9.673139 9.446137 8.242729 7.147629 28 C 10.133492 11.059478 10.815950 9.594865 8.519496 29 C 10.860030 11.885008 11.770833 10.608572 9.453309 30 C 10.304268 11.426029 11.472677 10.406442 9.166417 31 C 8.939909 10.082322 10.183441 9.165290 7.896544 32 H 7.977275 8.427387 8.140813 7.360479 6.849491 33 H 9.076987 10.046678 10.108148 9.211388 8.149065 34 H 5.175492 6.058434 5.889991 4.774827 3.598532 35 H 6.796188 8.068383 8.396184 7.547224 6.170882 36 H 2.926058 4.245388 5.259625 5.274993 4.279017 37 H 1.084881 2.136479 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154745 3.406645 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150989 40 H 3.395725 3.874526 3.393474 2.146625 1.083824 41 H 8.344014 9.150895 8.790041 7.531597 6.537554 42 H 11.939710 12.955282 12.815466 11.634128 10.498770 43 H 11.007171 12.180936 12.313824 11.297234 10.025341 44 H 7.008901 8.169832 8.492972 7.737038 6.502758 45 H 5.355578 6.449347 6.740557 6.029486 4.845790 46 H 6.432114 7.417475 7.287075 6.130050 4.898513 47 H 6.784366 7.936828 8.077380 7.109282 5.797346 48 H 7.829506 8.930520 8.921454 7.809926 6.527692 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403888 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394735 2.381815 2.720080 2.392787 1.384552 32 H 5.555761 5.486414 6.282360 7.062396 7.116582 33 H 3.026025 3.484140 3.852078 3.854843 3.435918 34 H 3.200845 3.615026 5.001344 5.883095 5.640079 35 H 2.739864 4.020295 4.968304 5.018286 4.062167 36 H 7.288097 8.332768 9.610352 10.006584 9.160135 37 H 8.325683 9.172515 10.535546 11.145363 10.466040 38 H 10.066703 10.690390 12.076587 12.870364 12.364802 39 H 8.213313 8.302490 9.607649 10.716265 10.653875 40 H 5.948252 6.225186 7.578009 8.564224 8.370369 41 H 2.149766 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734897 3.973920 4.898683 4.949045 4.018692 45 H 3.456500 4.470855 5.686996 6.109059 5.412059 46 H 3.350403 3.701931 4.812335 5.528523 5.299712 47 H 4.010672 4.736863 5.666161 6.000060 5.444453 48 H 2.669740 3.181406 3.947208 4.292504 3.923327 31 32 33 34 35 31 C 0.000000 32 H 6.411530 0.000000 33 H 2.987872 4.162497 0.000000 34 H 4.436404 4.881029 4.865419 0.000000 35 H 2.792148 7.124612 4.746480 3.537605 0.000000 36 H 7.798871 8.815326 8.533785 5.318122 5.198802 37 H 9.084033 8.440373 9.244436 5.702656 6.800876 38 H 11.008025 9.191812 10.887724 7.081048 8.937806 39 H 9.484313 7.400061 9.494067 5.053194 8.091927 40 H 7.156044 6.464350 7.559800 2.810644 5.629116 41 H 3.371465 5.128739 4.055794 3.180199 4.515089 42 H 3.388367 7.825336 4.616174 6.935452 6.025879 43 H 2.133800 7.914533 3.969320 6.558044 4.529358 44 H 2.787706 5.163010 2.714186 3.617905 2.592944 45 H 4.094697 4.590173 3.807008 2.510084 3.091224 46 H 4.293688 7.291116 6.156119 2.657885 3.062331 47 H 4.447395 8.528199 6.766044 3.933976 2.517888 48 H 3.119824 7.773026 5.643924 3.751409 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309971 0.000000 38 H 4.712105 2.466653 0.000000 39 H 6.289121 4.958116 4.298250 0.000000 40 H 4.746974 4.295628 4.958571 2.481847 0.000000 41 H 8.267793 8.877800 10.191165 7.486529 5.567733 42 H 11.068907 12.228499 13.944772 11.703291 9.590535 43 H 9.643797 11.082702 13.086137 11.599344 9.274042 44 H 5.965947 7.004298 8.971541 8.267311 6.075461 45 H 4.824940 5.459883 7.269917 6.604452 4.538279 46 H 5.807209 6.867840 8.445851 6.358069 4.011287 47 H 5.388623 6.974394 8.872151 7.525406 5.128634 48 H 6.710539 8.108404 9.923080 8.076516 5.683574 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957130 2.531498 0.000000 44 H 4.466636 5.945768 4.491580 0.000000 45 H 4.550924 7.164021 6.059302 1.779293 0.000000 46 H 3.530807 6.493109 6.136219 4.755736 4.369443 47 H 4.902377 6.922411 6.029086 4.927148 4.844576 48 H 3.520054 5.196635 4.635356 4.446891 4.747881 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775188 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367505 0.0722973 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1212212709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000016 0.000020 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3506 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000156 -0.000004173 -0.000002030 2 9 -0.000001134 -0.000001924 -0.000000455 3 9 0.000001863 0.000004344 0.000001608 4 8 0.000000809 0.000001429 0.000000535 5 7 -0.000002763 0.000000796 0.000001747 6 7 -0.000003269 0.000002092 0.000001989 7 7 -0.000004072 0.000003589 0.000003012 8 7 0.000000941 -0.000001209 -0.000000952 9 7 0.000001306 0.000001500 0.000000490 10 6 -0.000003958 0.000003012 0.000002402 11 6 -0.000002892 0.000001796 0.000001679 12 6 -0.000002038 0.000000016 0.000000544 13 6 0.000000353 -0.000000348 -0.000000099 14 6 0.000000499 -0.000001558 -0.000001063 15 6 0.000002872 -0.000001266 -0.000001642 16 6 0.000000711 -0.000002266 -0.000001287 17 6 -0.000000065 -0.000004049 -0.000002025 18 6 0.000000437 -0.000002147 -0.000001218 19 6 0.000000993 0.000000999 0.000000013 20 6 0.000000528 -0.000001426 -0.000000916 21 6 -0.000000238 -0.000002210 -0.000000820 22 6 -0.000000310 -0.000001366 -0.000000581 23 6 0.000001052 0.000000040 -0.000000243 24 6 0.000001810 0.000000917 -0.000000264 25 6 0.000001604 0.000000105 -0.000000452 26 6 0.000000170 0.000000803 0.000000246 27 6 0.000000859 0.000002346 0.000000853 28 6 0.000001574 0.000002739 0.000000811 29 6 0.000000365 0.000001874 0.000000884 30 6 -0.000000291 0.000000338 0.000000152 31 6 -0.000000255 -0.000000345 -0.000000002 32 1 -0.000004188 0.000004186 0.000003309 33 1 -0.000003628 0.000001313 0.000001688 34 1 0.000000733 0.000000818 0.000000259 35 1 0.000000330 -0.000002525 -0.000001277 36 1 -0.000000295 -0.000004921 -0.000002333 37 1 -0.000000866 -0.000003521 -0.000001429 38 1 -0.000000624 -0.000002104 -0.000000824 39 1 0.000002374 0.000002175 0.000000303 40 1 0.000002091 0.000000761 -0.000000243 41 1 0.000001518 0.000002995 0.000001014 42 1 0.000000759 0.000002382 0.000000861 43 1 -0.000000700 -0.000000524 -0.000000046 44 1 -0.000002636 -0.000001322 0.000000276 45 1 -0.000002237 -0.000000982 0.000000173 46 1 0.000003423 -0.000000223 -0.000001129 47 1 0.000003552 -0.000002213 -0.000002208 48 1 0.000003090 -0.000000744 -0.000001313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004921 RMS 0.000001857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000104 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= 5.23D-11 DEPred=-5.11D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-1.49331604D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616923D-03 Quartic linear search produced a step of -0.78705. Iteration 1 RMS(Cart)= 0.00004468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 -0.00000 0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 -0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 -0.00000 0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 0.00000 -0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 0.00000 0.00000 2.56920 R12 2.49148 -0.00000 -0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R20 2.06295 -0.00000 -0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 -0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 -0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 -0.00000 0.00000 -0.00000 2.06421 R29 2.58296 0.00000 -0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 -0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 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1.87388 0.00000 -0.00000 0.00000 -0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 -0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 0.00000 0.00000 -0.00000 0.00000 2.26040 A6 1.78903 -0.00000 -0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 0.00000 2.00828 A10 2.12359 -0.00000 -0.00000 0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 0.00000 1.92699 A13 2.14271 -0.00000 -0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 0.00000 -0.00000 1.94489 A16 1.90657 0.00000 0.00000 -0.00000 0.00000 1.90657 A17 1.85650 0.00000 -0.00000 0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 -0.00000 0.00000 1.93007 A19 1.91876 0.00000 -0.00000 0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.570099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963347 7.933993 6.651637 2 9 0 -2.033487 10.791882 2.892932 3 9 0 2.330446 9.570827 -0.073266 4 8 0 1.107539 8.410833 4.416125 5 7 0 1.139981 11.152626 5.064391 6 7 0 2.168739 10.875919 5.890119 7 7 0 2.738517 12.508550 4.434604 8 7 0 -0.478880 7.355812 6.488329 9 7 0 3.707008 4.241671 12.056713 10 6 0 3.100275 11.713531 5.476467 11 6 0 1.500065 12.121403 4.200888 12 6 0 -0.086704 10.387078 5.130328 13 6 0 -0.047050 9.169785 4.171169 14 6 0 -1.327772 8.298332 4.357736 15 6 0 -1.293610 7.068915 3.440053 16 6 0 -1.457885 7.852542 5.790805 17 6 0 -2.195270 7.250137 8.027590 18 6 0 -0.874473 7.014120 7.766721 19 6 0 2.936080 4.713990 11.333918 20 6 0 0.108865 6.431826 8.698279 21 6 0 -0.140699 6.388310 10.075659 22 6 0 0.780894 5.823561 10.942998 23 6 0 1.975860 5.299552 10.436794 24 6 0 2.241275 5.346960 9.064419 25 6 0 1.310558 5.910771 8.204368 26 6 0 0.048637 9.668729 2.734308 27 6 0 1.163743 9.371498 1.952156 28 6 0 1.248245 9.869677 0.660847 29 6 0 0.260982 10.664945 0.101223 30 6 0 -0.856143 10.968313 0.872960 31 6 0 -0.940070 10.468419 2.161388 32 1 0 4.072573 11.757379 5.945560 33 1 0 0.833753 12.504643 3.439962 34 1 0 1.010900 8.011559 5.298144 35 1 0 -2.196967 8.913809 4.110618 36 1 0 -2.752090 7.042100 8.928925 37 1 0 -1.053363 6.815317 10.477746 38 1 0 0.587757 5.792842 12.009296 39 1 0 3.170491 4.941023 8.680806 40 1 0 1.505583 5.945967 7.138817 41 1 0 1.961108 8.762112 2.357488 42 1 0 0.371495 11.034071 -0.911211 43 1 0 -1.661408 11.585860 0.492825 44 1 0 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6.239779 9.565122 5.029756 5.927382 18 C 2.540270 6.274442 8.847240 4.135901 5.337400 19 C 8.191178 11.527689 12.412876 8.053947 9.164549 20 C 3.985440 7.569796 9.577512 4.821894 6.046014 21 C 4.698979 8.635141 10.919508 6.138324 7.032187 22 C 6.073635 9.869576 11.738875 7.028567 7.942663 23 C 6.757473 10.156298 11.350369 6.832459 7.988734 24 C 6.293039 9.274051 10.067089 5.681489 7.135743 25 C 4.977013 7.951052 9.107986 4.543381 6.112740 26 C 5.237063 2.371049 3.619214 2.352038 2.970230 27 C 6.417508 3.622820 2.345904 2.645217 3.585943 28 C 7.574560 4.074608 1.341414 4.031146 4.587906 29 C 7.795019 3.615845 2.347386 4.941260 5.063942 30 C 6.858609 2.344686 3.605920 4.790696 4.646136 31 C 5.538890 1.354749 4.061480 3.675623 3.636232 32 H 8.038718 6.894541 6.636436 4.725459 3.121263 33 H 6.754530 3.384355 4.815614 4.217480 2.135532 34 H 4.199119 4.773210 5.746700 0.972994 3.152396 35 H 2.829162 2.244246 6.199518 3.356499 4.130037 36 H 2.454820 7.142162 10.642654 6.093894 6.854142 37 H 4.420247 8.619926 11.417831 6.630115 7.275123 38 H 6.774908 10.722380 12.778828 8.048622 8.789991 39 H 7.120348 9.737218 9.938538 5.872210 7.468965 40 H 4.915377 7.350881 8.113824 3.694192 5.616601 41 H 6.586027 4.512588 2.588241 2.256094 3.703530 42 H 8.827703 4.507116 2.584710 5.983615 6.025981 43 H 7.277510 2.555260 4.507296 5.756748 5.379097 44 H 4.107119 2.295198 6.117085 3.357882 2.080395 45 H 3.526749 3.831802 6.739163 2.716426 2.043910 46 H 4.207720 4.675066 5.557534 2.569206 5.122016 47 H 3.480698 4.404610 6.602557 3.911533 5.938934 48 H 4.616648 3.535890 4.887660 3.292837 5.219228 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445098 6.412499 0.000000 9 N 9.187296 11.286090 7.630625 0.000000 10 C 1.319266 1.359560 5.729218 9.974791 0.000000 11 C 2.202693 1.318434 5.644419 11.343490 2.086656 12 C 2.429665 3.600909 3.344629 10.006653 3.469312 13 C 3.282591 4.356160 2.974257 10.028014 4.252070 14 C 4.606272 5.853763 2.479595 10.053844 5.702871 15 C 5.699470 6.843742 3.168293 10.355981 6.710117 16 C 4.722613 6.413071 1.300666 8.886851 5.981879 17 C 6.062974 8.056222 2.307917 7.753811 7.380577 18 C 5.262724 7.371937 1.381134 6.861521 6.567218 19 C 8.257913 10.411279 6.490062 1.157518 9.128541 20 C 5.646132 7.875314 2.466388 5.387253 6.872046 21 C 6.556743 8.807311 3.730866 4.830888 7.746900 22 C 7.279013 9.533130 4.876362 3.507831 8.363866 23 C 7.197591 9.411566 5.083731 2.596176 8.185858 24 C 6.375800 8.542295 4.250996 3.510536 7.358295 25 C 5.544810 7.731809 2.869673 4.834194 6.657068 26 C 3.988895 4.265096 4.440781 11.390517 4.584010 27 C 4.333688 4.299250 5.228581 11.614017 4.653605 28 C 5.404176 4.840021 6.577388 12.945491 5.479052 29 C 6.098800 5.321207 7.231382 14.002403 6.168822 30 C 5.859209 5.289538 6.687665 13.825570 6.115625 31 C 4.871774 4.781386 5.350088 12.581145 5.372564 32 H 2.098721 2.151035 6.354850 9.693590 1.080432 33 H 3.230820 2.148826 6.125848 12.279280 3.148068 34 H 3.145724 4.894209 2.016431 8.195079 4.254631 35 H 5.106455 6.114420 3.321549 10.946517 6.145304 36 H 6.938809 8.956995 3.349986 7.703597 8.245721 37 H 6.922193 9.127476 4.066647 5.637191 8.139902 38 H 8.110580 10.349033 5.836238 3.483979 9.167616 39 H 6.634337 8.688170 4.894494 3.489082 7.492635 40 H 5.128689 7.204192 2.519701 5.651248 6.210575 41 H 4.121986 4.353685 4.999507 10.842395 4.442590 42 H 7.036561 6.029479 8.306981 15.014307 6.979279 43 H 6.656187 5.978990 7.432210 14.713277 6.893955 44 H 3.259953 3.978599 4.038750 10.910565 4.128324 45 H 2.506883 4.192597 2.724888 9.139365 3.744307 46 H 5.565108 6.844485 2.972861 9.620356 6.558388 47 H 6.612049 7.847647 3.467788 10.532204 7.686550 48 H 6.028861 6.828330 4.173131 11.315536 6.889999 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332641 1.550278 0.000000 14 C 4.757849 2.549511 1.560284 0.000000 15 C 5.823325 3.914570 2.549921 1.534528 0.000000 16 C 5.431434 2.956390 2.519684 1.506435 2.483363 17 C 7.213070 4.762413 4.813718 3.913962 4.678817 18 C 6.666178 4.352929 4.273115 3.670949 4.347268 19 C 10.383257 8.933402 8.947522 8.927209 9.260079 20 C 7.384663 5.330341 5.292962 4.938430 5.479212 21 C 8.370985 6.359981 6.527509 6.144264 6.769320 22 C 9.253976 7.440803 7.598709 7.344158 7.883443 23 C 9.254758 7.635160 7.637337 7.540664 7.923034 24 C 8.372359 6.804363 6.617728 6.603148 6.862510 25 C 7.391597 5.607084 5.360127 5.240021 5.551729 26 C 3.205169 2.505046 1.524031 2.531404 3.009773 27 C 3.568176 3.563116 2.535887 3.625761 3.681617 28 C 4.203043 4.693193 3.806573 4.771999 4.693536 29 C 4.523698 5.048762 4.346820 5.122782 5.147423 30 C 4.237503 4.365210 3.842853 4.415302 4.688992 31 C 3.584156 3.090220 2.554047 3.111837 3.649192 32 H 3.129568 4.454426 5.178359 6.606808 7.553488 33 H 1.081597 2.861584 3.525870 4.817422 5.837192 34 H 4.281830 2.622211 1.931532 2.536926 3.106742 35 H 4.895390 2.768310 2.165949 1.093334 2.160867 36 H 8.138457 5.720359 5.872013 4.950008 5.679402 37 H 8.606596 6.502829 6.806548 6.303108 7.046358 38 H 10.092286 8.299525 8.558211 8.276057 8.865655 39 H 8.626578 7.271501 6.969349 7.084831 7.205666 40 H 6.838674 5.127658 4.648721 4.614752 4.772563 41 H 3.859471 3.810865 2.736482 3.877217 3.825186 42 H 5.346916 6.093336 5.429671 6.175239 6.117886 43 H 4.902188 5.042143 4.687621 5.084947 5.405943 44 H 2.748661 1.091605 2.187454 2.818661 4.240885 45 H 3.314489 1.091668 2.179275 2.761068 4.184079 46 H 5.981088 4.192754 2.765394 2.163005 1.091741 47 H 6.787354 4.713555 3.502546 2.171211 1.092239 48 H 5.787576 4.240500 2.809421 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610188 5.704016 0.000000 20 C 3.595351 2.535447 1.474387 4.229740 0.000000 21 C 4.715817 3.026317 2.502250 3.721979 1.400483 22 C 5.972772 4.403666 3.774441 2.455360 2.420821 23 C 6.316136 5.196861 4.265375 1.438659 2.791083 24 C 5.538798 4.937613 3.764482 2.456426 2.420365 25 C 4.154520 3.757123 2.486618 3.724069 1.399826 26 C 3.861388 6.237270 5.764049 10.336346 6.786023 27 C 4.890336 7.259065 6.597023 10.623135 7.434017 28 C 6.140720 8.543342 7.946923 11.972650 8.815743 29 C 6.575367 8.973370 8.566075 12.990128 9.583934 30 C 5.852804 8.173544 7.947322 12.764370 9.096514 31 C 4.503733 6.807730 6.584546 11.501013 7.754050 32 H 6.771829 7.995994 7.091431 8.940656 7.186790 33 H 5.693867 7.604679 7.196161 11.288427 8.065635 34 H 2.522480 4.278921 3.262421 7.142188 3.856182 35 H 2.120273 4.255641 4.327228 9.806259 5.702958 36 H 3.489926 1.079692 2.208382 6.599952 2.934399 37 H 4.817354 2.737934 2.724185 4.589582 2.159709 38 H 6.862700 5.071778 4.650708 2.671082 3.405947 39 H 6.184733 5.877932 4.636271 2.673106 3.405342 40 H 3.772839 4.023318 2.683259 4.600322 2.149140 41 H 4.929959 7.191078 6.352621 9.895158 7.004760 42 H 7.641059 10.040349 9.644633 14.016551 10.657952 43 H 6.484418 8.709546 8.627261 13.634104 9.850249 44 H 3.351609 5.078102 4.946088 9.820979 6.065573 45 H 2.564224 3.917456 3.498398 8.054292 4.423327 46 H 2.756050 4.794582 4.179198 8.561123 5.074726 47 H 2.696661 4.495621 4.398071 9.428304 5.583286 48 H 3.437405 5.712069 5.401932 10.235702 6.524960 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043160 9.094180 9.062680 7.972180 6.755461 27 C 8.751701 9.673142 9.446128 8.242710 7.147610 28 C 10.133498 11.059481 10.815942 9.594848 8.519480 29 C 10.860033 11.885007 11.770822 10.608553 9.453292 30 C 10.304269 11.426025 11.472663 10.406421 9.166399 31 C 8.939909 10.082317 10.183426 9.165268 7.896524 32 H 7.977235 8.427321 8.140694 7.360326 6.849362 33 H 9.076980 10.046652 10.108085 9.211301 8.148991 34 H 5.175497 6.058434 5.889979 4.774803 3.598506 35 H 6.796182 8.068377 8.396179 7.547221 6.170880 36 H 2.926056 4.245386 5.259624 5.274993 4.279018 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406840 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083824 41 H 8.344021 9.150901 8.790035 7.531579 6.537535 42 H 11.939713 12.955281 12.815456 11.634110 10.498754 43 H 11.007170 12.180930 12.313809 11.297214 10.025324 44 H 7.008905 8.169823 8.492941 7.736992 6.502718 45 H 5.355577 6.449333 6.740519 6.029431 4.845737 46 H 6.432146 7.417517 7.287130 6.130116 4.898574 47 H 6.784383 7.936857 8.077430 7.109347 5.797406 48 H 7.829525 8.930547 8.921495 7.809976 6.527737 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555777 5.486438 6.282392 7.062430 7.116610 33 H 3.026015 3.484115 3.852056 3.854833 3.435922 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739867 4.020299 4.968309 5.018290 4.062170 36 H 7.288109 8.332775 9.610359 10.006594 9.160150 37 H 8.325695 9.172530 10.535560 11.145374 10.466049 38 H 10.066706 10.690398 12.076595 12.870368 12.364803 39 H 8.213283 8.302462 9.607622 10.716238 10.653847 40 H 5.948222 6.225156 7.577983 8.564199 8.370345 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734892 3.973915 4.898676 4.949037 4.018684 45 H 3.456499 4.470857 5.686997 6.109057 5.412055 46 H 3.350393 3.701922 4.812322 5.528506 5.299695 47 H 4.010669 4.736863 5.666158 6.000054 5.444444 48 H 2.669737 3.181409 3.947207 4.292494 3.923311 31 32 33 34 35 31 C 0.000000 32 H 6.411550 0.000000 33 H 2.987878 4.162497 0.000000 34 H 4.436404 4.880999 4.865391 0.000000 35 H 2.792150 7.124607 4.746487 3.537610 0.000000 36 H 7.798887 8.815347 8.533837 5.318132 5.198802 37 H 9.084041 8.440373 9.244460 5.702671 6.800869 38 H 11.008024 9.191765 10.887713 7.081054 8.937799 39 H 9.484283 7.399866 9.493953 5.053160 8.091925 40 H 7.156018 6.464194 7.559704 2.810598 5.629117 41 H 3.371464 5.128759 4.055764 3.180201 4.515093 42 H 3.388367 7.825374 4.616164 6.935453 6.025884 43 H 2.133800 7.914561 3.969334 6.558044 4.529360 44 H 2.787700 5.163008 2.714193 3.617899 2.592941 45 H 4.094693 4.590169 3.807011 2.510077 3.091207 46 H 4.293674 7.291123 6.156103 2.657919 3.062330 47 H 4.447388 8.528201 6.766040 3.934001 2.517890 48 H 3.119809 7.773041 5.643912 3.751438 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309968 0.000000 38 H 4.712102 2.466653 0.000000 39 H 6.289122 4.958116 4.298251 0.000000 40 H 4.746976 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877817 10.191176 7.486500 5.567700 42 H 11.068916 12.228510 13.944776 11.703265 9.590512 43 H 9.643813 11.082710 13.086135 11.599316 9.274020 44 H 5.966002 7.004324 8.971541 8.267250 6.075408 45 H 4.824984 5.459905 7.269913 6.604383 4.538210 46 H 5.807194 6.867859 8.445888 6.358145 4.011361 47 H 5.388590 6.974391 8.872171 7.525485 5.128711 48 H 6.710522 8.108411 9.923103 8.076577 5.683629 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466632 5.945760 4.491572 0.000000 45 H 4.550929 7.164020 6.059297 1.779292 0.000000 46 H 3.530802 6.493091 6.136202 4.755739 4.369451 47 H 4.902380 6.922403 6.029075 4.927150 4.844573 48 H 3.520064 5.196624 4.635336 4.446884 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367497 0.0722978 0.0649763 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216993772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000003 0.000015 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000042 -0.000020 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2725. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1107 588. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2725. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3113 1521. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000016 -0.000004177 -0.000002028 2 9 -0.000001191 -0.000001799 -0.000000493 3 9 0.000001958 0.000004332 0.000001518 4 8 0.000000787 0.000001385 0.000000371 5 7 -0.000002975 0.000000981 0.000001594 6 7 -0.000002948 0.000002043 0.000001835 7 7 -0.000003886 0.000003258 0.000003035 8 7 0.000000845 -0.000001335 -0.000000714 9 7 0.000001200 0.000001632 0.000000384 10 6 -0.000003809 0.000003197 0.000002566 11 6 -0.000003447 0.000001759 0.000001970 12 6 -0.000001976 -0.000000366 0.000000452 13 6 -0.000000006 0.000000033 0.000000038 14 6 0.000000968 -0.000001465 -0.000001096 15 6 0.000002963 -0.000001167 -0.000001428 16 6 0.000000596 -0.000002270 -0.000001274 17 6 0.000000004 -0.000004104 -0.000001967 18 6 0.000000415 -0.000002173 -0.000001336 19 6 0.000001334 0.000000692 0.000000331 20 6 0.000000562 -0.000001470 -0.000000827 21 6 -0.000000180 -0.000002211 -0.000001129 22 6 -0.000000238 -0.000001442 -0.000000685 23 6 0.000000823 0.000000193 -0.000000272 24 6 0.000001730 0.000001010 -0.000000286 25 6 0.000001377 0.000000152 -0.000000404 26 6 0.000000275 0.000000616 0.000000245 27 6 0.000001036 0.000002252 0.000000767 28 6 0.000001163 0.000002813 0.000001056 29 6 0.000000642 0.000001849 0.000000721 30 6 -0.000000227 0.000000313 0.000000175 31 6 -0.000000380 -0.000000295 -0.000000041 32 1 -0.000004115 0.000004196 0.000003311 33 1 -0.000003594 0.000001380 0.000001650 34 1 0.000000590 0.000000775 0.000000224 35 1 0.000000226 -0.000002537 -0.000001391 36 1 -0.000000260 -0.000004914 -0.000002386 37 1 -0.000000889 -0.000003513 -0.000001432 38 1 -0.000000583 -0.000002139 -0.000000811 39 1 0.000002416 0.000002195 0.000000355 40 1 0.000002096 0.000000811 -0.000000245 41 1 0.000001489 0.000003033 0.000001007 42 1 0.000000727 0.000002369 0.000000926 43 1 -0.000000728 -0.000000513 -0.000000038 44 1 -0.000002685 -0.000001285 0.000000171 45 1 -0.000002161 -0.000000837 0.000000273 46 1 0.000003461 -0.000000210 -0.000001156 47 1 0.000003490 -0.000002285 -0.000002203 48 1 0.000003121 -0.000000765 -0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004914 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000535 RMS 0.000000113 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= -5.96D-11 DEPred=-2.57D-11 R= 2.32D+00 Trust test= 2.32D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.56508247D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616926D-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 3.28077 0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 -0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06283 R20 2.06295 0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 -0.00000 0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 0.00000 0.00000 2.71867 R33 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 -0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 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-0.00061 -0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13848 -0.00000 0.00000 0.00000 0.00000 3.13848 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.711110D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963365 7.933943 6.651618 2 9 0 -2.033472 10.791913 2.892960 3 9 0 2.330411 9.570806 -0.073290 4 8 0 1.107537 8.410818 4.416114 5 7 0 1.140008 11.152607 5.064390 6 7 0 2.168772 10.875885 5.890104 7 7 0 2.738550 12.508521 4.434594 8 7 0 -0.478881 7.355825 6.488333 9 7 0 3.707019 4.241738 12.056741 10 6 0 3.100312 11.713490 5.476447 11 6 0 1.500093 12.121386 4.200888 12 6 0 -0.086683 10.387071 5.130335 13 6 0 -0.047047 9.169782 4.171169 14 6 0 -1.327776 8.298340 4.357737 15 6 0 -1.293630 7.068928 3.440046 16 6 0 -1.457890 7.852540 5.790803 17 6 0 -2.195289 7.250082 8.027569 18 6 0 -0.874482 7.014104 7.766715 19 6 0 2.936087 4.714042 11.333939 20 6 0 0.108858 6.431826 8.698279 21 6 0 -0.140734 6.388266 10.075653 22 6 0 0.780863 5.823533 10.942999 23 6 0 1.975862 5.299586 10.436808 24 6 0 2.241306 5.347038 9.064440 25 6 0 1.310583 5.910831 8.204382 26 6 0 0.048635 9.668732 2.734310 27 6 0 1.163727 9.371488 1.952145 28 6 0 1.248223 9.869670 0.660836 29 6 0 0.260966 10.664955 0.101226 30 6 0 -0.856146 10.968337 0.872976 31 6 0 -0.940067 10.468439 2.161403 32 1 0 4.072615 11.757325 5.945531 33 1 0 0.833776 12.504638 3.439973 34 1 0 1.010899 8.011547 5.298134 35 1 0 -2.196967 8.913826 4.110626 36 1 0 -2.752117 7.042018 8.928893 37 1 0 -1.053424 6.815225 10.477731 38 1 0 0.587702 5.792779 12.009292 39 1 0 3.170547 4.941149 8.680837 40 1 0 1.505632 5.946060 7.138836 41 1 0 1.961087 8.762088 2.357465 42 1 0 0.371473 11.034084 -0.911208 43 1 0 -1.661406 11.585898 0.492852 44 1 0 -0.929898 11.037468 4.890392 45 1 0 -0.180532 10.044655 6.162654 46 1 0 -0.400386 6.477149 3.649356 47 1 0 -2.176700 6.447466 3.604242 48 1 0 -1.274013 7.375112 2.391686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812505 0.000000 3 F 8.713654 5.416015 0.000000 4 O 4.668739 4.225583 4.795387 0.000000 5 N 5.451308 3.862148 5.505897 2.817574 0.000000 6 N 5.964374 5.162246 6.106670 3.061932 1.347863 7 N 7.638966 5.300526 5.396088 4.410411 2.188717 8 N 2.556079 5.210582 7.473497 2.814929 4.366231 9 N 9.345680 12.642504 13.320348 9.083926 10.160838 10 C 7.241145 5.820606 5.998618 4.000388 2.080186 11 C 6.592664 3.995529 5.046135 3.737478 1.346785 12 C 4.075222 2.993281 5.795373 2.416992 1.447469 13 C 4.023038 2.865487 4.881450 1.403242 2.477608 14 C 2.840744 2.976824 5.885193 2.438608 3.838770 15 C 3.721620 3.835008 5.633525 2.918729 5.023696 16 C 1.736112 4.167578 7.189662 2.963589 4.262299 17 C 1.717803 6.239789 9.565125 5.029768 5.927423 18 C 2.540271 6.274439 8.847244 4.135908 5.337409 19 C 8.191179 11.527670 12.412891 8.053947 9.164512 20 C 3.985440 7.569787 9.577521 4.821899 6.046007 21 C 4.698976 8.635141 10.919531 6.138345 7.032212 22 C 6.073633 9.869571 11.738900 7.028584 7.942674 23 C 6.757474 10.156281 11.350382 6.832460 7.988703 24 C 6.293042 9.274026 10.067088 5.681471 7.135677 25 C 4.977016 7.951030 9.107981 4.543362 6.112681 26 C 5.237074 2.371049 3.619214 2.352039 2.970228 27 C 6.417513 3.622820 2.345904 2.645220 3.585947 28 C 7.574562 4.074608 1.341414 4.031148 4.587911 29 C 7.795022 3.615845 2.347386 4.941262 5.063942 30 C 6.858617 2.344687 3.605920 4.790697 4.646131 31 C 5.538902 1.354749 4.061480 3.675624 3.636225 32 H 8.038770 6.894527 6.636440 4.725454 3.121262 33 H 6.754569 3.384340 4.815631 4.217483 2.135532 34 H 4.199132 4.773206 5.746703 0.972994 3.152391 35 H 2.829165 2.244249 6.199511 3.356499 4.130037 36 H 2.454819 7.142175 10.642657 6.093908 6.854193 37 H 4.420242 8.619936 11.417863 6.630149 7.275183 38 H 6.774905 10.722379 12.778862 8.048647 8.790021 39 H 7.120352 9.737185 9.938525 5.872178 7.468868 40 H 4.915383 7.350851 8.113803 3.694148 5.616506 41 H 6.586031 4.512588 2.588241 2.256097 3.703538 42 H 8.827704 4.507116 2.584710 5.983617 6.025982 43 H 7.277518 2.555261 4.507296 5.756749 5.379091 44 H 4.107161 2.295192 6.117095 3.357882 2.080396 45 H 3.526804 3.831799 6.739166 2.716422 2.043910 46 H 4.207693 4.675071 5.557523 2.569206 5.122015 47 H 3.480654 4.404617 6.602540 3.911533 5.938934 48 H 4.616624 3.535899 4.887643 3.292837 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445084 6.412487 0.000000 9 N 9.187247 11.286043 7.630626 0.000000 10 C 1.319265 1.359560 5.729205 9.974740 0.000000 11 C 2.202693 1.318434 5.644406 11.343448 2.086656 12 C 2.429664 3.600910 3.344612 10.006617 3.469311 13 C 3.282588 4.356160 2.974251 10.028004 4.252067 14 C 4.606272 5.853763 2.479597 10.053848 5.702870 15 C 5.699468 6.843741 3.168309 10.356009 6.710113 16 C 4.722621 6.413078 1.300666 8.886853 5.981886 17 C 6.063022 8.056266 2.307917 7.753811 7.380625 18 C 5.262738 7.371950 1.381134 6.861522 6.567232 19 C 8.257870 10.411239 6.490063 1.157518 9.128497 20 C 5.646128 7.875311 2.466389 5.387254 6.872043 21 C 6.556780 8.807346 3.730868 4.830889 7.746941 22 C 7.279032 9.533150 4.876364 3.507832 8.363889 23 C 7.197558 9.411536 5.083732 2.596176 8.185825 24 C 6.375721 8.542223 4.250996 3.510537 7.358213 25 C 5.544739 7.731747 2.869672 4.834195 6.656998 26 C 3.988890 4.265093 4.440778 11.390512 4.584003 27 C 4.333688 4.299256 5.228582 11.614023 4.653605 28 C 5.404177 4.840027 6.577388 12.945499 5.479052 29 C 6.098797 5.321206 7.231380 14.002404 6.168817 30 C 5.859202 5.289531 6.687661 13.825563 6.115616 31 C 4.871766 4.781377 5.350083 12.581134 5.372554 32 H 2.098720 2.151035 6.354838 9.693534 1.080432 33 H 3.230820 2.148826 6.125835 12.279240 3.148068 34 H 3.145717 4.894207 2.016430 8.195077 4.254624 35 H 5.106456 6.114419 3.321547 10.946515 6.145303 36 H 6.938870 8.957053 3.349986 7.703598 8.245784 37 H 6.922271 9.127551 4.066650 5.637191 8.139986 38 H 8.110624 10.349077 5.836240 3.483979 9.167666 39 H 6.634217 8.688056 4.894493 3.489084 7.492507 40 H 5.128573 7.204090 2.519699 5.651248 6.210459 41 H 4.121991 4.353698 4.999509 10.842407 4.442596 42 H 7.036559 6.029480 8.306979 15.014311 6.979276 43 H 6.656179 5.978978 7.432205 14.713266 6.893944 44 H 3.259953 3.978601 4.038729 10.910523 4.128325 45 H 2.506882 4.192597 2.724864 9.139319 3.744307 46 H 5.565106 6.844485 2.972881 9.620393 6.558385 47 H 6.612048 7.847646 3.467807 10.532242 7.686548 48 H 6.028857 6.828326 4.173144 11.315565 6.889993 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332641 1.550279 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823324 3.914571 2.549921 1.534528 0.000000 16 C 5.431440 2.956395 2.519686 1.506435 2.483362 17 C 7.213109 4.762444 4.813732 3.913961 4.678800 18 C 6.666187 4.352933 4.273119 3.670950 4.347270 19 C 10.383220 8.933370 8.947513 8.927213 9.260105 20 C 7.384657 5.330331 5.292961 4.938432 5.479224 21 C 8.371012 6.359994 6.527522 6.144268 6.769324 22 C 9.253989 7.440805 7.598717 7.344162 7.883453 23 C 9.254729 7.635132 7.637330 7.540667 7.923056 24 C 8.372295 6.804310 6.617706 6.603150 6.862542 25 C 7.391541 5.607035 5.360106 5.240022 5.551758 26 C 3.205167 2.505047 1.524031 2.531402 3.009771 27 C 3.568183 3.563121 2.535888 3.625756 3.681608 28 C 4.203050 4.693198 3.806574 4.771994 4.693526 29 C 4.523699 5.048764 4.346820 5.122777 5.147417 30 C 4.237497 4.365209 3.842853 4.415300 4.688991 31 C 3.584148 3.090218 2.554047 3.111837 3.649193 32 H 3.129567 4.454425 5.178355 6.606807 7.553484 33 H 1.081597 2.861584 3.525871 4.817420 5.837191 34 H 4.281827 2.622205 1.931530 2.536928 3.106747 35 H 4.895390 2.768312 2.165949 1.093334 2.160867 36 H 8.138507 5.720398 5.872029 4.950007 5.679379 37 H 8.606658 6.502869 6.806575 6.303113 7.046352 38 H 10.092319 8.299540 8.558226 8.276062 8.865661 39 H 8.626481 7.271429 6.969315 7.084832 7.205707 40 H 6.838584 5.127584 4.648682 4.614753 4.772604 41 H 3.859483 3.810872 2.736483 3.877212 3.825174 42 H 5.346918 6.093339 5.429672 6.175234 6.117879 43 H 4.902178 5.042141 4.687621 5.084946 5.405944 44 H 2.748664 1.091605 2.187456 2.818661 4.240886 45 H 3.314489 1.091668 2.179274 2.761070 4.184081 46 H 5.981088 4.192755 2.765394 2.163005 1.091741 47 H 6.787353 4.713556 3.502546 2.171211 1.092239 48 H 5.787573 4.240501 2.809421 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738447 6.610189 5.704017 0.000000 20 C 3.595351 2.535447 1.474387 4.229741 0.000000 21 C 4.715818 3.026313 2.502250 3.721980 1.400483 22 C 5.972773 4.403664 3.774441 2.455360 2.420822 23 C 6.316137 5.196861 4.265375 1.438659 2.791084 24 C 5.538798 4.937615 3.764483 2.456427 2.420365 25 C 4.154521 3.757126 2.486619 3.724069 1.399826 26 C 3.861389 6.237279 5.764052 10.336342 6.786024 27 C 4.890335 7.259072 6.597028 10.623141 7.434023 28 C 6.140719 8.543347 7.946927 11.972657 8.815749 29 C 6.575365 8.973374 8.566077 12.990130 9.583937 30 C 5.852803 8.173550 7.947322 12.764364 9.096513 31 C 4.503733 6.807739 6.584547 11.501003 7.754047 32 H 6.771837 7.996045 7.091447 8.940609 7.186789 33 H 5.693869 7.604711 7.196166 11.288393 8.065627 34 H 2.522484 4.278934 3.262429 7.142186 3.856187 35 H 2.120273 4.255642 4.327227 9.806257 5.702957 36 H 3.489926 1.079692 2.208382 6.599953 2.934399 37 H 4.817355 2.737928 2.724185 4.589582 2.159709 38 H 6.862702 5.071774 4.650708 2.671083 3.405948 39 H 6.184733 5.877935 4.636272 2.673107 3.405343 40 H 3.772840 4.023323 2.683261 4.600322 2.149141 41 H 4.929958 7.191085 6.352628 9.895170 7.004770 42 H 7.641056 10.040352 9.644635 14.016555 10.657954 43 H 6.484417 8.709551 8.627261 13.634094 9.850245 44 H 3.351609 5.078128 4.946085 9.820940 6.065556 45 H 2.564231 3.917498 3.498402 8.054250 4.423311 46 H 2.756049 4.794564 4.179202 8.561157 5.074742 47 H 2.696659 4.495593 4.398071 9.428339 5.583300 48 H 3.437404 5.712054 5.401934 10.235728 6.524971 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789412 2.426711 1.398609 0.000000 25 C 2.415765 2.790743 2.408306 1.387013 0.000000 26 C 8.043174 9.094191 9.062677 7.972164 6.755445 27 C 8.751721 9.673161 9.446134 8.242701 7.147600 28 C 10.133517 11.059500 10.815949 9.594841 8.519471 29 C 10.860047 11.885020 11.770824 10.608543 9.453281 30 C 10.304277 11.426031 11.472658 10.406406 9.166384 31 C 8.939916 10.082321 10.183418 9.165250 7.896507 32 H 7.977282 8.427350 8.140660 7.360236 6.849287 33 H 9.077000 10.046660 10.108058 9.211244 8.148941 34 H 5.175518 6.058450 5.889978 4.774784 3.598485 35 H 6.796182 8.068377 8.396178 7.547219 6.170878 36 H 2.926050 4.245382 5.259625 5.274997 4.279022 37 H 1.084880 2.136478 3.387537 3.874043 3.402143 38 H 2.150392 1.084084 2.154746 3.406647 3.874769 39 H 3.873530 3.406842 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146623 1.083823 41 H 8.344046 9.150925 8.790046 7.531574 6.537527 42 H 11.939728 12.955295 12.815459 11.634101 10.498745 43 H 11.007175 12.180932 12.313801 11.297197 10.025308 44 H 7.008908 8.169816 8.492906 7.736938 6.502669 45 H 5.355588 6.449330 6.740482 6.029367 4.845677 46 H 6.432154 7.417533 7.287160 6.130156 4.898611 47 H 6.784381 7.936865 8.077459 7.109393 5.797449 48 H 7.829530 8.930559 8.921518 7.810006 6.527764 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555770 5.486436 6.282390 7.062424 7.116600 33 H 3.026015 3.484126 3.852068 3.854838 3.435917 34 H 3.200846 3.615030 5.001348 5.883097 5.640079 35 H 2.739865 4.020294 4.968303 5.018284 4.062166 36 H 7.288121 8.332784 9.610365 10.006600 9.160158 37 H 8.325720 9.172560 10.535590 11.145398 10.466068 38 H 10.066723 10.690425 12.076622 12.870388 12.364815 39 H 8.213256 8.302441 9.607605 10.716219 10.653823 40 H 5.948192 6.225129 7.577960 8.564177 8.370321 41 H 2.149765 1.082329 2.147898 3.406160 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734896 3.973922 4.898684 4.949043 4.018687 45 H 3.456498 4.470858 5.687000 6.109059 5.412055 46 H 3.350393 3.701915 4.812314 5.528502 5.299696 47 H 4.010667 4.736853 5.666147 6.000045 5.444442 48 H 2.669735 3.181398 3.947194 4.292486 3.923310 31 32 33 34 35 31 C 0.000000 32 H 6.411539 0.000000 33 H 2.987870 4.162496 0.000000 34 H 4.436403 4.880992 4.865389 0.000000 35 H 2.792148 7.124607 4.746484 3.537611 0.000000 36 H 7.798898 8.815415 8.533879 5.318147 5.198803 37 H 9.084060 8.440467 9.244511 5.702704 6.800870 38 H 11.008034 9.191825 10.887738 7.081078 8.937799 39 H 9.484256 7.399722 9.493868 5.053128 8.091922 40 H 7.155990 6.464069 7.559625 2.810548 5.629115 41 H 3.371464 5.128764 4.055779 3.180205 4.515088 42 H 3.388367 7.825369 4.616171 6.935455 6.025877 43 H 2.133801 7.914549 3.969324 6.558044 4.529358 44 H 2.787701 5.163008 2.714194 3.617893 2.592943 45 H 4.094691 4.590168 3.807011 2.510066 3.091213 46 H 4.293676 7.291119 6.156104 2.657926 3.062331 47 H 4.447389 8.528198 6.766038 3.934006 2.517889 48 H 3.119811 7.773033 5.643910 3.751442 2.484802 36 37 38 39 40 36 H 0.000000 37 H 2.309954 0.000000 38 H 4.712096 2.466652 0.000000 39 H 6.289128 4.958117 4.298252 0.000000 40 H 4.746983 4.295629 4.958571 2.481845 0.000000 41 H 8.267805 8.877853 10.191210 7.486481 5.567671 42 H 11.068920 12.228534 13.944797 11.703248 9.590491 43 H 9.643821 11.082724 13.086142 11.599291 9.273996 44 H 5.966037 7.004353 8.971545 8.267178 6.075339 45 H 4.825034 5.459949 7.269925 6.604298 4.538123 46 H 5.807170 6.867856 8.445899 6.358196 4.011412 47 H 5.388553 6.974370 8.872170 7.525547 5.128775 48 H 6.710501 8.108407 9.923110 8.076616 5.683666 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466640 5.945767 4.491574 0.000000 45 H 4.550931 7.164021 6.059296 1.779292 0.000000 46 H 3.530791 6.493086 6.136204 4.755740 4.369450 47 H 4.902367 6.922394 6.029076 4.927150 4.844576 48 H 3.520049 5.196615 4.635338 4.446886 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367495 0.0722980 0.0649761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215433782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000002 -0.000018 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2206. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1282 695. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2206. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2583 450. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000306 -0.000004458 -0.000002222 2 9 -0.000001176 -0.000001797 -0.000000642 3 9 0.000002089 0.000004372 0.000001440 4 8 0.000000738 0.000001061 0.000000399 5 7 -0.000003140 0.000001281 0.000001161 6 7 -0.000002820 0.000002077 0.000001787 7 7 -0.000003937 0.000002729 0.000002781 8 7 0.000000648 -0.000001405 -0.000001076 9 7 0.000001078 0.000001627 0.000000245 10 6 -0.000003471 0.000003525 0.000003044 11 6 -0.000004062 0.000001730 0.000002341 12 6 -0.000001820 -0.000000720 0.000000318 13 6 -0.000000451 0.000000562 0.000000067 14 6 0.000001252 -0.000001479 -0.000000921 15 6 0.000002881 -0.000001106 -0.000001282 16 6 0.000000315 -0.000002271 -0.000001335 17 6 -0.000000096 -0.000003713 -0.000001828 18 6 0.000000444 -0.000002389 -0.000001143 19 6 0.000001017 0.000000955 0.000000093 20 6 0.000000684 -0.000001465 -0.000000853 21 6 -0.000000074 -0.000002333 -0.000001178 22 6 0.000000453 -0.000001616 -0.000000951 23 6 0.000000860 0.000000133 -0.000000193 24 6 0.000001431 0.000000923 0.000000358 25 6 0.000001483 0.000000157 -0.000000277 26 6 0.000000227 0.000000569 0.000000153 27 6 0.000001160 0.000002127 0.000000804 28 6 0.000000865 0.000002860 0.000001221 29 6 0.000000747 0.000001908 0.000000565 30 6 -0.000000173 0.000000166 0.000000365 31 6 -0.000000494 -0.000000252 -0.000000039 32 1 -0.000003997 0.000004251 0.000003359 33 1 -0.000003422 0.000001361 0.000001683 34 1 0.000000714 0.000000903 0.000000123 35 1 0.000000329 -0.000002481 -0.000001380 36 1 -0.000000240 -0.000004855 -0.000002288 37 1 -0.000000936 -0.000003384 -0.000001415 38 1 -0.000000545 -0.000002068 -0.000000903 39 1 0.000002271 0.000002164 0.000000373 40 1 0.000002013 0.000000773 -0.000000335 41 1 0.000001532 0.000003082 0.000001041 42 1 0.000000724 0.000002346 0.000000992 43 1 -0.000000736 -0.000000552 -0.000000032 44 1 -0.000002611 -0.000001223 0.000000043 45 1 -0.000002166 -0.000000785 0.000000362 46 1 0.000003466 -0.000000181 -0.000001213 47 1 0.000003474 -0.000002317 -0.000002209 48 1 0.000003167 -0.000000792 -0.000001399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004855 RMS 0.000001856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000500 RMS 0.000000107 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= 1.46D-11 DEPred=-4.71D-11 R=-3.09D-01 Trust test=-3.09D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.42163934D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616932D-03 Quartic linear search produced a step of -0.65527. Iteration 1 RMS(Cart)= 0.00003622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 -0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06283 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 -0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 -0.00000 0.00000 2.04032 R31 2.78619 0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 -0.00000 0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 -0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 -0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 -0.00000 -0.00000 1.91388 A4 2.10639 0.00000 0.00000 -0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 0.00000 0.00000 1.78654 A8 1.95550 0.00000 -0.00000 -0.00000 -0.00000 1.95550 A9 2.00829 -0.00000 -0.00000 -0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 -0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 -0.00000 -0.00000 0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94488 0.00000 0.00000 -0.00000 0.00000 1.94489 A16 1.90658 -0.00000 -0.00000 0.00000 -0.00000 1.90657 A17 1.85650 -0.00000 -0.00000 -0.00000 -0.00000 1.85650 A18 1.93007 -0.00000 -0.00000 0.00000 -0.00000 1.93007 A19 1.91875 0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 0.00000 -0.00000 0.00000 0.00000 1.90534 A21 1.91530 0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 -0.00000 -0.00000 -0.00000 1.93096 A23 1.86501 -0.00000 -0.00000 0.00000 -0.00000 1.86501 A24 1.92153 -0.00000 -0.00000 0.00000 0.00000 1.92153 A25 1.90483 0.00000 -0.00000 0.00000 0.00000 1.90483 A26 1.92529 0.00000 0.00000 -0.00000 0.00000 1.92529 A27 1.93659 0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 -0.00000 -0.00000 -0.00000 -0.00000 1.92829 A29 1.88716 -0.00000 -0.00000 0.00000 0.00000 1.88716 A30 1.91106 -0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 0.00000 1.91085 A32 1.88908 0.00000 0.00000 0.00000 0.00000 1.88908 A33 1.91540 -0.00000 0.00000 0.00000 0.00000 1.91540 A34 1.92619 0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 0.00000 0.00000 -0.00000 0.00000 1.92814 A36 1.90103 -0.00000 0.00000 -0.00000 -0.00000 1.90103 A37 1.89784 -0.00000 -0.00000 -0.00000 -0.00000 1.89784 A38 1.89472 -0.00000 0.00000 0.00000 0.00000 1.89472 A39 1.98745 -0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 0.00000 0.00000 0.00000 0.00000 2.13259 A41 2.16298 -0.00000 -0.00000 -0.00000 -0.00000 2.16297 A42 1.92616 -0.00000 -0.00000 -0.00000 -0.00000 1.92616 A43 2.11156 0.00000 0.00000 -0.00000 0.00000 2.11156 A44 2.24517 0.00000 -0.00000 0.00000 0.00000 2.24517 A45 1.99403 -0.00000 0.00000 -0.00000 0.00000 1.99403 A46 2.08461 -0.00000 -0.00000 -0.00000 -0.00000 2.08461 A47 2.20444 0.00000 0.00000 0.00000 0.00000 2.20444 A48 2.11160 0.00000 0.00000 0.00000 0.00000 2.11160 A49 2.09050 -0.00000 -0.00000 -0.00000 -0.00000 2.09050 A50 2.08108 -0.00000 0.00000 -0.00000 0.00000 2.08108 A51 2.10563 -0.00000 -0.00000 0.00000 -0.00000 2.10562 A52 2.09693 -0.00000 -0.00000 0.00000 -0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 0.00000 2.08045 A54 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A55 2.10443 -0.00000 -0.00000 0.00000 -0.00000 2.10443 A56 2.09123 -0.00000 -0.00000 -0.00000 -0.00000 2.09123 A57 2.09061 0.00000 0.00000 0.00000 0.00000 2.09061 A58 2.09327 0.00000 -0.00000 0.00000 -0.00000 2.09327 A59 2.09930 -0.00000 -0.00000 -0.00000 -0.00000 2.09930 A60 2.08849 0.00000 0.00000 0.00000 0.00000 2.08849 A61 2.09112 -0.00000 -0.00000 -0.00000 -0.00000 2.09112 A62 2.10357 -0.00000 -0.00000 0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 -0.00000 0.00000 -0.00000 2.10432 A64 2.08205 -0.00000 -0.00000 -0.00000 -0.00000 2.08205 A65 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 A66 2.10525 -0.00000 -0.00000 0.00000 -0.00000 2.10525 A67 2.12996 0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 0.00000 0.00000 0.00000 0.00000 2.04744 A69 2.08818 -0.00000 -0.00000 -0.00000 -0.00000 2.08818 A70 2.09347 0.00000 0.00000 0.00000 0.00000 2.09347 A71 2.10149 0.00000 0.00000 -0.00000 0.00000 2.10149 A72 2.07004 -0.00000 -0.00000 -0.00000 -0.00000 2.07004 A73 2.07329 -0.00000 -0.00000 -0.00000 -0.00000 2.07329 A74 2.13985 0.00000 0.00000 0.00000 0.00000 2.13985 A75 2.06370 -0.00000 -0.00000 -0.00000 -0.00000 2.06370 A76 2.09474 0.00000 0.00000 0.00000 0.00000 2.09474 A77 2.12474 0.00000 0.00000 -0.00000 0.00000 2.12474 A78 2.07846 0.00000 0.00000 0.00000 0.00000 2.07846 A79 2.12511 -0.00000 -0.00000 -0.00000 -0.00000 2.12511 A80 2.07961 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A81 2.07971 0.00000 0.00000 -0.00000 0.00000 2.07971 A82 2.05467 -0.00000 -0.00000 0.00000 -0.00000 2.05467 A83 2.14874 -0.00000 -0.00000 -0.00000 -0.00000 2.14873 A84 3.14028 0.00000 0.00000 -0.00000 0.00000 3.14028 A85 3.14339 0.00000 0.00000 -0.00000 -0.00000 3.14339 D1 -0.00089 0.00000 0.00000 -0.00000 0.00000 -0.00089 D2 3.12149 0.00000 0.00001 0.00000 0.00001 3.12150 D3 0.00743 -0.00000 -0.00000 0.00000 -0.00000 0.00743 D4 -3.11002 -0.00000 0.00000 -0.00000 0.00000 -3.11002 D5 1.18026 -0.00000 0.00000 0.00001 0.00002 1.18028 D6 -0.94346 0.00000 0.00001 0.00001 0.00002 -0.94344 D7 -3.03980 -0.00000 0.00000 0.00001 0.00002 -3.03978 D8 0.00775 0.00000 -0.00000 0.00000 0.00000 0.00775 D9 3.08010 0.00000 0.00000 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3.13849 D100 0.00387 0.00000 -0.00000 -0.00000 -0.00000 0.00387 D101 -3.10764 0.00000 0.00000 -0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 0.00000 -0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 -0.00000 0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 -0.00000 0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 -0.00000 0.00000 -0.00000 3.10530 D107 -3.12983 0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 -0.00000 0.00000 0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 -0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 -0.00000 0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13848 -0.00000 -0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 -0.00000 0.00000 0.00000 3.14045 D119 -3.14027 0.00000 0.00000 -0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13042 -0.00000 -0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 -0.00000 0.00000 -0.00000 0.00162 D123 -0.01025 -0.00000 -0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 -0.00000 0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.567412D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963343 7.934006 6.651640 2 9 0 -2.033484 10.791891 2.892939 3 9 0 2.330431 9.570818 -0.073277 4 8 0 1.107543 8.410840 4.416125 5 7 0 1.139984 11.152629 5.064390 6 7 0 2.168743 10.875920 5.890115 7 7 0 2.738524 12.508546 4.434595 8 7 0 -0.478880 7.355811 6.488330 9 7 0 3.707004 4.241671 12.056718 10 6 0 3.100282 11.713527 5.476458 11 6 0 1.500070 12.121403 4.200883 12 6 0 -0.086702 10.387083 5.130329 13 6 0 -0.047048 9.169790 4.171169 14 6 0 -1.327767 8.298334 4.357736 15 6 0 -1.293596 7.068912 3.440060 16 6 0 -1.457883 7.852547 5.790806 17 6 0 -2.195270 7.250142 8.027590 18 6 0 -0.874474 7.014120 7.766722 19 6 0 2.936076 4.713988 11.333921 20 6 0 0.108861 6.431823 8.698280 21 6 0 -0.140711 6.388290 10.075658 22 6 0 0.780880 5.823540 10.942998 23 6 0 1.975855 5.299549 10.436796 24 6 0 2.241280 5.346974 9.064424 25 6 0 1.310563 5.910785 8.204372 26 6 0 0.048636 9.668732 2.734308 27 6 0 1.163737 9.371496 1.952151 28 6 0 1.248234 9.869673 0.660840 29 6 0 0.260972 10.664943 0.101220 30 6 0 -0.856149 10.968316 0.872961 31 6 0 -0.940072 10.468424 2.161390 32 1 0 4.072581 11.757371 5.945549 33 1 0 0.833757 12.504645 3.439959 34 1 0 1.010900 8.011559 5.298141 35 1 0 -2.196965 8.913804 4.110613 36 1 0 -2.752092 7.042108 8.928925 37 1 0 -1.053383 6.815284 10.477743 38 1 0 0.587735 5.792807 12.009294 39 1 0 3.170503 4.941052 8.680813 40 1 0 1.505596 5.945994 7.138823 41 1 0 1.961101 8.762108 2.357480 42 1 0 0.371481 11.034068 -0.911216 43 1 0 -1.661414 11.585866 0.492829 44 1 0 -0.929920 11.037473 4.890373 45 1 0 -0.180558 10.044673 6.162649 46 1 0 -0.400346 6.477147 3.649386 47 1 0 -2.176659 6.447441 3.604253 48 1 0 -1.273971 7.375085 2.391696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812481 0.000000 3 F 8.713650 5.416014 0.000000 4 O 4.668727 4.225583 4.795386 0.000000 5 N 5.451255 3.862154 5.505898 2.817571 0.000000 6 N 5.964318 5.162252 6.106675 3.061929 1.347864 7 N 7.638912 5.300535 5.396082 4.410400 2.188717 8 N 2.556078 5.210593 7.473498 2.814935 4.366251 9 N 9.345680 12.642525 13.320343 9.083932 10.160885 10 C 7.241089 5.820613 5.998619 4.000382 2.080186 11 C 6.592613 3.995538 5.046130 3.737470 1.346784 12 C 4.075173 2.993283 5.795372 2.416991 1.447469 13 C 4.023018 2.865487 4.881450 1.403242 2.477607 14 C 2.840746 2.976827 5.885194 2.438607 3.838770 15 C 3.721652 3.835016 5.633528 2.918723 5.023694 16 C 1.736111 4.167577 7.189662 2.963587 4.262292 17 C 1.717803 6.239776 9.565122 5.029759 5.927384 18 C 2.540270 6.274442 8.847242 4.135906 5.337405 19 C 8.191179 11.527689 12.412887 8.053953 9.164555 20 C 3.985440 7.569797 9.577519 4.821900 6.046022 21 C 4.698977 8.635146 10.919519 6.138335 7.032205 22 C 6.073634 9.869580 11.738889 7.028577 7.942681 23 C 6.757474 10.156299 11.350378 6.832465 7.988740 24 C 6.293041 9.274047 10.067094 5.681489 7.135738 25 C 4.977015 7.951049 9.107988 4.543381 6.112734 26 C 5.237058 2.371049 3.619214 2.352039 2.970231 27 C 6.417504 3.622820 2.345904 2.645219 3.585949 28 C 7.574554 4.074608 1.341414 4.031148 4.587913 29 C 7.795012 3.615845 2.347386 4.941262 5.063947 30 C 6.858602 2.344686 3.605920 4.790697 4.646137 31 C 5.538884 1.354749 4.061480 3.675624 3.636231 32 H 8.038713 6.894535 6.636442 4.725448 3.121263 33 H 6.754525 3.384351 4.815620 4.217475 2.135532 34 H 4.199117 4.773208 5.746701 0.972994 3.152399 35 H 2.829162 2.244252 6.199509 3.356499 4.130043 36 H 2.454820 7.142157 10.642653 6.093897 6.854143 37 H 4.420244 8.619934 11.417845 6.630130 7.275151 38 H 6.774906 10.722386 12.778845 8.048634 8.790015 39 H 7.120351 9.737212 9.938538 5.872206 7.468950 40 H 4.915380 7.350873 8.113820 3.694184 5.616582 41 H 6.586024 4.512588 2.588241 2.256096 3.703537 42 H 8.827696 4.507116 2.584710 5.983617 6.025987 43 H 7.277502 2.555261 4.507296 5.756749 5.379097 44 H 4.107112 2.295193 6.117090 3.357882 2.080395 45 H 3.526744 3.831798 6.739167 2.716424 2.043910 46 H 4.207722 4.675080 5.557531 2.569200 5.122010 47 H 3.480706 4.404624 6.602542 3.911528 5.938932 48 H 4.616654 3.535911 4.887642 3.292827 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445102 6.412502 0.000000 9 N 9.187301 11.286094 7.630625 0.000000 10 C 1.319266 1.359560 5.729220 9.974796 0.000000 11 C 2.202693 1.318435 5.644423 11.343495 2.086656 12 C 2.429665 3.600910 3.344635 10.006656 3.469312 13 C 3.282588 4.356156 2.974262 10.028018 4.252065 14 C 4.606270 5.853761 2.479594 10.053843 5.702868 15 C 5.699462 6.843735 3.168285 10.355969 6.710106 16 C 4.722612 6.413070 1.300666 8.886851 5.981877 17 C 6.062976 8.056224 2.307917 7.753812 7.380579 18 C 5.262729 7.371942 1.381134 6.861522 6.567222 19 C 8.257919 10.411285 6.490062 1.157518 9.128547 20 C 5.646140 7.875321 2.466388 5.387254 6.872054 21 C 6.556765 8.807333 3.730868 4.830889 7.746923 22 C 7.279034 9.533151 4.876363 3.507831 8.363888 23 C 7.197598 9.411573 5.083731 2.596176 8.185865 24 C 6.375793 8.542287 4.250995 3.510536 7.358286 25 C 5.544802 7.731801 2.869670 4.834195 6.657058 26 C 3.988894 4.265093 4.440784 11.390522 4.584007 27 C 4.333692 4.299251 5.228584 11.614025 4.653606 28 C 5.404182 4.840025 6.577390 12.945500 5.479056 29 C 6.098804 5.321210 7.231384 14.002410 6.168824 30 C 5.859210 5.289538 6.687667 13.825575 6.115625 31 C 4.871773 4.781383 5.350090 12.581148 5.372561 32 H 2.098721 2.151035 6.354851 9.693595 1.080432 33 H 3.230820 2.148826 6.125853 12.279284 3.148068 34 H 3.145726 4.894209 2.016433 8.195084 4.254630 35 H 5.106460 6.114424 3.321551 10.946518 6.145307 36 H 6.938811 8.956998 3.349986 7.703600 8.245724 37 H 6.922225 9.127509 4.066650 5.637191 8.139937 38 H 8.110609 10.349063 5.836240 3.483979 9.167647 39 H 6.634318 8.688149 4.894491 3.489083 7.492612 40 H 5.128665 7.204168 2.519697 5.651248 6.210548 41 H 4.121993 4.353686 4.999510 10.842405 4.442593 42 H 7.036566 6.029484 8.306983 15.014315 6.979284 43 H 6.656187 5.978989 7.432212 14.713281 6.893954 44 H 3.259954 3.978602 4.038754 10.910568 4.128326 45 H 2.506883 4.192598 2.724893 9.139367 3.744307 46 H 5.565096 6.844474 2.972848 9.620339 6.558374 47 H 6.612043 7.847642 3.467779 10.532192 7.686541 48 H 6.028852 6.828321 4.173122 11.315522 6.889987 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332638 1.550278 0.000000 14 C 4.757848 2.549513 1.560284 0.000000 15 C 5.823322 3.914570 2.549920 1.534528 0.000000 16 C 5.431433 2.956390 2.519684 1.506435 2.483361 17 C 7.213071 4.762413 4.813719 3.913961 4.678814 18 C 6.666183 4.352934 4.273119 3.670948 4.347260 19 C 10.383262 8.933407 8.947525 8.927208 9.260067 20 C 7.384670 5.330347 5.292967 4.938429 5.479202 21 C 8.371005 6.359995 6.527518 6.144265 6.769309 22 C 9.253995 7.440816 7.598718 7.344159 7.883431 23 C 9.254764 7.635164 7.637341 7.540663 7.923022 24 C 8.372353 6.804359 6.617726 6.603145 6.862499 25 C 7.391591 5.607080 5.360126 5.240018 5.551718 26 C 3.205167 2.505047 1.524031 2.531403 3.009773 27 C 3.568179 3.563120 2.535888 3.625756 3.681609 28 C 4.203048 4.693197 3.806574 4.771995 4.693530 29 C 4.523702 5.048764 4.346820 5.122779 5.147423 30 C 4.237504 4.365210 3.842853 4.415302 4.688998 31 C 3.584154 3.090219 2.554047 3.111838 3.649200 32 H 3.129567 4.454426 5.178353 6.606803 7.553475 33 H 1.081597 2.861584 3.525868 4.817423 5.837193 34 H 4.281830 2.622214 1.931532 2.536920 3.106727 35 H 4.895396 2.768317 2.165950 1.093334 2.160867 36 H 8.138458 5.720358 5.872013 4.950007 5.679399 37 H 8.606625 6.502851 6.806562 6.303111 7.046348 38 H 10.092312 8.299542 8.558222 8.276059 8.865643 39 H 8.626561 7.271491 6.969344 7.084827 7.205655 40 H 6.838654 5.127644 4.648713 4.614747 4.772554 41 H 3.859475 3.810870 2.736483 3.877212 3.825173 42 H 5.346921 6.093339 5.429672 6.175236 6.117886 43 H 4.902188 5.042142 4.687620 5.084948 5.405953 44 H 2.748664 1.091605 2.187455 2.818664 4.240890 45 H 3.314489 1.091668 2.179275 2.761069 4.184077 46 H 5.981083 4.192752 2.765394 2.163005 1.091741 47 H 6.787352 4.713556 3.502545 2.171211 1.092239 48 H 5.787572 4.240501 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474387 4.229740 0.000000 21 C 4.715818 3.026315 2.502250 3.721980 1.400483 22 C 5.972772 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196861 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456427 2.420365 25 C 4.154519 3.757126 2.486619 3.724069 1.399826 26 C 3.861387 6.237270 5.764051 10.336351 6.786028 27 C 4.890334 7.259065 6.597026 10.623143 7.434022 28 C 6.140718 8.543341 7.946925 11.972659 8.815748 29 C 6.575365 8.973368 8.566076 12.990136 9.583939 30 C 5.852803 8.173541 7.947322 12.764375 9.096517 31 C 4.503732 6.807728 6.584547 11.501017 7.754053 32 H 6.771826 7.995997 7.091435 8.940663 7.186798 33 H 5.693867 7.604681 7.196165 11.288433 8.065642 34 H 2.522478 4.278922 3.262424 7.142193 3.856188 35 H 2.120274 4.255642 4.327229 9.806261 5.702960 36 H 3.489925 1.079692 2.208382 6.599955 2.934399 37 H 4.817356 2.737930 2.724185 4.589582 2.159709 38 H 6.862702 5.071776 4.650708 2.671083 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772837 4.023322 2.683260 4.600322 2.149140 41 H 4.929958 7.191079 6.352625 9.895168 7.004767 42 H 7.641056 10.040346 9.644634 14.016559 10.657956 43 H 6.484416 8.709542 8.627262 13.634107 9.850251 44 H 3.351609 5.078101 4.946092 9.820982 6.065577 45 H 2.564224 3.917458 3.498403 8.054295 4.423333 46 H 2.756046 4.794575 4.179186 8.561106 5.074710 47 H 2.696660 4.495619 4.398063 9.428292 5.583275 48 H 3.437403 5.712067 5.401925 10.235688 6.524949 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043170 9.094190 9.062685 7.972180 6.755460 27 C 8.751712 9.673153 9.446136 8.242712 7.147612 28 C 10.133508 11.059493 10.815950 9.594851 8.519481 29 C 10.860042 11.885017 11.770829 10.608555 9.453293 30 C 10.304276 11.426033 11.472667 10.406421 9.166398 31 C 8.939916 10.082324 10.183430 9.165267 7.896523 32 H 7.977259 8.427345 8.140701 7.360315 6.849350 33 H 9.076998 10.046669 10.108092 9.211296 8.148986 34 H 5.175508 6.058445 5.889984 4.774802 3.598505 35 H 6.796187 8.068382 8.396181 7.547221 6.170879 36 H 2.926052 4.245385 5.259626 5.274998 4.279023 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874527 3.393473 2.146624 1.083823 41 H 8.344034 9.150914 8.790045 7.531583 6.537538 42 H 11.939723 12.955292 12.815463 11.634112 10.498754 43 H 11.007176 12.180937 12.313812 11.297213 10.025322 44 H 7.008918 8.169835 8.492944 7.736988 6.502714 45 H 5.355592 6.449346 6.740523 6.029425 4.845731 46 H 6.432129 7.417498 7.287113 6.130099 4.898559 47 H 6.784369 7.936842 8.077418 7.109337 5.797397 48 H 7.829515 8.930536 8.921482 7.809963 6.527725 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555774 5.486438 6.282395 7.062432 7.116609 33 H 3.026014 3.484118 3.852060 3.854836 3.435923 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739864 4.020293 4.968301 5.018283 4.062166 36 H 7.288108 8.332775 9.610357 10.006591 9.160146 37 H 8.325708 9.172544 10.535574 11.145387 10.466060 38 H 10.066717 10.690412 12.076610 12.870381 12.364813 39 H 8.213279 8.302460 9.607622 10.716237 10.653844 40 H 5.948216 6.225150 7.577978 8.564194 8.370339 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949039 4.018684 45 H 3.456499 4.470860 5.687000 6.109059 5.412055 46 H 3.350398 3.701921 4.812323 5.528513 5.299706 47 H 4.010668 4.736854 5.666149 6.000051 5.444448 48 H 2.669736 3.181395 3.947195 4.292493 3.923320 31 32 33 34 35 31 C 0.000000 32 H 6.411547 0.000000 33 H 2.987876 4.162497 0.000000 34 H 4.436404 4.880997 4.865392 0.000000 35 H 2.792148 7.124610 4.746493 3.537607 0.000000 36 H 7.798884 8.815351 8.533838 5.318133 5.198803 37 H 9.084052 8.440410 9.244487 5.702686 6.800876 38 H 11.008034 9.191800 10.887736 7.081067 8.937804 39 H 9.484279 7.399839 9.493939 5.053155 8.091923 40 H 7.156012 6.464164 7.559687 2.810586 5.629113 41 H 3.371464 5.128761 4.055767 3.180203 4.515086 42 H 3.388367 7.825378 4.616169 6.935454 6.025877 43 H 2.133801 7.914560 3.969334 6.558044 4.529358 44 H 2.787700 5.163010 2.714195 3.617901 2.592952 45 H 4.094692 4.590169 3.807012 2.510079 3.091216 46 H 4.293685 7.291105 6.156103 2.657900 3.062331 47 H 4.447393 8.528190 6.766042 3.933987 2.517888 48 H 3.119820 7.773025 5.643914 3.751420 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309957 0.000000 38 H 4.712098 2.466652 0.000000 39 H 6.289128 4.958116 4.298251 0.000000 40 H 4.746982 4.295629 4.958571 2.481846 0.000000 41 H 8.267798 8.877833 10.191192 7.486499 5.567695 42 H 11.068912 12.228522 13.944789 11.703264 9.590507 43 H 9.643808 11.082719 13.086144 11.599313 9.274014 44 H 5.966000 7.004344 8.971557 8.267240 6.075395 45 H 4.824984 5.459929 7.269931 6.604371 4.538194 46 H 5.807188 6.867843 8.445869 6.358130 4.011348 47 H 5.388589 6.974377 8.872155 7.525478 5.128707 48 H 6.710520 8.108403 9.923091 8.076563 5.683617 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466636 5.945762 4.491571 0.000000 45 H 4.550933 7.164022 6.059296 1.779292 0.000000 46 H 3.530794 6.493098 6.136216 4.755741 4.369445 47 H 4.902366 6.922400 6.029083 4.927155 4.844573 48 H 3.520042 5.196623 4.635351 4.446892 4.747878 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1216745336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000036 0.000015 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000034 0.000018 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2769 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 3.96D-15 for 2788 2669. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000224 -0.000004410 -0.000002118 2 9 -0.000001214 -0.000001863 -0.000000547 3 9 0.000001928 0.000004366 0.000001551 4 8 0.000000738 0.000001202 0.000000394 5 7 -0.000002742 0.000000985 0.000001594 6 7 -0.000003052 0.000002020 0.000001725 7 7 -0.000003988 0.000003158 0.000002876 8 7 0.000000737 -0.000001221 -0.000000714 9 7 0.000001206 0.000001582 0.000000381 10 6 -0.000003843 0.000003237 0.000002816 11 6 -0.000003561 0.000001873 0.000001984 12 6 -0.000001899 -0.000000278 0.000000462 13 6 -0.000000015 -0.000000043 0.000000021 14 6 0.000000887 -0.000001578 -0.000001163 15 6 0.000002803 -0.000001209 -0.000001480 16 6 0.000000807 -0.000002294 -0.000001148 17 6 0.000000044 -0.000003941 -0.000001888 18 6 0.000000511 -0.000002199 -0.000001513 19 6 0.000001099 0.000000899 0.000000152 20 6 0.000000554 -0.000001435 -0.000000850 21 6 -0.000000189 -0.000002299 -0.000001101 22 6 -0.000000053 -0.000001433 -0.000000723 23 6 0.000000958 0.000000094 -0.000000242 24 6 0.000001654 0.000000938 -0.000000057 25 6 0.000001465 0.000000241 -0.000000417 26 6 0.000000289 0.000000693 0.000000297 27 6 0.000001077 0.000002191 0.000000728 28 6 0.000001225 0.000002804 0.000001028 29 6 0.000000575 0.000001865 0.000000739 30 6 -0.000000178 0.000000270 0.000000188 31 6 -0.000000434 -0.000000217 -0.000000042 32 1 -0.000004084 0.000004222 0.000003319 33 1 -0.000003557 0.000001352 0.000001675 34 1 0.000000727 0.000000903 0.000000199 35 1 0.000000334 -0.000002403 -0.000001314 36 1 -0.000000268 -0.000004903 -0.000002349 37 1 -0.000000884 -0.000003500 -0.000001425 38 1 -0.000000580 -0.000002120 -0.000000829 39 1 0.000002364 0.000002175 0.000000344 40 1 0.000002054 0.000000764 -0.000000224 41 1 0.000001512 0.000003024 0.000001046 42 1 0.000000739 0.000002364 0.000000950 43 1 -0.000000719 -0.000000522 -0.000000025 44 1 -0.000002680 -0.000001266 0.000000162 45 1 -0.000002198 -0.000000869 0.000000303 46 1 0.000003443 -0.000000192 -0.000001172 47 1 0.000003511 -0.000002259 -0.000002209 48 1 0.000003124 -0.000000767 -0.000001383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004903 RMS 0.000001855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000062 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= -3.18D-11 DEPred=-2.57D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-1.06643742D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616927D-03 Quartic linear search produced a step of -0.23215. 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 3.28077 0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 0.00000 -0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 -0.00000 0.00000 2.56010 R4 2.53491 -0.00000 -0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 -0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 0.00000 1.83869 R7 2.54709 -0.00000 -0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 0.00000 2.73532 R10 2.49305 -0.00000 -0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 0.00000 2.56920 R12 2.49148 0.00000 -0.00000 0.00000 0.00000 2.49148 R13 2.45790 -0.00000 -0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 0.00000 2.18739 R16 2.04172 -0.00000 -0.00000 0.00000 -0.00000 2.04172 R17 2.04392 0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 -0.00000 0.00000 -0.00000 2.06284 R20 2.06295 0.00000 -0.00000 0.00000 -0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 -0.00000 0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 -0.00000 -0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 -0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 -0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 -0.00000 -0.00000 2.04032 R31 2.78619 -0.00000 -0.00000 0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 -0.00000 0.00000 -0.00000 0.00000 2.64653 R34 2.64529 -0.00000 0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 -0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 -0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 -0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 -0.00000 0.00000 0.00000 2.63450 R44 2.63567 0.00000 -0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 0.00000 2.61870 R48 2.62908 -0.00000 -0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 0.00000 2.61642 R51 2.04782 -0.00000 -0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 -0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 0.00000 -0.00000 0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 0.00000 -0.00000 -0.00000 -0.00000 2.10639 A5 2.26040 -0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 0.00000 -0.00000 0.00000 0.00000 1.78903 A7 1.78654 -0.00000 -0.00000 0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 -0.00000 0.00000 2.00828 A10 2.12359 0.00000 -0.00000 0.00000 0.00000 2.12359 A11 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 -0.00000 0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 -0.00000 0.00000 2.21347 A15 1.94489 -0.00000 -0.00000 -0.00000 -0.00000 1.94488 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 A17 1.85650 0.00000 0.00000 -0.00000 0.00000 1.85650 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91875 0.00000 -0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -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 0.000013 0.000004 NO Predicted change in Energy=-1.503008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963349 7.933995 6.651634 2 9 0 -2.033482 10.791900 2.892946 3 9 0 2.330420 9.570813 -0.073284 4 8 0 1.107541 8.410835 4.416120 5 7 0 1.139991 11.152620 5.064393 6 7 0 2.168749 10.875905 5.890118 7 7 0 2.738538 12.508529 4.434600 8 7 0 -0.478882 7.355813 6.488329 9 7 0 3.707011 4.241696 12.056723 10 6 0 3.100291 11.713508 5.476462 11 6 0 1.500081 12.121393 4.200887 12 6 0 -0.086698 10.387079 5.130331 13 6 0 -0.047049 9.169788 4.171168 14 6 0 -1.327770 8.298334 4.357735 15 6 0 -1.293602 7.068913 3.440056 16 6 0 -1.457886 7.852545 5.790804 17 6 0 -2.195275 7.250132 8.027585 18 6 0 -0.874477 7.014117 7.766719 19 6 0 2.936081 4.714008 11.333925 20 6 0 0.108860 6.431825 8.698279 21 6 0 -0.140721 6.388278 10.075655 22 6 0 0.780873 5.823534 10.942996 23 6 0 1.975858 5.299563 10.436798 24 6 0 2.241290 5.347001 9.064428 25 6 0 1.310571 5.910806 8.204375 26 6 0 0.048633 9.668733 2.734307 27 6 0 1.163730 9.371493 1.952147 28 6 0 1.248227 9.869672 0.660837 29 6 0 0.260967 10.664948 0.101222 30 6 0 -0.856150 10.968325 0.872966 31 6 0 -0.940072 10.468431 2.161394 32 1 0 4.072591 11.757347 5.945553 33 1 0 0.833771 12.504639 3.439963 34 1 0 1.010898 8.011553 5.298136 35 1 0 -2.196967 8.913806 4.110612 36 1 0 -2.752098 7.042093 8.928918 37 1 0 -1.053400 6.815256 10.477738 38 1 0 0.587722 5.792791 12.009291 39 1 0 3.170522 4.941094 8.680820 40 1 0 1.505611 5.946025 7.138827 41 1 0 1.961093 8.762100 2.357472 42 1 0 0.371475 11.034074 -0.911214 43 1 0 -1.661413 11.585879 0.492838 44 1 0 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6.239777 9.565121 5.029761 5.927387 18 C 2.540271 6.274440 8.847242 4.135906 5.337401 19 C 8.191180 11.527682 12.412888 8.053950 9.164535 20 C 3.985440 7.569793 9.577519 4.821900 6.046012 21 C 4.698977 8.635145 10.919524 6.138340 7.032206 22 C 6.073634 9.869577 11.738893 7.028581 7.942676 23 C 6.757474 10.156292 11.350379 6.832463 7.988722 24 C 6.293042 9.274038 10.067090 5.681481 7.135709 25 C 4.977016 7.951040 9.107984 4.543373 6.112708 26 C 5.237061 2.371049 3.619214 2.352039 2.970233 27 C 6.417504 3.622820 2.345904 2.645219 3.585952 28 C 7.574554 4.074608 1.341414 4.031148 4.587917 29 C 7.795013 3.615845 2.347386 4.941262 5.063949 30 C 6.858604 2.344687 3.605920 4.790697 4.646138 31 C 5.538887 1.354749 4.061480 3.675624 3.636232 32 H 8.038720 6.894535 6.636451 4.725445 3.121263 33 H 6.754535 3.384352 4.815621 4.217472 2.135532 34 H 4.199120 4.773208 5.746701 0.972994 3.152396 35 H 2.829163 2.244253 6.199506 3.356499 4.130045 36 H 2.454819 7.142158 10.642652 6.093899 6.854148 37 H 4.420243 8.619937 11.417854 6.630139 7.275163 38 H 6.774905 10.722385 12.778852 8.048640 8.790016 39 H 7.120352 9.737200 9.938531 5.872193 7.468913 40 H 4.915382 7.350863 8.113811 3.694168 5.616546 41 H 6.586024 4.512588 2.588241 2.256096 3.703541 42 H 8.827696 4.507116 2.584710 5.983616 6.025989 43 H 7.277504 2.555261 4.507296 5.756749 5.379098 44 H 4.107123 2.295190 6.117091 3.357882 2.080395 45 H 3.526753 3.831796 6.739169 2.716425 2.043910 46 H 4.207714 4.675085 5.557533 2.569201 5.122011 47 H 3.480699 4.404626 6.602536 3.911529 5.938932 48 H 4.616651 3.535918 4.887634 3.292823 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445093 6.412494 0.000000 9 N 9.187274 11.286064 7.630625 0.000000 10 C 1.319265 1.359560 5.729211 9.974764 0.000000 11 C 2.202693 1.318435 5.644416 11.343470 2.086656 12 C 2.429664 3.600910 3.344629 10.006641 3.469312 13 C 3.282588 4.356155 2.974259 10.028012 4.252065 14 C 4.606269 5.853761 2.479595 10.053843 5.702867 15 C 5.699461 6.843733 3.168288 10.355976 6.710104 16 C 4.722610 6.413069 1.300666 8.886851 5.981875 17 C 6.062978 8.056227 2.307917 7.753813 7.380581 18 C 5.262723 7.371937 1.381134 6.861522 6.567216 19 C 8.257894 10.411257 6.490062 1.157518 9.128518 20 C 5.646127 7.875309 2.466388 5.387254 6.872040 21 C 6.556765 8.807332 3.730869 4.830889 7.746922 22 C 7.279027 9.533144 4.876364 3.507831 8.363880 23 C 7.197576 9.411549 5.083731 2.596176 8.185840 24 C 6.375757 8.542251 4.250994 3.510536 7.358246 25 C 5.544769 7.731769 2.869669 4.834195 6.657023 26 C 3.988896 4.265094 4.440783 11.390518 4.584008 27 C 4.333697 4.299254 5.228584 11.614023 4.653611 28 C 5.404187 4.840029 6.577390 12.945499 5.479062 29 C 6.098808 5.321214 7.231383 14.002407 6.168829 30 C 5.859212 5.289541 6.687666 13.825570 6.115627 31 C 4.871774 4.781384 5.350089 12.581142 5.372563 32 H 2.098720 2.151035 6.354842 9.693558 1.080432 33 H 3.230820 2.148826 6.125847 12.279262 3.148068 34 H 3.145722 4.894203 2.016433 8.195081 4.254624 35 H 5.106461 6.114426 3.321550 10.946517 6.145309 36 H 6.938815 8.957003 3.349986 7.703601 8.245728 37 H 6.922238 9.127523 4.066652 5.637191 8.139950 38 H 8.110609 10.349063 5.836241 3.483979 9.167647 39 H 6.634271 8.688100 4.894490 3.489083 7.492558 40 H 5.128620 7.204125 2.519694 5.651248 6.210501 41 H 4.121999 4.353689 4.999510 10.842405 4.442598 42 H 7.036570 6.029488 8.306982 15.014313 6.979288 43 H 6.656188 5.978991 7.432211 14.713274 6.893956 44 H 3.259953 3.978602 4.038750 10.910553 4.128326 45 H 2.506882 4.192598 2.724886 9.139351 3.744307 46 H 5.565095 6.844474 2.972850 9.620345 6.558373 47 H 6.612042 7.847641 3.467787 10.532207 7.686540 48 H 6.028849 6.828318 4.173124 11.315527 6.889983 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757849 2.549514 1.560284 0.000000 15 C 5.823322 3.914571 2.549920 1.534528 0.000000 16 C 5.431433 2.956391 2.519684 1.506435 2.483361 17 C 7.213075 4.762417 4.813720 3.913961 4.678811 18 C 6.666179 4.352931 4.273118 3.670948 4.347261 19 C 10.383240 8.933393 8.947520 8.927208 9.260073 20 C 7.384660 5.330340 5.292965 4.938429 5.479205 21 C 8.371005 6.359997 6.527521 6.144266 6.769311 22 C 9.253990 7.440814 7.598719 7.344160 7.883434 23 C 9.254745 7.635152 7.637337 7.540663 7.923028 24 C 8.372323 6.804339 6.617717 6.603145 6.862507 25 C 7.391564 5.607061 5.360117 5.240017 5.551726 26 C 3.205167 2.505048 1.524031 2.531402 3.009774 27 C 3.568180 3.563122 2.535887 3.625755 3.681606 28 C 4.203050 4.693198 3.806574 4.771993 4.693527 29 C 4.523703 5.048764 4.346820 5.122778 5.147423 30 C 4.237505 4.365209 3.842853 4.415302 4.689000 31 C 3.584155 3.090218 2.554047 3.111839 3.649202 32 H 3.129567 4.454425 5.178353 6.606802 7.553472 33 H 1.081597 2.861585 3.525867 4.817423 5.837194 34 H 4.281826 2.622213 1.931532 2.536921 3.106727 35 H 4.895399 2.768319 2.165950 1.093334 2.160867 36 H 8.138464 5.720363 5.872015 4.950007 5.679396 37 H 8.606638 6.502861 6.806569 6.303113 7.046347 38 H 10.092313 8.299544 8.558225 8.276060 8.865645 39 H 8.626521 7.271465 6.969331 7.084826 7.205666 40 H 6.838617 5.127618 4.648698 4.614746 4.772565 41 H 3.859476 3.810873 2.736483 3.877209 3.825168 42 H 5.346923 6.093339 5.429671 6.175235 6.117886 43 H 4.902189 5.042141 4.687620 5.084948 5.405956 44 H 2.748664 1.091605 2.187455 2.818666 4.240892 45 H 3.314490 1.091668 2.179275 2.761069 4.184077 46 H 5.981084 4.192753 2.765396 2.163005 1.091741 47 H 6.787351 4.713556 3.502545 2.171211 1.092239 48 H 5.787570 4.240501 2.809416 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595350 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026313 2.502250 3.721980 1.400483 22 C 5.972772 4.403664 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538796 4.937617 3.764482 2.456427 2.420365 25 C 4.154519 3.757127 2.486619 3.724069 1.399826 26 C 3.861387 6.237270 5.764051 10.336347 6.786026 27 C 4.890333 7.259065 6.597026 10.623142 7.434022 28 C 6.140717 8.543341 7.946925 11.972657 8.815748 29 C 6.575364 8.973368 8.566075 12.990133 9.583937 30 C 5.852803 8.173542 7.947321 12.764370 9.096515 31 C 4.503732 6.807729 6.584546 11.501011 7.754050 32 H 6.771824 7.995998 7.091428 8.940628 7.186783 33 H 5.693867 7.604685 7.196163 11.288413 8.065634 34 H 2.522479 4.278925 3.262425 7.142190 3.856188 35 H 2.120274 4.255642 4.327229 9.806260 5.702960 36 H 3.489925 1.079692 2.208382 6.599955 2.934400 37 H 4.817357 2.737927 2.724185 4.589582 2.159709 38 H 6.862702 5.071774 4.650708 2.671082 3.405947 39 H 6.184731 5.877937 4.636272 2.673106 3.405342 40 H 3.772836 4.023324 2.683260 4.600322 2.149140 41 H 4.929957 7.191079 6.352625 9.895168 7.004768 42 H 7.641056 10.040346 9.644634 14.016557 10.657955 43 H 6.484416 8.709542 8.627260 13.634102 9.850249 44 H 3.351610 5.078106 4.946090 9.820969 6.065571 45 H 2.564224 3.917462 3.498399 8.054280 4.423324 46 H 2.756044 4.794569 4.179184 8.561111 5.074711 47 H 2.696662 4.495618 4.398068 9.428306 5.583283 48 H 3.437404 5.712065 5.401925 10.235693 6.524951 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043172 9.094191 9.062682 7.972173 6.755453 27 C 8.751716 9.673157 9.446135 8.242706 7.147606 28 C 10.133512 11.059496 10.815949 9.594845 8.519476 29 C 10.860045 11.885019 11.770826 10.608549 9.453287 30 C 10.304278 11.426033 11.472663 10.406414 9.166391 31 C 8.939917 10.082324 10.183425 9.165259 7.896515 32 H 7.977258 8.427336 8.140672 7.360270 6.849312 33 H 9.076999 10.046665 10.108075 9.211270 8.148963 34 H 5.175513 6.058448 5.889982 4.774794 3.598495 35 H 6.796188 8.068382 8.396181 7.547219 6.170877 36 H 2.926050 4.245383 5.259627 5.275000 4.279025 37 H 1.084880 2.136478 3.387537 3.874043 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344039 9.150919 8.790045 7.531578 6.537532 42 H 11.939725 12.955294 12.815461 11.634106 10.498749 43 H 11.007177 12.180936 12.313808 11.297205 10.025316 44 H 7.008918 8.169832 8.492932 7.736970 6.502697 45 H 5.355592 6.449342 6.740509 6.029404 4.845710 46 H 6.432128 7.417499 7.287118 6.130108 4.898566 47 H 6.784373 7.936849 8.077430 7.109355 5.797414 48 H 7.829516 8.930537 8.921486 7.809968 6.527730 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555775 5.486443 6.282401 7.062437 7.116613 33 H 3.026013 3.484118 3.852061 3.854836 3.435923 34 H 3.200846 3.615029 5.001347 5.883096 5.640079 35 H 2.739863 4.020290 4.968299 5.018282 4.062165 36 H 7.288109 8.332776 9.610357 10.006591 9.160146 37 H 8.325715 9.172552 10.535582 11.145393 10.466065 38 H 10.066721 10.690418 12.076615 12.870385 12.364815 39 H 8.213268 8.302450 9.607613 10.716227 10.653834 40 H 5.948204 6.225139 7.577968 8.564185 8.370330 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734893 3.973919 4.898680 4.949039 4.018683 45 H 3.456499 4.470861 5.687002 6.109059 5.412054 46 H 3.350402 3.701923 4.812326 5.528518 5.299712 47 H 4.010667 4.736849 5.666144 6.000047 5.444447 48 H 2.669734 3.181388 3.947189 4.292491 3.923323 31 32 33 34 35 31 C 0.000000 32 H 6.411548 0.000000 33 H 2.987876 4.162497 0.000000 34 H 4.436404 4.880992 4.865388 0.000000 35 H 2.792148 7.124611 4.746496 3.537608 0.000000 36 H 7.798885 8.815354 8.533844 5.318136 5.198803 37 H 9.084057 8.440424 9.244499 5.702695 6.800878 38 H 11.008035 9.191799 10.887738 7.081073 8.937805 39 H 9.484268 7.399778 9.493903 5.053142 8.091920 40 H 7.156001 6.464113 7.559655 2.810568 5.629111 41 H 3.371465 5.128767 4.055767 3.180203 4.515084 42 H 3.388367 7.825383 4.616169 6.935454 6.025875 43 H 2.133801 7.914563 3.969334 6.558044 4.529358 44 H 2.787698 5.163010 2.714196 3.617901 2.592955 45 H 4.094691 4.590169 3.807012 2.510079 3.091217 46 H 4.293690 7.291103 6.156105 2.657900 3.062331 47 H 4.447393 8.528189 6.766041 3.933990 2.517886 48 H 3.119823 7.773021 5.643913 3.751417 2.484805 36 37 38 39 40 36 H 0.000000 37 H 2.309950 0.000000 38 H 4.712096 2.466652 0.000000 39 H 6.289131 4.958116 4.298251 0.000000 40 H 4.746986 4.295629 4.958571 2.481846 0.000000 41 H 8.267799 8.877842 10.191200 7.486490 5.567683 42 H 11.068912 12.228529 13.944793 11.703255 9.590498 43 H 9.643808 11.082723 13.086145 11.599302 9.274005 44 H 5.966006 7.004353 8.971558 8.267216 6.075372 45 H 4.824989 5.459939 7.269932 6.604343 4.538165 46 H 5.807181 6.867839 8.445868 6.358142 4.011360 47 H 5.388586 6.974375 8.872159 7.525500 5.128729 48 H 6.710518 8.108402 9.923092 8.076569 5.683624 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466638 5.945762 4.491569 0.000000 45 H 4.550935 7.164022 6.059294 1.779292 0.000000 46 H 3.530793 6.493103 6.136222 4.755744 4.369444 47 H 4.902360 6.922396 6.029083 4.927157 4.844574 48 H 3.520032 5.196621 4.635356 4.446894 4.747876 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722978 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1219858380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= -0.000001 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3566. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1282 695. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1023. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1359 732. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000225 -0.000004386 -0.000002187 2 9 -0.000001164 -0.000001876 -0.000000600 3 9 0.000002014 0.000004364 0.000001502 4 8 0.000000699 0.000001157 0.000000369 5 7 -0.000002938 0.000001123 0.000001271 6 7 -0.000002999 0.000001929 0.000001939 7 7 -0.000004175 0.000003145 0.000002813 8 7 0.000000736 -0.000001236 -0.000001078 9 7 0.000001199 0.000001531 0.000000372 10 6 -0.000003657 0.000003367 0.000002799 11 6 -0.000003533 0.000001814 0.000002023 12 6 -0.000002067 -0.000000420 0.000000457 13 6 -0.000000030 0.000000063 0.000000055 14 6 0.000000930 -0.000001646 -0.000000993 15 6 0.000002774 -0.000001164 -0.000001475 16 6 0.000000349 -0.000002155 -0.000001436 17 6 -0.000000083 -0.000003843 -0.000001934 18 6 0.000000391 -0.000002345 -0.000000942 19 6 0.000001014 0.000000989 0.000000074 20 6 0.000000628 -0.000001434 -0.000000904 21 6 -0.000000137 -0.000002252 -0.000001000 22 6 0.000000085 -0.000001484 -0.000000772 23 6 0.000000944 0.000000079 -0.000000212 24 6 0.000001589 0.000000901 0.000000054 25 6 0.000001562 0.000000116 -0.000000364 26 6 0.000000281 0.000000702 0.000000228 27 6 0.000001048 0.000002246 0.000000823 28 6 0.000001155 0.000002832 0.000001069 29 6 0.000000568 0.000001877 0.000000684 30 6 -0.000000216 0.000000237 0.000000266 31 6 -0.000000371 -0.000000292 -0.000000011 32 1 -0.000004067 0.000004228 0.000003352 33 1 -0.000003444 0.000001278 0.000001775 34 1 0.000000739 0.000000956 0.000000200 35 1 0.000000420 -0.000002406 -0.000001267 36 1 -0.000000247 -0.000004886 -0.000002311 37 1 -0.000000897 -0.000003430 -0.000001416 38 1 -0.000000574 -0.000002066 -0.000000864 39 1 0.000002317 0.000002137 0.000000328 40 1 0.000002046 0.000000746 -0.000000307 41 1 0.000001520 0.000003061 0.000001037 42 1 0.000000739 0.000002359 0.000000939 43 1 -0.000000729 -0.000000547 -0.000000043 44 1 -0.000002591 -0.000001311 0.000000186 45 1 -0.000002165 -0.000000798 0.000000263 46 1 0.000003458 -0.000000195 -0.000001206 47 1 0.000003529 -0.000002272 -0.000002202 48 1 0.000003125 -0.000000796 -0.000001353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004886 RMS 0.000001851 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 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= 6.37D-12 DEPred=-1.50D-11 R=-4.24D-01 Trust test=-4.24D-01 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-6.99392516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 0.00000 0.00000 3.24618 R3 2.56010 -0.00000 0.00000 -0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53491 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 -0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 -0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 0.00000 -0.00000 -0.00000 2.04392 R18 2.92960 -0.00000 0.00000 -0.00000 -0.00000 2.92960 R19 2.06284 -0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 -0.00000 0.00000 0.00000 0.00000 2.06295 R21 2.94851 0.00000 0.00000 0.00000 0.00000 2.94851 R22 2.88000 -0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 0.00000 0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 -0.00000 0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 -0.00000 0.00000 -0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 -0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 0.00000 0.00000 2.06421 R29 2.58296 0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 0.00000 0.00000 0.00000 0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 0.00000 0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 -0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 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D102 0.02451 -0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10530 0.00000 0.00000 -0.00000 -0.00000 3.10529 D107 -3.12983 -0.00000 0.00000 0.00000 0.00000 -3.12983 D108 -0.00121 0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 0.00000 0.00000 0.00000 0.00000 0.00938 D112 -3.13005 0.00000 0.00000 0.00000 0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13042 0.00000 0.00000 -0.00000 -0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 -0.00000 -0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.192282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963342 7.934013 6.651645 2 9 0 -2.033485 10.791884 2.892933 3 9 0 2.330444 9.570820 -0.073267 4 8 0 1.107543 8.410839 4.416129 5 7 0 1.139980 11.152635 5.064385 6 7 0 2.168744 10.875931 5.890107 7 7 0 2.738510 12.508560 4.434585 8 7 0 -0.478881 7.355811 6.488332 9 7 0 3.707002 4.241654 12.056711 10 6 0 3.100276 11.713544 5.476447 11 6 0 1.500057 12.121410 4.200877 12 6 0 -0.086703 10.387084 5.130329 13 6 0 -0.047048 9.169789 4.171172 14 6 0 -1.327768 8.298334 4.357739 15 6 0 -1.293598 7.068913 3.440062 16 6 0 -1.457884 7.852548 5.790809 17 6 0 -2.195269 7.250148 8.027595 18 6 0 -0.874474 7.014122 7.766725 19 6 0 2.936074 4.713975 11.333916 20 6 0 0.108861 6.431822 8.698281 21 6 0 -0.140707 6.388292 10.075660 22 6 0 0.780884 5.823539 10.942998 23 6 0 1.975854 5.299541 10.436794 24 6 0 2.241275 5.346962 9.064420 25 6 0 1.310558 5.910776 8.204371 26 6 0 0.048638 9.668730 2.734310 27 6 0 1.163743 9.371496 1.952157 28 6 0 1.248244 9.869672 0.660846 29 6 0 0.260981 10.664940 0.101222 30 6 0 -0.856143 10.968310 0.872960 31 6 0 -0.940069 10.468419 2.161389 32 1 0 4.072577 11.757394 5.945534 33 1 0 0.833741 12.504648 3.439954 34 1 0 1.010900 8.011561 5.298146 35 1 0 -2.196965 8.913806 4.110616 36 1 0 -2.752090 7.042116 8.928931 37 1 0 -1.053375 6.815291 10.477748 38 1 0 0.587743 5.792809 12.009295 39 1 0 3.170495 4.941033 8.680808 40 1 0 1.505588 5.945983 7.138821 41 1 0 1.961108 8.762111 2.357489 42 1 0 0.371492 11.034064 -0.911213 43 1 0 -1.661408 11.585858 0.492825 44 1 0 -0.929924 11.037470 4.890374 45 1 0 -0.180555 10.044677 6.162651 46 1 0 -0.400349 6.477147 3.649387 47 1 0 -2.176662 6.447442 3.604256 48 1 0 -1.273974 7.375085 2.391698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812481 0.000000 3 F 8.713652 5.416014 0.000000 4 O 4.668726 4.225584 4.795385 0.000000 5 N 5.451254 3.862152 5.505889 2.817576 0.000000 6 N 5.964322 5.162251 6.106659 3.061933 1.347864 7 N 7.638911 5.300528 5.396069 4.410409 2.188717 8 N 2.556078 5.210594 7.473497 2.814934 4.366258 9 N 9.345680 12.642528 13.320333 9.083930 10.160900 10 C 7.241092 5.820610 5.998602 4.000390 2.080187 11 C 6.592609 3.995532 5.046123 3.737477 1.346784 12 C 4.075171 2.993287 5.795368 2.416992 1.447469 13 C 4.023017 2.865487 4.881449 1.403242 2.477608 14 C 2.840746 2.976825 5.885197 2.438607 3.838771 15 C 3.721654 3.835010 5.633533 2.918725 5.023696 16 C 1.736111 4.167577 7.189664 2.963587 4.262295 17 C 1.717803 6.239777 9.565122 5.029757 5.927386 18 C 2.540270 6.274443 8.847241 4.135904 5.337411 19 C 8.191180 11.527692 12.412879 8.053950 9.164569 20 C 3.985440 7.569799 9.577515 4.821898 6.046030 21 C 4.698979 8.635149 10.919514 6.138332 7.032212 22 C 6.073635 9.869583 11.738882 7.028574 7.942689 23 C 6.757474 10.156302 11.350371 6.832463 7.988753 24 C 6.293040 9.274050 10.067088 5.681488 7.135753 25 C 4.977014 7.951051 9.107984 4.543381 6.112748 26 C 5.237059 2.371049 3.619214 2.352038 2.970228 27 C 6.417505 3.622820 2.345904 2.645218 3.585942 28 C 7.574556 4.074608 1.341414 4.031146 4.587905 29 C 7.795015 3.615845 2.347386 4.941260 5.063938 30 C 6.858604 2.344686 3.605920 4.790696 4.646130 31 C 5.538885 1.354749 4.061480 3.675623 3.636227 32 H 8.038718 6.894532 6.636423 4.725456 3.121263 33 H 6.754518 3.384343 4.815619 4.217483 2.135532 34 H 4.199116 4.773209 5.746699 0.972994 3.152404 35 H 2.829162 2.244249 6.199513 3.356499 4.130040 36 H 2.454820 7.142158 10.642653 6.093895 6.854144 37 H 4.420246 8.619938 11.417840 6.630126 7.275153 38 H 6.774908 10.722390 12.778837 8.048630 8.790021 39 H 7.120350 9.737215 9.938532 5.872206 7.468969 40 H 4.915378 7.350875 8.113818 3.694186 5.616599 41 H 6.586025 4.512588 2.588242 2.256094 3.703531 42 H 8.827698 4.507116 2.584710 5.983615 6.025978 43 H 7.277504 2.555261 4.507296 5.756748 5.379091 44 H 4.107105 2.295197 6.117090 3.357882 2.080395 45 H 3.526744 3.831804 6.739163 2.716424 2.043910 46 H 4.207724 4.675074 5.557535 2.569202 5.122014 47 H 3.480709 4.404617 6.602550 3.911530 5.938933 48 H 4.616655 3.535903 4.887651 3.292830 5.219225 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445114 6.412512 0.000000 9 N 9.187322 11.286121 7.630625 0.000000 10 C 1.319266 1.359560 5.729234 9.974825 0.000000 11 C 2.202693 1.318435 5.644430 11.343513 2.086656 12 C 2.429665 3.600909 3.344637 10.006661 3.469312 13 C 3.282589 4.356158 2.974262 10.028017 4.252067 14 C 4.606273 5.853762 2.479594 10.053842 5.702871 15 C 5.699467 6.843737 3.168284 10.355966 6.710112 16 C 4.722620 6.413074 1.300666 8.886851 5.981884 17 C 6.062983 8.056227 2.307917 7.753813 7.380586 18 C 5.262741 7.371951 1.381134 6.861522 6.567235 19 C 8.257940 10.411309 6.490062 1.157518 9.128574 20 C 5.646155 7.875335 2.466388 5.387254 6.872071 21 C 6.556777 8.807344 3.730868 4.830889 7.746938 22 C 7.279048 9.533166 4.876363 3.507831 8.363906 23 C 7.197618 9.411595 5.083731 2.596176 8.185890 24 C 6.375816 8.542313 4.250994 3.510536 7.358315 25 C 5.544823 7.731823 2.869670 4.834194 6.657084 26 C 3.988889 4.265088 4.440784 11.390520 4.584002 27 C 4.333681 4.299245 5.228583 11.614019 4.653597 28 C 5.404169 4.840013 6.577389 12.945494 5.479041 29 C 6.098791 5.321195 7.231383 14.002406 6.168809 30 C 5.859201 5.289525 6.687667 13.825574 6.115613 31 C 4.871768 4.781374 5.350090 12.581148 5.372554 32 H 2.098721 2.151035 6.354867 9.693631 1.080432 33 H 3.230820 2.148826 6.125856 12.279300 3.148068 34 H 3.145733 4.894219 2.016433 8.195082 4.254640 35 H 5.106460 6.114419 3.321550 10.946518 6.145306 36 H 6.938818 8.957000 3.349986 7.703601 8.245731 37 H 6.922233 9.127515 4.066650 5.637191 8.139945 38 H 8.110621 10.349075 5.836240 3.483979 9.167662 39 H 6.634345 8.688180 4.894491 3.489082 7.492647 40 H 5.128689 7.204194 2.519696 5.651248 6.210578 41 H 4.121982 4.353683 4.999509 10.842397 4.442584 42 H 7.036552 6.029466 8.306982 15.014310 6.979266 43 H 6.656178 5.978975 7.432212 14.713280 6.893942 44 H 3.259954 3.978600 4.038753 10.910572 4.128325 45 H 2.506884 4.192597 2.724898 9.139372 3.744308 46 H 5.565103 6.844481 2.972848 9.620336 6.558383 47 H 6.612048 7.847644 3.467779 10.532189 7.686547 48 H 6.028855 6.828322 4.173123 11.315519 6.889990 11 12 13 14 15 11 C 0.000000 12 C 2.527761 0.000000 13 C 3.332639 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823323 3.914571 2.549920 1.534528 0.000000 16 C 5.431435 2.956391 2.519684 1.506435 2.483362 17 C 7.213072 4.762412 4.813718 3.913962 4.678816 18 C 6.666188 4.352935 4.273118 3.670948 4.347261 19 C 10.383279 8.933411 8.947525 8.927207 9.260065 20 C 7.384679 5.330349 5.292966 4.938429 5.479202 21 C 8.371011 6.359996 6.527517 6.144265 6.769310 22 C 9.254004 7.440818 7.598717 7.344159 7.883431 23 C 9.254779 7.635169 7.637341 7.540662 7.923020 24 C 8.372372 6.804365 6.617727 6.603144 6.862496 25 C 7.391607 5.607085 5.360126 5.240017 5.551716 26 C 3.205164 2.505047 1.524031 2.531403 3.009774 27 C 3.568175 3.563118 2.535887 3.625758 3.681613 28 C 4.203041 4.693194 3.806573 4.771997 4.693533 29 C 4.523691 5.048762 4.346820 5.122780 5.147424 30 C 4.237494 4.365210 3.842853 4.415302 4.688996 31 C 3.584147 3.090220 2.554047 3.111838 3.649196 32 H 3.129568 4.454426 5.178356 6.606808 7.553482 33 H 1.081597 2.861584 3.525869 4.817419 5.837191 34 H 4.281838 2.622214 1.931532 2.536922 3.106731 35 H 4.895390 2.768315 2.165949 1.093334 2.160867 36 H 8.138457 5.720357 5.872012 4.950008 5.679402 37 H 8.606627 6.502849 6.806560 6.303112 7.046351 38 H 10.092319 8.299543 8.558220 8.276059 8.865644 39 H 8.626584 7.271499 6.969345 7.084826 7.205651 40 H 6.838673 5.127652 4.648715 4.614746 4.772550 41 H 3.859474 3.810867 2.736482 3.877214 3.825180 42 H 5.346910 6.093337 5.429671 6.175237 6.117887 43 H 4.902176 5.042143 4.687620 5.084947 5.405949 44 H 2.748662 1.091606 2.187454 2.818661 4.240886 45 H 3.314489 1.091668 2.179275 2.761072 4.184081 46 H 5.981087 4.192753 2.765394 2.163005 1.091741 47 H 6.787351 4.713556 3.502545 2.171211 1.092239 48 H 5.787571 4.240501 2.809419 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535448 1.474388 4.229740 0.000000 21 C 4.715819 3.026316 2.502251 3.721980 1.400483 22 C 5.972773 4.403666 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438659 2.791084 24 C 5.538797 4.937615 3.764482 2.456426 2.420365 25 C 4.154519 3.757126 2.486619 3.724069 1.399826 26 C 3.861388 6.237269 5.764051 10.336349 6.786027 27 C 4.890335 7.259065 6.597025 10.623138 7.434020 28 C 6.140719 8.543341 7.946924 11.972652 8.815745 29 C 6.575366 8.973369 8.566076 12.990132 9.583937 30 C 5.852804 8.173543 7.947323 12.764374 9.096517 31 C 4.503733 6.807729 6.584548 11.501017 7.754053 32 H 6.771836 7.996007 7.091451 8.940696 7.186819 33 H 5.693865 7.604678 7.196167 11.288447 8.065648 34 H 2.522478 4.278921 3.262423 7.142191 3.856186 35 H 2.120273 4.255642 4.327230 9.806260 5.702960 36 H 3.489926 1.079692 2.208382 6.599955 2.934400 37 H 4.817357 2.737932 2.724185 4.589582 2.159709 38 H 6.862702 5.071777 4.650708 2.671082 3.405947 39 H 6.184731 5.877935 4.636272 2.673106 3.405342 40 H 3.772836 4.023321 2.683259 4.600322 2.149140 41 H 4.929959 7.191078 6.352623 9.895161 7.004763 42 H 7.641058 10.040347 9.644634 14.016554 10.657954 43 H 6.484417 8.709544 8.627262 13.634107 9.850252 44 H 3.351605 5.078096 4.946090 9.820986 6.065577 45 H 2.564228 3.917458 3.498405 8.054300 4.423336 46 H 2.756047 4.794578 4.179188 8.561103 5.074710 47 H 2.696660 4.495622 4.398064 9.428289 5.583275 48 H 3.437404 5.712069 5.401926 10.235686 6.524950 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043168 9.094188 9.062684 7.972179 6.755459 27 C 8.751708 9.673148 9.446131 8.242708 7.147609 28 C 10.133504 11.059488 10.815945 9.594846 8.519478 29 C 10.860040 11.885014 11.770825 10.608552 9.453290 30 C 10.304276 11.426032 11.472666 10.406420 9.166397 31 C 8.939917 10.082324 10.183430 9.165267 7.896523 32 H 7.977278 8.427367 8.140732 7.360350 6.849382 33 H 9.077002 10.046676 10.108104 9.211311 8.148998 34 H 5.175504 6.058441 5.889982 4.774802 3.598505 35 H 6.796188 8.068382 8.396181 7.547220 6.170878 36 H 2.926054 4.245386 5.259627 5.274998 4.279022 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150392 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146624 1.083824 41 H 8.344028 9.150907 8.790038 7.531578 6.537534 42 H 11.939720 12.955288 12.815459 11.634108 10.498752 43 H 11.007177 12.180937 12.313812 11.297212 10.025322 44 H 7.008917 8.169835 8.492947 7.736992 6.502717 45 H 5.355593 6.449348 6.740527 6.029432 4.845737 46 H 6.432130 7.417498 7.287111 6.130096 4.898557 47 H 6.784370 7.936843 8.077416 7.109333 5.797394 48 H 7.829516 8.930536 8.921481 7.809960 6.527723 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431859 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555768 5.486427 6.282378 7.062415 7.116596 33 H 3.026013 3.484119 3.852058 3.854830 3.435914 34 H 3.200846 3.615027 5.001345 5.883095 5.640079 35 H 2.739865 4.020295 4.968304 5.018286 4.062168 36 H 7.288108 8.332775 9.610358 10.006592 9.160147 37 H 8.325706 9.172540 10.535571 11.145385 10.466061 38 H 10.066715 10.690407 12.076604 12.870378 12.364812 39 H 8.213278 8.302457 9.607617 10.716233 10.653843 40 H 5.948216 6.225149 7.577976 8.564193 8.370338 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382247 2.167261 1.083660 44 H 2.734894 3.973918 4.898680 4.949041 4.018687 45 H 3.456499 4.470857 5.686998 6.109058 5.412056 46 H 3.350397 3.701923 4.812324 5.528512 5.299703 47 H 4.010669 4.736858 5.666154 6.000053 5.444446 48 H 2.669737 3.181402 3.947201 4.292495 3.923317 31 32 33 34 35 31 C 0.000000 32 H 6.411539 0.000000 33 H 2.987869 4.162497 0.000000 34 H 4.436404 4.881008 4.865398 0.000000 35 H 2.792149 7.124610 4.746484 3.537608 0.000000 36 H 7.798885 8.815361 8.533834 5.318132 5.198803 37 H 9.084053 8.440422 9.244487 5.702682 6.800878 38 H 11.008034 9.191819 10.887741 7.081063 8.937805 39 H 9.484279 7.399881 9.493958 5.053156 8.091922 40 H 7.156012 6.464199 7.559702 2.810590 5.629112 41 H 3.371465 5.128751 4.055770 3.180201 4.515089 42 H 3.388367 7.825357 4.616162 6.935453 6.025880 43 H 2.133800 7.914547 3.969322 6.558044 4.529359 44 H 2.787702 5.163009 2.714193 3.617901 2.592945 45 H 4.094694 4.590171 3.807011 2.510079 3.091218 46 H 4.293681 7.291116 6.156104 2.657905 3.062331 47 H 4.447391 8.528198 6.766038 3.933991 2.517888 48 H 3.119816 7.773030 5.643910 3.751425 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309960 0.000000 38 H 4.712101 2.466652 0.000000 39 H 6.289128 4.958116 4.298251 0.000000 40 H 4.746981 4.295629 4.958571 2.481846 0.000000 41 H 8.267797 8.877827 10.191184 7.486495 5.567693 42 H 11.068914 12.228521 13.944786 11.703260 9.590505 43 H 9.643810 11.082721 13.086145 11.599312 9.274013 44 H 5.965995 7.004341 8.971556 8.267246 6.075399 45 H 4.824984 5.459928 7.269932 6.604379 4.538202 46 H 5.807191 6.867845 8.445869 6.358126 4.011344 47 H 5.388592 6.974380 8.872157 7.525472 5.128701 48 H 6.710522 8.108405 9.923092 8.076559 5.683614 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466635 5.945764 4.491574 0.000000 45 H 4.550928 7.164021 6.059298 1.779292 0.000000 46 H 3.530799 6.493097 6.136211 4.755739 4.369448 47 H 4.902373 6.922402 6.029080 4.927151 4.844577 48 H 3.520052 5.196625 4.635346 4.446888 4.747880 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367499 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1215632936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000004 0.000007 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2231 1237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2832 2382. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 -0.000000250 -0.000004366 -0.000002100 2 9 -0.000001174 -0.000001828 -0.000000487 3 9 0.000001908 0.000004339 0.000001564 4 8 0.000000710 0.000001332 0.000000462 5 7 -0.000002686 0.000000925 0.000001555 6 7 -0.000003091 0.000002112 0.000001964 7 7 -0.000003985 0.000003282 0.000002784 8 7 0.000000908 -0.000001322 -0.000000747 9 7 0.000001271 0.000001571 0.000000461 10 6 -0.000003906 0.000003066 0.000002744 11 6 -0.000003453 0.000001929 0.000001929 12 6 -0.000002007 -0.000000253 0.000000452 13 6 0.000000131 -0.000000173 0.000000025 14 6 0.000000810 -0.000001561 -0.000001125 15 6 0.000002895 -0.000001187 -0.000001522 16 6 0.000000816 -0.000002177 -0.000001087 17 6 0.000000087 -0.000003928 -0.000001962 18 6 0.000000445 -0.000002205 -0.000001503 19 6 0.000000876 0.000001002 -0.000000098 20 6 0.000000529 -0.000001443 -0.000000918 21 6 -0.000000191 -0.000002245 -0.000000969 22 6 0.000000024 -0.000001549 -0.000000710 23 6 0.000000996 0.000000086 -0.000000155 24 6 0.000001713 0.000000969 0.000000006 25 6 0.000001539 0.000000128 -0.000000429 26 6 0.000000220 0.000000666 0.000000268 27 6 0.000001000 0.000002270 0.000000760 28 6 0.000001302 0.000002811 0.000000941 29 6 0.000000543 0.000001850 0.000000808 30 6 -0.000000223 0.000000328 0.000000128 31 6 -0.000000367 -0.000000301 -0.000000040 32 1 -0.000004095 0.000004194 0.000003327 33 1 -0.000003562 0.000001345 0.000001701 34 1 0.000000662 0.000000841 0.000000205 35 1 0.000000307 -0.000002461 -0.000001316 36 1 -0.000000290 -0.000004887 -0.000002320 37 1 -0.000000922 -0.000003504 -0.000001445 38 1 -0.000000622 -0.000002108 -0.000000880 39 1 0.000002339 0.000002218 0.000000321 40 1 0.000002066 0.000000797 -0.000000220 41 1 0.000001496 0.000003010 0.000001012 42 1 0.000000740 0.000002368 0.000000917 43 1 -0.000000714 -0.000000519 -0.000000038 44 1 -0.000002645 -0.000001290 0.000000210 45 1 -0.000002214 -0.000000909 0.000000202 46 1 0.000003449 -0.000000209 -0.000001140 47 1 0.000003506 -0.000002267 -0.000002203 48 1 0.000003106 -0.000000746 -0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004887 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000087 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 2.50D-11 DEPred=-1.19D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.89487686D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616924D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005406 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 0.00000 0.00000 0.00000 0.00000 3.28078 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53491 -0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 -0.00000 0.00000 -0.00000 -0.00000 2.65174 R6 1.83869 0.00000 0.00000 0.00000 0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 0.00000 0.00000 0.00000 0.00000 2.73532 R10 2.49305 -0.00000 0.00000 -0.00000 -0.00000 2.49305 R11 2.56920 0.00000 0.00000 0.00000 0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 -0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 -0.00000 0.00000 -0.00000 -0.00000 2.04172 R17 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 0.00000 0.00000 0.00000 2.92960 R19 2.06284 0.00000 0.00000 -0.00000 -0.00000 2.06283 R20 2.06295 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 0.00000 0.00000 0.00000 0.00000 2.88000 R23 2.89984 -0.00000 0.00000 0.00000 0.00000 2.89984 R24 2.84675 0.00000 0.00000 0.00000 0.00000 2.84675 R25 2.06610 0.00000 0.00000 0.00000 0.00000 2.06610 R26 2.06309 0.00000 0.00000 0.00000 0.00000 2.06309 R27 2.06403 0.00000 0.00000 -0.00000 -0.00000 2.06403 R28 2.06421 -0.00000 0.00000 -0.00000 -0.00000 2.06421 R29 2.58296 -0.00000 0.00000 -0.00000 -0.00000 2.58296 R30 2.04032 0.00000 0.00000 0.00000 0.00000 2.04032 R31 2.78619 -0.00000 0.00000 -0.00000 -0.00000 2.78619 R32 2.71867 -0.00000 0.00000 -0.00000 -0.00000 2.71867 R33 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R34 2.64529 0.00000 0.00000 0.00000 0.00000 2.64529 R35 2.61886 -0.00000 0.00000 -0.00000 -0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 -0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 -0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 R43 2.63450 0.00000 0.00000 -0.00000 -0.00000 2.63450 R44 2.63567 0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 0.00000 0.00000 0.00000 0.00000 2.62039 R46 2.04531 -0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 -0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 0.00000 0.00000 0.00000 0.00000 2.61642 R51 2.04782 0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 -0.00000 0.00000 -0.00000 -0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 -0.00000 1.87388 A3 1.91388 0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 -0.00000 0.00000 -0.00000 -0.00000 2.10638 A5 2.26040 0.00000 0.00000 0.00000 0.00000 2.26040 A6 1.78903 -0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 -0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 -0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00828 0.00000 0.00000 0.00000 0.00000 2.00829 A10 2.12359 -0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 -0.00000 0.00000 -0.00000 -0.00000 1.92699 A13 2.14270 0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 -0.00000 0.00000 -0.00000 -0.00000 1.94488 A16 1.90657 0.00000 0.00000 0.00000 0.00000 1.90658 A17 1.85650 0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 0.00000 0.00000 0.00000 0.00000 1.93007 A19 1.91876 0.00000 0.00000 -0.00000 -0.00000 1.91875 A20 1.90534 -0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 -0.00000 0.00000 -0.00000 -0.00000 1.91530 A22 1.93096 -0.00000 0.00000 0.00000 0.00000 1.93096 A23 1.86501 0.00000 0.00000 0.00000 0.00000 1.86501 A24 1.92153 0.00000 0.00000 -0.00000 -0.00000 1.92153 A25 1.90483 -0.00000 0.00000 -0.00000 -0.00000 1.90483 A26 1.92529 -0.00000 0.00000 -0.00000 -0.00000 1.92529 A27 1.93659 -0.00000 0.00000 -0.00000 -0.00000 1.93659 A28 1.92829 0.00000 0.00000 0.00000 0.00000 1.92829 A29 1.88716 0.00000 0.00000 0.00000 0.00000 1.88716 A30 1.91106 0.00000 0.00000 -0.00000 -0.00000 1.91106 A31 1.91085 0.00000 0.00000 -0.00000 -0.00000 1.91085 A32 1.88908 -0.00000 0.00000 -0.00000 -0.00000 1.88908 A33 1.91540 -0.00000 0.00000 -0.00000 -0.00000 1.91540 A34 1.92619 -0.00000 0.00000 -0.00000 -0.00000 1.92619 A35 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A36 1.90103 0.00000 0.00000 0.00000 0.00000 1.90103 A37 1.89784 0.00000 0.00000 0.00000 0.00000 1.89784 A38 1.89472 0.00000 0.00000 -0.00000 -0.00000 1.89472 A39 1.98745 0.00000 0.00000 0.00000 0.00000 1.98745 A40 2.13259 -0.00000 0.00000 -0.00000 -0.00000 2.13259 A41 2.16297 0.00000 0.00000 0.00000 0.00000 2.16297 A42 1.92616 0.00000 0.00000 0.00000 0.00000 1.92616 A43 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A44 2.24517 -0.00000 0.00000 0.00000 0.00000 2.24517 A45 1.99403 0.00000 0.00000 -0.00000 -0.00000 1.99403 A46 2.08461 -0.00000 0.00000 0.00000 0.00000 2.08461 A47 2.20444 -0.00000 0.00000 -0.00000 -0.00000 2.20444 A48 2.11160 -0.00000 0.00000 -0.00000 -0.00000 2.11160 A49 2.09050 0.00000 0.00000 0.00000 0.00000 2.09050 A50 2.08108 0.00000 0.00000 -0.00000 -0.00000 2.08108 A51 2.10562 -0.00000 0.00000 0.00000 0.00000 2.10563 A52 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A53 2.08045 0.00000 0.00000 -0.00000 -0.00000 2.08045 A54 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 A55 2.10443 -0.00000 0.00000 -0.00000 -0.00000 2.10443 A56 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A57 2.09061 -0.00000 0.00000 -0.00000 -0.00000 2.09061 A58 2.09327 -0.00000 0.00000 0.00000 0.00000 2.09327 A59 2.09930 0.00000 0.00000 0.00000 0.00000 2.09930 A60 2.08849 -0.00000 0.00000 -0.00000 -0.00000 2.08849 A61 2.09112 0.00000 0.00000 0.00000 0.00000 2.09112 A62 2.10357 -0.00000 0.00000 -0.00000 -0.00000 2.10357 A63 2.10432 -0.00000 0.00000 0.00000 0.00000 2.10432 A64 2.08205 0.00000 0.00000 0.00000 0.00000 2.08205 A65 2.09679 0.00000 0.00000 -0.00000 -0.00000 2.09679 A66 2.10525 0.00000 0.00000 0.00000 0.00000 2.10525 A67 2.12996 -0.00000 0.00000 -0.00000 -0.00000 2.12996 A68 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 A69 2.08818 0.00000 0.00000 0.00000 0.00000 2.08818 A70 2.09347 -0.00000 0.00000 -0.00000 -0.00000 2.09347 A71 2.10149 -0.00000 0.00000 -0.00000 -0.00000 2.10149 A72 2.07004 -0.00000 0.00000 0.00000 0.00000 2.07004 A73 2.07329 0.00000 0.00000 0.00000 0.00000 2.07329 A74 2.13985 -0.00000 0.00000 -0.00000 -0.00000 2.13985 A75 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 A76 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09474 A77 2.12474 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0.00000 -0.00969 D11 3.13775 0.00000 0.00000 0.00000 0.00000 3.13775 D12 -3.07408 0.00000 0.00000 -0.00000 -0.00000 -3.07408 D13 0.07335 0.00000 0.00000 0.00000 0.00000 0.07335 D14 -1.58555 0.00000 0.00000 -0.00001 -0.00001 -1.58556 D15 2.55989 0.00000 0.00000 -0.00001 -0.00001 2.55988 D16 0.50550 -0.00000 0.00000 -0.00001 -0.00001 0.50549 D17 1.47149 0.00000 0.00000 -0.00001 -0.00001 1.47148 D18 -0.66626 -0.00000 0.00000 -0.00001 -0.00001 -0.66627 D19 -2.72065 -0.00000 0.00000 -0.00001 -0.00001 -2.72066 D20 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D21 3.13136 0.00000 0.00000 0.00000 0.00000 3.13136 D22 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00196 D23 -3.13679 -0.00000 0.00000 -0.00000 -0.00000 -3.13679 D24 0.00687 -0.00000 0.00000 0.00000 0.00000 0.00687 D25 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D26 -0.00592 0.00000 0.00000 -0.00000 -0.00000 -0.00592 D27 -3.12793 0.00000 0.00000 0.00001 0.00001 -3.12792 D28 0.01200 0.00000 0.00000 0.00000 0.00000 0.01200 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0.02451 0.00000 0.00000 -0.00000 -0.00000 0.02451 D103 -0.00061 -0.00000 0.00000 0.00000 0.00000 -0.00061 D104 3.13154 0.00000 0.00000 0.00000 0.00000 3.13154 D105 -0.02332 0.00000 0.00000 0.00000 0.00000 -0.02332 D106 3.10529 0.00000 0.00000 0.00000 0.00000 3.10530 D107 -3.12983 0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 -0.00000 -0.00000 -0.00121 D109 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D110 0.00205 0.00000 0.00000 0.00000 0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 -0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D114 -0.00095 -0.00000 0.00000 -0.00000 -0.00000 -0.00095 D115 -0.00164 -0.00000 0.00000 -0.00000 -0.00000 -0.00164 D116 3.13847 -0.00000 0.00000 -0.00000 -0.00000 3.13847 D117 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D118 3.14045 -0.00000 0.00000 0.00000 0.00000 3.14045 D119 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D120 0.00037 -0.00000 0.00000 -0.00000 -0.00000 0.00037 D121 3.13041 -0.00000 0.00000 0.00000 0.00000 3.13042 D122 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D123 -0.01025 -0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 0.00000 0.00000 0.00000 0.00000 -3.13904 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 0.000054 0.000004 NO Predicted change in Energy=-5.613098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963369 7.933941 6.651617 2 9 0 -2.033473 10.791918 2.892959 3 9 0 2.330404 9.570797 -0.073294 4 8 0 1.107531 8.410818 4.416113 5 7 0 1.140011 11.152600 5.064397 6 7 0 2.168762 10.875876 5.890126 7 7 0 2.738572 12.508494 4.434609 8 7 0 -0.478885 7.355826 6.488330 9 7 0 3.707031 4.241760 12.056736 10 6 0 3.100315 11.713469 5.476473 11 6 0 1.500114 12.121369 4.200892 12 6 0 -0.086687 10.387072 5.130333 13 6 0 -0.047052 9.169783 4.171167 14 6 0 -1.327782 8.298342 4.357735 15 6 0 -1.293636 7.068930 3.440044 16 6 0 -1.457894 7.852541 5.790801 17 6 0 -2.195290 7.250082 8.027568 18 6 0 -0.874484 7.014105 7.766712 19 6 0 2.936097 4.714060 11.333934 20 6 0 0.108859 6.431829 8.698276 21 6 0 -0.140739 6.388253 10.075648 22 6 0 0.780860 5.823524 10.942994 23 6 0 1.975868 5.299598 10.436803 24 6 0 2.241318 5.347065 9.064438 25 6 0 1.310593 5.910854 8.204380 26 6 0 0.048630 9.668732 2.734308 27 6 0 1.163721 9.371484 1.952142 28 6 0 1.248218 9.869666 0.660833 29 6 0 0.260962 10.664954 0.101224 30 6 0 -0.856148 10.968339 0.872975 31 6 0 -0.940070 10.468441 2.161401 32 1 0 4.072613 11.757299 5.945568 33 1 0 0.833809 12.504621 3.439965 34 1 0 1.010893 8.011547 5.298134 35 1 0 -2.196972 8.913828 4.110625 36 1 0 -2.752117 7.042020 8.928893 37 1 0 -1.053437 6.815196 10.477726 38 1 0 0.587695 5.792758 12.009285 39 1 0 3.170567 4.941192 8.680836 40 1 0 1.505646 5.946094 7.138836 41 1 0 1.961080 8.762081 2.357462 42 1 0 0.371470 11.034082 -0.911210 43 1 0 -1.661407 11.585902 0.492851 44 1 0 -0.929896 11.037475 4.890383 45 1 0 -0.180546 10.044657 6.162651 46 1 0 -0.400393 6.477150 3.649355 47 1 0 -2.176706 6.447470 3.604239 48 1 0 -1.274017 7.375114 2.391684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812510 0.000000 3 F 8.713653 5.416015 0.000000 4 O 4.668738 4.225582 4.795388 0.000000 5 N 5.451308 3.862154 5.505906 2.817569 0.000000 6 N 5.964362 5.162252 6.106696 3.061933 1.347863 7 N 7.638965 5.300542 5.396096 4.410395 2.188717 8 N 2.556079 5.210583 7.473494 2.814926 4.366223 9 N 9.345680 12.642499 13.320336 9.083918 10.160812 10 C 7.241136 5.820617 5.998643 4.000381 2.080186 11 C 6.592669 3.995544 5.046133 3.737463 1.346785 12 C 4.075225 2.993279 5.795374 2.416992 1.447469 13 C 4.023039 2.865486 4.881450 1.403242 2.477608 14 C 2.840744 2.976825 5.885191 2.438608 3.838770 15 C 3.721620 3.835010 5.633520 2.918729 5.023696 16 C 1.736112 4.167579 7.189660 2.963587 4.262295 17 C 1.717803 6.239791 9.565123 5.029766 5.927416 18 C 2.540271 6.274440 8.847241 4.135904 5.337400 19 C 8.191180 11.527665 12.412881 8.053938 9.164487 20 C 3.985440 7.569787 9.577516 4.821894 6.045993 21 C 4.698976 8.635145 10.919531 6.138346 7.032209 22 C 6.073633 9.869573 11.738898 7.028583 7.942666 23 C 6.757474 10.156278 11.350374 6.832453 7.988682 24 C 6.293043 9.274018 10.067074 5.681459 7.135645 25 C 4.977017 7.951023 9.107969 4.543350 6.112651 26 C 5.237075 2.371049 3.619214 2.352039 2.970234 27 C 6.417513 3.622820 2.345904 2.645220 3.585954 28 C 7.574562 4.074608 1.341414 4.031149 4.587920 29 C 7.795023 3.615845 2.347386 4.941262 5.063952 30 C 6.858619 2.344687 3.605920 4.790697 4.646141 31 C 5.538905 1.354749 4.061480 3.675624 3.636233 32 H 8.038756 6.894539 6.636473 4.725450 3.121262 33 H 6.754582 3.384358 4.815610 4.217465 2.135532 34 H 4.199130 4.773206 5.746704 0.972994 3.152383 35 H 2.829166 2.244251 6.199510 3.356499 4.130041 36 H 2.454819 7.142177 10.642655 6.093905 6.854185 37 H 4.420242 8.619947 11.417869 6.630154 7.275192 38 H 6.774904 10.722385 12.778863 8.048648 8.790019 39 H 7.120354 9.737173 9.938506 5.872161 7.468826 40 H 4.915385 7.350840 8.113785 3.694127 5.616466 41 H 6.586029 4.512588 2.588242 2.256097 3.703543 42 H 8.827705 4.507116 2.584710 5.983617 6.025992 43 H 7.277522 2.555261 4.507296 5.756749 5.379100 44 H 4.107174 2.295188 6.117090 3.357882 2.080396 45 H 3.526799 3.831792 6.739171 2.716426 2.043910 46 H 4.207691 4.675073 5.557519 2.569207 5.122013 47 H 3.480654 4.404618 6.602534 3.911534 5.938933 48 H 4.616625 3.535901 4.887636 3.292836 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.260234 0.000000 8 N 4.445069 6.412472 0.000000 9 N 9.187210 11.285992 7.630625 0.000000 10 C 1.319265 1.359560 5.729187 9.974688 0.000000 11 C 2.202693 1.318434 5.644396 11.343412 2.086656 12 C 2.429664 3.600910 3.344612 10.006609 3.469311 13 C 3.282591 4.356156 2.974250 10.027998 4.252067 14 C 4.606270 5.853762 2.479597 10.053846 5.702868 15 C 5.699468 6.843736 3.168309 10.356010 6.710111 16 C 4.722611 6.413072 1.300666 8.886851 5.981876 17 C 6.063002 8.056255 2.307917 7.753812 7.380605 18 C 5.262717 7.371933 1.381134 6.861521 6.567209 19 C 8.257834 10.411192 6.490062 1.157518 9.128447 20 C 5.646101 7.875285 2.466389 5.387253 6.872012 21 C 6.556764 8.807333 3.730870 4.830888 7.746920 22 C 7.279011 9.533128 4.876365 3.507831 8.363861 23 C 7.197524 9.411495 5.083731 2.596176 8.185780 24 C 6.375677 8.542168 4.250994 3.510536 7.358156 25 C 5.544698 7.731699 2.869669 4.834194 6.656946 26 C 3.988903 4.265098 4.440776 11.390504 4.584015 27 C 4.333707 4.299260 5.228579 11.614014 4.653622 28 C 5.404199 4.840037 6.577386 12.945489 5.479075 29 C 6.098817 5.321223 7.231378 14.002395 6.168841 30 C 5.859218 5.289549 6.687660 13.825556 6.115637 31 C 4.871779 4.781391 5.350082 12.581127 5.372569 32 H 2.098720 2.151035 6.354816 9.693470 1.080432 33 H 3.230820 2.148826 6.125829 12.279210 3.148068 34 H 3.145710 4.894189 2.016427 8.195069 4.254611 35 H 5.106456 6.114425 3.321547 10.946513 6.145306 36 H 6.938848 8.957042 3.349986 7.703600 8.245763 37 H 6.922266 9.127554 4.066653 5.637190 8.139979 38 H 8.110608 10.349063 5.836242 3.483978 9.167645 39 H 6.634164 8.687987 4.894490 3.489083 7.492437 40 H 5.128522 7.204030 2.519695 5.651247 6.210397 41 H 4.122011 4.353693 4.999505 10.842397 4.442609 42 H 7.036581 6.029498 8.306977 15.014301 6.979302 43 H 6.656193 5.979000 7.432205 14.713259 6.893965 44 H 3.259952 3.978604 4.038736 10.910520 4.128325 45 H 2.506879 4.192597 2.724865 9.139317 3.744305 46 H 5.565105 6.844475 2.972879 9.620392 6.558380 47 H 6.612046 7.847643 3.467808 10.532248 7.686544 48 H 6.028860 6.828324 4.173143 11.315564 6.889994 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332636 1.550279 0.000000 14 C 4.757849 2.549513 1.560284 0.000000 15 C 5.823321 3.914572 2.549921 1.534528 0.000000 16 C 5.431438 2.956396 2.519686 1.506435 2.483362 17 C 7.213106 4.762445 4.813731 3.913961 4.678800 18 C 6.666178 4.352933 4.273118 3.670950 4.347270 19 C 10.383187 8.933362 8.947507 8.927211 9.260106 20 C 7.384641 5.330329 5.292959 4.938431 5.479224 21 C 8.371008 6.360002 6.527525 6.144269 6.769323 22 C 9.253978 7.440809 7.598718 7.344163 7.883453 23 C 9.254701 7.635126 7.637325 7.540666 7.923057 24 C 8.372255 6.804297 6.617696 6.603147 6.862545 25 C 7.391505 5.607022 5.360096 5.240019 5.551761 26 C 3.205168 2.505047 1.524031 2.531402 3.009770 27 C 3.568179 3.563122 2.535888 3.625755 3.681604 28 C 4.203051 4.693199 3.806574 4.771993 4.693523 29 C 4.523706 5.048764 4.346820 5.122777 5.147415 30 C 4.237509 4.365208 3.842853 4.415300 4.688990 31 C 3.584158 3.090217 2.554047 3.111837 3.649193 32 H 3.129567 4.454425 5.178356 6.606804 7.553481 33 H 1.081597 2.861585 3.525864 4.817422 5.837187 34 H 4.281812 2.622205 1.931531 2.536927 3.106747 35 H 4.895397 2.768313 2.165950 1.093334 2.160867 36 H 8.138504 5.720398 5.872028 4.950006 5.679380 37 H 8.606668 6.502885 6.806583 6.303116 7.046350 38 H 10.092316 8.299548 8.558230 8.276063 8.865660 39 H 8.626427 7.271408 6.969301 7.084828 7.205711 40 H 6.838535 5.127562 4.648666 4.614748 4.772609 41 H 3.859474 3.810874 2.736483 3.877210 3.825169 42 H 5.346926 6.093339 5.429671 6.175234 6.117877 43 H 4.902193 5.042140 4.687620 5.084947 5.405945 44 H 2.748667 1.091605 2.187456 2.818666 4.240889 45 H 3.314491 1.091668 2.179274 2.761067 4.184079 46 H 5.981080 4.192755 2.765395 2.163005 1.091741 47 H 6.787351 4.713556 3.502546 2.171211 1.092239 48 H 5.787570 4.240500 2.809420 2.172694 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366843 0.000000 19 C 7.738446 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026312 2.502250 3.721979 1.400483 22 C 5.972773 4.403663 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538797 4.937618 3.764483 2.456426 2.420365 25 C 4.154520 3.757128 2.486619 3.724069 1.399826 26 C 3.861388 6.237279 5.764051 10.336335 6.786022 27 C 4.890333 7.259070 6.597025 10.623132 7.434018 28 C 6.140717 8.543345 7.946925 11.972648 8.815745 29 C 6.575364 8.973374 8.566075 12.990122 9.583933 30 C 5.852804 8.173551 7.947322 12.764357 9.096511 31 C 4.503734 6.807740 6.584546 11.500997 7.754045 32 H 6.771824 7.996020 7.091419 8.940547 7.186750 33 H 5.693872 7.604716 7.196163 11.288366 8.065617 34 H 2.522482 4.278931 3.262425 7.142179 3.856182 35 H 2.120273 4.255642 4.327227 9.806256 5.702957 36 H 3.489925 1.079692 2.208382 6.599955 2.934400 37 H 4.817358 2.737924 2.724185 4.589581 2.159710 38 H 6.862702 5.071773 4.650707 2.671082 3.405947 39 H 6.184731 5.877938 4.636272 2.673106 3.405342 40 H 3.772838 4.023327 2.683262 4.600321 2.149141 41 H 4.929956 7.191081 6.352624 9.895160 7.004764 42 H 7.641056 10.040352 9.644634 14.016546 10.657951 43 H 6.484418 8.709553 8.627261 13.634088 9.850244 44 H 3.351618 5.078139 4.946094 9.820939 6.065562 45 H 2.564228 3.917494 3.498401 8.054248 4.423311 46 H 2.756048 4.794562 4.179200 8.561157 5.074741 47 H 2.696659 4.495595 4.398073 9.428344 5.583303 48 H 3.437404 5.712054 5.401934 10.235727 6.524970 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043176 9.094191 9.062672 7.972153 6.755435 27 C 8.751722 9.673159 9.446127 8.242688 7.147588 28 C 10.133518 11.059499 10.815942 9.594829 8.519460 29 C 10.860049 11.885020 11.770817 10.608531 9.453271 30 C 10.304281 11.426032 11.472653 10.406396 9.166375 31 C 8.939920 10.082322 10.183414 9.165240 7.896498 32 H 7.977252 8.427312 8.140604 7.360169 6.849227 33 H 9.077003 10.046656 10.108036 9.211209 8.148910 34 H 5.175518 6.058449 5.889972 4.774773 3.598472 35 H 6.796184 8.068378 8.396177 7.547216 6.170875 36 H 2.926048 4.245381 5.259627 5.275001 4.279027 37 H 1.084880 2.136477 3.387537 3.874043 3.402143 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873530 3.406841 2.153876 1.084152 2.150990 40 H 3.395726 3.874526 3.393473 2.146623 1.083823 41 H 8.344046 9.150923 8.790038 7.531560 6.537514 42 H 11.939730 12.955295 12.815452 11.634090 10.498734 43 H 11.007179 12.180934 12.313796 11.297187 10.025300 44 H 7.008924 8.169827 8.492908 7.736931 6.502663 45 H 5.355597 6.449337 6.740481 6.029358 4.845667 46 H 6.432151 7.417530 7.287160 6.130158 4.898614 47 H 6.784380 7.936866 8.077464 7.109402 5.797458 48 H 7.829529 8.930557 8.921517 7.810007 6.527764 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383368 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555784 5.486457 6.282419 7.062453 7.116624 33 H 3.026008 3.484108 3.852051 3.854831 3.435922 34 H 3.200846 3.615030 5.001349 5.883097 5.640079 35 H 2.739865 4.020294 4.968302 5.018285 4.062168 36 H 7.288120 8.332782 9.610363 10.006600 9.160159 37 H 8.325728 9.172567 10.535596 11.145406 10.466077 38 H 10.066726 10.690426 12.076624 12.870391 12.364819 39 H 8.213240 8.302423 9.607587 10.716201 10.653808 40 H 5.948176 6.225110 7.577942 8.564161 8.370306 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906175 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734892 3.973918 4.898679 4.949036 4.018680 45 H 3.456498 4.470862 5.687002 6.109058 5.412052 46 H 3.350392 3.701912 4.812312 5.528501 5.299696 47 H 4.010665 4.736849 5.666142 6.000042 5.444441 48 H 2.669732 3.181392 3.947189 4.292483 3.923309 31 32 33 34 35 31 C 0.000000 32 H 6.411556 0.000000 33 H 2.987875 4.162497 0.000000 34 H 4.436403 4.880979 4.865373 0.000000 35 H 2.792150 7.124608 4.746495 3.537611 0.000000 36 H 7.798899 8.815386 8.533886 5.318143 5.198803 37 H 9.084069 8.440452 9.244529 5.702709 6.800875 38 H 11.008038 9.191794 10.887742 7.081079 8.937801 39 H 9.484241 7.399641 9.493819 5.053112 8.091918 40 H 7.155976 6.464001 7.559582 2.810526 5.629110 41 H 3.371464 5.128782 4.055756 3.180206 4.515087 42 H 3.388367 7.825401 4.616164 6.935455 6.025878 43 H 2.133801 7.914573 3.969336 6.558044 4.529360 44 H 2.787695 5.163008 2.714200 3.617895 2.592949 45 H 4.094688 4.590166 3.807014 2.510071 3.091207 46 H 4.293677 7.291114 6.156094 2.657926 3.062331 47 H 4.447388 8.528194 6.766038 3.934007 2.517888 48 H 3.119811 7.773036 5.643905 3.751441 2.484803 36 37 38 39 40 36 H 0.000000 37 H 2.309945 0.000000 38 H 4.712093 2.466652 0.000000 39 H 6.289133 4.958116 4.298252 0.000000 40 H 4.746989 4.295630 4.958571 2.481845 0.000000 41 H 8.267802 8.877858 10.191210 7.486462 5.567651 42 H 11.068920 12.228542 13.944800 11.703230 9.590475 43 H 9.643823 11.082734 13.086147 11.599277 9.273983 44 H 5.966047 7.004378 8.971561 8.267163 6.075324 45 H 4.825029 5.459966 7.269936 6.604284 4.538105 46 H 5.807168 6.867852 8.445895 6.358201 4.011418 47 H 5.388556 6.974366 8.872168 7.525559 5.128789 48 H 6.710502 8.108406 9.923108 8.076616 5.683667 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466637 5.945759 4.491566 0.000000 45 H 4.550937 7.164021 6.059292 1.779292 0.000000 46 H 3.530786 6.493085 6.136206 4.755743 4.369451 47 H 4.902362 6.922391 6.029076 4.927155 4.844573 48 H 3.520042 5.196612 4.635339 4.446887 4.747877 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367493 0.0722982 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1221354787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-10120.chk" B after Tr= 0.000023 -0.000023 0.000025 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1133. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2401 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2420 619. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000386 -0.000004317 -0.000002199 2 9 -0.000001215 -0.000001800 -0.000000657 3 9 0.000002137 0.000004369 0.000001427 4 8 0.000000741 0.000001163 0.000000232 5 7 -0.000003211 0.000001458 0.000001105 6 7 -0.000002753 0.000001886 0.000001810 7 7 -0.000004073 0.000002909 0.000002882 8 7 0.000000579 -0.000001338 -0.000000928 9 7 0.000001108 0.000001600 0.000000268 10 6 -0.000003483 0.000003539 0.000002935 11 6 -0.000003914 0.000001551 0.000002233 12 6 -0.000001936 -0.000000750 0.000000368 13 6 -0.000000351 0.000000464 0.000000063 14 6 0.000001255 -0.000001568 -0.000000967 15 6 0.000002842 -0.000001079 -0.000001291 16 6 0.000000249 -0.000002332 -0.000001458 17 6 -0.000000086 -0.000003878 -0.000001839 18 6 0.000000466 -0.000002343 -0.000001067 19 6 0.000001178 0.000000849 0.000000247 20 6 0.000000670 -0.000001455 -0.000000836 21 6 -0.000000118 -0.000002281 -0.000001226 22 6 0.000000286 -0.000001533 -0.000000872 23 6 0.000000823 0.000000149 -0.000000187 24 6 0.000001466 0.000000915 0.000000132 25 6 0.000001418 0.000000188 -0.000000316 26 6 0.000000327 0.000000588 0.000000197 27 6 0.000001146 0.000002171 0.000000796 28 6 0.000000789 0.000002870 0.000001278 29 6 0.000000788 0.000001869 0.000000550 30 6 -0.000000191 0.000000182 0.000000328 31 6 -0.000000424 -0.000000258 -0.000000018 32 1 -0.000004015 0.000004245 0.000003356 33 1 -0.000003403 0.000001329 0.000001747 34 1 0.000000683 0.000000891 0.000000183 35 1 0.000000336 -0.000002436 -0.000001357 36 1 -0.000000236 -0.000004872 -0.000002320 37 1 -0.000000905 -0.000003388 -0.000001414 38 1 -0.000000546 -0.000002062 -0.000000861 39 1 0.000002311 0.000002131 0.000000360 40 1 0.000002023 0.000000757 -0.000000317 41 1 0.000001518 0.000003097 0.000001033 42 1 0.000000717 0.000002351 0.000000988 43 1 -0.000000750 -0.000000549 -0.000000040 44 1 -0.000002596 -0.000001232 0.000000091 45 1 -0.000002144 -0.000000737 0.000000367 46 1 0.000003472 -0.000000182 -0.000001219 47 1 0.000003483 -0.000002325 -0.000002208 48 1 0.000003153 -0.000000807 -0.000001379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004872 RMS 0.000001855 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 0.000000104 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= 2.59D-11 DEPred=-5.61D-11 R=-4.62D-01 Trust test=-4.62D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.60614234D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616933D-03 Quartic linear search produced a step of -0.67868. Iteration 1 RMS(Cart)= 0.00004020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28078 -0.00000 -0.00000 -0.00000 -0.00000 3.28077 R2 3.24618 0.00000 0.00000 -0.00000 0.00000 3.24618 R3 2.56010 -0.00000 -0.00000 0.00000 -0.00000 2.56010 R4 2.53490 0.00000 0.00000 0.00000 0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 -0.00000 0.00000 -0.00000 1.83869 R7 2.54709 0.00000 0.00000 0.00000 0.00000 2.54709 R8 2.54505 -0.00000 -0.00000 -0.00000 -0.00000 2.54505 R9 2.73532 -0.00000 -0.00000 0.00000 0.00000 2.73532 R10 2.49305 0.00000 0.00000 -0.00000 0.00000 2.49305 R11 2.56920 -0.00000 -0.00000 0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 0.00000 0.00000 2.49148 R13 2.45790 0.00000 0.00000 0.00000 0.00000 2.45790 R14 2.60997 0.00000 0.00000 -0.00000 -0.00000 2.60997 R15 2.18739 -0.00000 -0.00000 0.00000 -0.00000 2.18739 R16 2.04172 0.00000 0.00000 0.00000 0.00000 2.04172 R17 2.04392 -0.00000 -0.00000 0.00000 0.00000 2.04392 R18 2.92960 -0.00000 -0.00000 -0.00000 -0.00000 2.92960 R19 2.06283 0.00000 0.00000 0.00000 0.00000 2.06284 R20 2.06295 0.00000 0.00000 -0.00000 0.00000 2.06295 R21 2.94851 -0.00000 0.00000 -0.00000 -0.00000 2.94851 R22 2.88000 -0.00000 -0.00000 -0.00000 -0.00000 2.88000 R23 2.89984 -0.00000 -0.00000 -0.00000 -0.00000 2.89984 R24 2.84675 0.00000 -0.00000 -0.00000 -0.00000 2.84675 R25 2.06610 0.00000 -0.00000 0.00000 -0.00000 2.06610 R26 2.06309 -0.00000 -0.00000 -0.00000 -0.00000 2.06309 R27 2.06403 0.00000 0.00000 0.00000 0.00000 2.06403 R28 2.06421 0.00000 0.00000 -0.00000 0.00000 2.06421 R29 2.58296 -0.00000 0.00000 0.00000 0.00000 2.58296 R30 2.04032 -0.00000 -0.00000 0.00000 -0.00000 2.04032 R31 2.78619 0.00000 0.00000 -0.00000 0.00000 2.78619 R32 2.71867 0.00000 0.00000 -0.00000 0.00000 2.71867 R33 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R34 2.64529 -0.00000 -0.00000 -0.00000 -0.00000 2.64529 R35 2.61886 0.00000 0.00000 -0.00000 0.00000 2.61886 R36 2.05013 0.00000 0.00000 0.00000 0.00000 2.05013 R37 2.64479 -0.00000 -0.00000 -0.00000 -0.00000 2.64479 R38 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 R39 2.64299 -0.00000 -0.00000 -0.00000 -0.00000 2.64299 R40 2.62107 0.00000 0.00000 -0.00000 -0.00000 2.62107 R41 2.04875 -0.00000 -0.00000 -0.00000 -0.00000 2.04875 R42 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 -0.00000 0.00000 2.63450 R44 2.63567 0.00000 0.00000 0.00000 0.00000 2.63567 R45 2.62039 -0.00000 -0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 -0.00000 -0.00000 -0.00000 -0.00000 2.04531 R47 2.61870 -0.00000 -0.00000 -0.00000 -0.00000 2.61870 R48 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R49 2.04710 -0.00000 -0.00000 0.00000 -0.00000 2.04710 R50 2.61642 -0.00000 -0.00000 0.00000 -0.00000 2.61642 R51 2.04782 0.00000 0.00000 0.00000 0.00000 2.04782 A1 1.56156 0.00000 0.00000 -0.00000 0.00000 1.56156 A2 1.87388 -0.00000 0.00000 -0.00000 0.00000 1.87388 A3 1.91388 -0.00000 -0.00000 -0.00000 -0.00000 1.91388 A4 2.10638 0.00000 0.00000 -0.00000 0.00000 2.10639 A5 2.26040 -0.00000 -0.00000 0.00000 -0.00000 2.26040 A6 1.78903 0.00000 0.00000 0.00000 0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 0.00000 1.78654 A8 1.95550 0.00000 0.00000 -0.00000 -0.00000 1.95550 A9 2.00829 -0.00000 -0.00000 0.00000 -0.00000 2.00828 A10 2.12359 0.00000 0.00000 -0.00000 0.00000 2.12359 A11 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A12 1.92699 0.00000 0.00000 -0.00000 0.00000 1.92699 A13 2.14270 0.00000 0.00000 0.00000 0.00000 2.14270 A14 2.21347 -0.00000 -0.00000 -0.00000 -0.00000 2.21347 A15 1.94488 0.00000 0.00000 -0.00000 0.00000 1.94489 A16 1.90658 -0.00000 -0.00000 0.00000 -0.00000 1.90657 A17 1.85649 -0.00000 0.00000 -0.00000 -0.00000 1.85649 A18 1.93007 -0.00000 -0.00000 0.00000 -0.00000 1.93007 A19 1.91875 0.00000 0.00000 -0.00000 0.00000 1.91875 A20 1.90534 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 0.000204 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.405037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963346 7.934005 6.651641 2 9 0 -2.033480 10.791897 2.892943 3 9 0 2.330427 9.570808 -0.073278 4 8 0 1.107542 8.410837 4.416126 5 7 0 1.139988 11.152629 5.064387 6 7 0 2.168750 10.875922 5.890109 7 7 0 2.738525 12.508545 4.434585 8 7 0 -0.478882 7.355813 6.488332 9 7 0 3.707006 4.241676 12.056718 10 6 0 3.100287 11.713528 5.476448 11 6 0 1.500071 12.121402 4.200877 12 6 0 -0.086697 10.387083 5.130331 13 6 0 -0.047047 9.169789 4.171171 14 6 0 -1.327769 8.298336 4.357739 15 6 0 -1.293601 7.068915 3.440062 16 6 0 -1.457885 7.852549 5.790808 17 6 0 -2.195273 7.250139 8.027590 18 6 0 -0.874476 7.014119 7.766723 19 6 0 2.936077 4.713992 11.333921 20 6 0 0.108859 6.431822 8.698281 21 6 0 -0.140721 6.388272 10.075657 22 6 0 0.780872 5.823523 10.942996 23 6 0 1.975855 5.299551 10.436797 24 6 0 2.241287 5.346993 9.064426 25 6 0 1.310569 5.910801 8.204375 26 6 0 0.048636 9.668731 2.734309 27 6 0 1.163735 9.371491 1.952152 28 6 0 1.248233 9.869668 0.660840 29 6 0 0.260973 10.664942 0.101222 30 6 0 -0.856146 10.968319 0.872964 31 6 0 -0.940069 10.468427 2.161393 32 1 0 4.072587 11.757374 5.945536 33 1 0 0.833756 12.504642 3.439954 34 1 0 1.010898 8.011556 5.298141 35 1 0 -2.196965 8.913809 4.110615 36 1 0 -2.752096 7.042103 8.928924 37 1 0 -1.053400 6.815251 10.477742 38 1 0 0.587720 5.792777 12.009291 39 1 0 3.170518 4.941085 8.680817 40 1 0 1.505609 5.946023 7.138827 41 1 0 1.961098 8.762100 2.357479 42 1 0 0.371482 11.034066 -0.911214 43 1 0 -1.661409 11.585871 0.492833 44 1 0 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6.239778 9.565121 5.029760 5.927392 18 C 2.540271 6.274442 8.847241 4.135906 5.337411 19 C 8.191180 11.527686 12.412884 8.053949 9.164554 20 C 3.985440 7.569796 9.577518 4.821900 6.046026 21 C 4.698977 8.635151 10.919523 6.138340 7.032222 22 C 6.073634 9.869583 11.738892 7.028581 7.942694 23 C 6.757474 10.156296 11.350376 6.832462 7.988741 24 C 6.293042 9.274040 10.067086 5.681480 7.135727 25 C 4.977016 7.951042 9.107980 4.543372 6.112723 26 C 5.237060 2.371049 3.619214 2.352039 2.970229 27 C 6.417504 3.622820 2.345904 2.645219 3.585948 28 C 7.574554 4.074608 1.341414 4.031148 4.587911 29 C 7.795013 3.615845 2.347386 4.941262 5.063942 30 C 6.858604 2.344686 3.605920 4.790697 4.646132 31 C 5.538886 1.354749 4.061480 3.675624 3.636226 32 H 8.038724 6.894529 6.636439 4.725453 3.121263 33 H 6.754527 3.384340 4.815621 4.217477 2.135532 34 H 4.199118 4.773208 5.746701 0.972994 3.152404 35 H 2.829163 2.244252 6.199508 3.356499 4.130042 36 H 2.454819 7.142159 10.642652 6.093898 6.854152 37 H 4.420244 8.619944 11.417854 6.630139 7.275178 38 H 6.774906 10.722392 12.778851 8.048640 8.790035 39 H 7.120352 9.737201 9.938525 5.872192 7.468929 40 H 4.915382 7.350862 8.113807 3.694166 5.616558 41 H 6.586024 4.512588 2.588241 2.256096 3.703539 42 H 8.827696 4.507116 2.584710 5.983616 6.025982 43 H 7.277505 2.555261 4.507296 5.756749 5.379091 44 H 4.107113 2.295192 6.117094 3.357882 2.080396 45 H 3.526753 3.831800 6.739167 2.716422 2.043910 46 H 4.207718 4.675081 5.557530 2.569200 5.122012 47 H 3.480702 4.404625 6.602539 3.911529 5.938933 48 H 4.616652 3.535913 4.887639 3.292827 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445108 6.412506 0.000000 9 N 9.187302 11.286097 7.630624 0.000000 10 C 1.319265 1.359560 5.729227 9.974800 0.000000 11 C 2.202693 1.318435 5.644425 11.343495 2.086656 12 C 2.429664 3.600910 3.344633 10.006650 3.469312 13 C 3.282589 4.356156 2.974261 10.028014 4.252066 14 C 4.606273 5.853761 2.479594 10.053841 5.702870 15 C 5.699465 6.843734 3.168285 10.355970 6.710108 16 C 4.722618 6.413073 1.300666 8.886851 5.981882 17 C 6.062988 8.056233 2.307917 7.753813 7.380591 18 C 5.262739 7.371950 1.381134 6.861521 6.567233 19 C 8.257921 10.411289 6.490061 1.157518 9.128552 20 C 5.646149 7.875329 2.466388 5.387253 6.872064 21 C 6.556788 8.807355 3.730869 4.830888 7.746948 22 C 7.279053 9.533171 4.876364 3.507831 8.363911 23 C 7.197603 9.411578 5.083731 2.596175 8.185872 24 C 6.375783 8.542278 4.250993 3.510536 7.358277 25 C 5.544792 7.731792 2.869669 4.834194 6.657050 26 C 3.988892 4.265089 4.440783 11.390518 4.584004 27 C 4.333690 4.299250 5.228583 11.614021 4.653605 28 C 5.404179 4.840020 6.577389 12.945496 5.479051 29 C 6.098798 5.321201 7.231383 14.002406 6.168817 30 C 5.859204 5.289527 6.687666 13.825571 6.115616 31 C 4.871769 4.781374 5.350090 12.581144 5.372555 32 H 2.098721 2.151035 6.354859 9.693602 1.080432 33 H 3.230820 2.148826 6.125852 12.279283 3.148068 34 H 3.145733 4.894215 2.016432 8.195081 4.254638 35 H 5.106462 6.114422 3.321551 10.946517 6.145308 36 H 6.938825 8.957009 3.349986 7.703602 8.245738 37 H 6.922259 9.127543 4.066653 5.637190 8.139974 38 H 8.110635 10.349091 5.836241 3.483978 9.167678 39 H 6.634296 8.688128 4.894489 3.489083 7.492590 40 H 5.128640 7.204145 2.519693 5.651247 6.210525 41 H 4.121994 4.353689 4.999509 10.842401 4.442594 42 H 7.036560 6.029474 8.306982 15.014311 6.979275 43 H 6.656180 5.978976 7.432211 14.713276 6.893944 44 H 3.259953 3.978602 4.038749 10.910559 4.128326 45 H 2.506882 4.192597 2.724892 9.139358 3.744307 46 H 5.565100 6.844477 2.972849 9.620339 6.558378 47 H 6.612047 7.847641 3.467781 10.532196 7.686544 48 H 6.028853 6.828319 4.173123 11.315522 6.889987 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823321 3.914571 2.549920 1.534528 0.000000 16 C 5.431435 2.956391 2.519684 1.506435 2.483361 17 C 7.213078 4.762417 4.813720 3.913961 4.678811 18 C 6.666188 4.352935 4.273119 3.670948 4.347259 19 C 10.383263 8.933401 8.947522 8.927207 9.260068 20 C 7.384675 5.330347 5.292966 4.938429 5.479201 21 C 8.371022 6.360004 6.527524 6.144267 6.769308 22 C 9.254009 7.440822 7.598721 7.344160 7.883430 23 C 9.254767 7.635161 7.637339 7.540662 7.923023 24 C 8.372343 6.804346 6.617719 6.603143 6.862502 25 C 7.391580 5.607067 5.360118 5.240015 5.551721 26 C 3.205163 2.505047 1.524031 2.531402 3.009773 27 C 3.568178 3.563121 2.535888 3.625755 3.681608 28 C 4.203045 4.693197 3.806574 4.771994 4.693528 29 C 4.523695 5.048764 4.346820 5.122778 5.147423 30 C 4.237494 4.365210 3.842853 4.415301 4.688999 31 C 3.584146 3.090218 2.554047 3.111838 3.649200 32 H 3.129567 4.454426 5.178354 6.606806 7.553478 33 H 1.081597 2.861585 3.525867 4.817419 5.837190 34 H 4.281835 2.622214 1.931532 2.536920 3.106726 35 H 4.895393 2.768318 2.165950 1.093334 2.160867 36 H 8.138466 5.720363 5.872015 4.950007 5.679396 37 H 8.606653 6.502869 6.806572 6.303115 7.046345 38 H 10.092334 8.299553 8.558228 8.276061 8.865641 39 H 8.626541 7.271472 6.969331 7.084824 7.205660 40 H 6.838631 5.127622 4.648698 4.614743 4.772560 41 H 3.859478 3.810871 2.736483 3.877210 3.825170 42 H 5.346914 6.093339 5.429671 6.175235 6.117886 43 H 4.902177 5.042142 4.687620 5.084948 5.405954 44 H 2.748664 1.091605 2.187455 2.818662 4.240888 45 H 3.314489 1.091668 2.179275 2.761072 4.184079 46 H 5.981084 4.192752 2.765394 2.163005 1.091741 47 H 6.787350 4.713556 3.502545 2.171211 1.092239 48 H 5.787569 4.240501 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026314 2.502250 3.721979 1.400483 22 C 5.972773 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538796 4.937617 3.764483 2.456426 2.420365 25 C 4.154519 3.757128 2.486619 3.724069 1.399826 26 C 3.861387 6.237271 5.764051 10.336348 6.786027 27 C 4.890334 7.259065 6.597026 10.623140 7.434021 28 C 6.140718 8.543341 7.946925 11.972655 8.815747 29 C 6.575365 8.973368 8.566076 12.990132 9.583938 30 C 5.852803 8.173543 7.947323 12.764371 9.096516 31 C 4.503732 6.807730 6.584547 11.501013 7.754052 32 H 6.771833 7.996011 7.091448 8.940671 7.186811 33 H 5.693865 7.604685 7.196168 11.288432 8.065644 34 H 2.522477 4.278923 3.262424 7.142190 3.856187 35 H 2.120274 4.255643 4.327230 9.806260 5.702960 36 H 3.489925 1.079692 2.208382 6.599956 2.934400 37 H 4.817358 2.737927 2.724185 4.589581 2.159709 38 H 6.862703 5.071774 4.650708 2.671082 3.405947 39 H 6.184730 5.877937 4.636272 2.673106 3.405342 40 H 3.772835 4.023325 2.683260 4.600321 2.149140 41 H 4.929957 7.191079 6.352624 9.895164 7.004766 42 H 7.641056 10.040347 9.644634 14.016555 10.657955 43 H 6.484416 8.709544 8.627262 13.634104 9.850251 44 H 3.351605 5.078101 4.946089 9.820975 6.065573 45 H 2.564227 3.917465 3.498405 8.054287 4.423331 46 H 2.756046 4.794571 4.179184 8.561106 5.074709 47 H 2.696660 4.495615 4.398062 9.428295 5.583276 48 H 3.437403 5.712065 5.401924 10.235688 6.524949 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043174 9.094193 9.062683 7.972172 6.755452 27 C 8.751716 9.673156 9.446133 8.242704 7.147603 28 C 10.133512 11.059496 10.815947 9.594843 8.519473 29 C 10.860047 11.885020 11.770826 10.608547 9.453285 30 C 10.304281 11.426036 11.472665 10.406414 9.166391 31 C 8.939921 10.082327 10.183427 9.165260 7.896515 32 H 7.977288 8.427372 8.140712 7.360308 6.849344 33 H 9.077012 10.046681 10.108092 9.211286 8.148975 34 H 5.175513 6.058448 5.889982 4.774794 3.598495 35 H 6.796190 8.068383 8.396181 7.547219 6.170877 36 H 2.926050 4.245384 5.259628 5.275001 4.279026 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344038 9.150917 8.790042 7.531574 6.537529 42 H 11.939727 12.955295 12.815460 11.634104 10.498747 43 H 11.007181 12.180940 12.313810 11.297206 10.025315 44 H 7.008923 8.169837 8.492938 7.736974 6.502700 45 H 5.355601 6.449351 6.740517 6.029410 4.845716 46 H 6.432126 7.417496 7.287113 6.130103 4.898562 47 H 6.784365 7.936840 8.077420 7.109345 5.797405 48 H 7.829514 8.930534 8.921483 7.809964 6.527727 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555771 5.486436 6.282390 7.062423 7.116600 33 H 3.026010 3.484118 3.852059 3.854830 3.435912 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739864 4.020292 4.968300 5.018283 4.062166 36 H 7.288109 8.332775 9.610357 10.006592 9.160147 37 H 8.325718 9.172553 10.535584 11.145396 10.466070 38 H 10.066724 10.690418 12.076616 12.870387 12.364819 39 H 8.213266 8.302447 9.607608 10.716224 10.653832 40 H 5.948202 6.225136 7.577964 8.564181 8.370327 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734896 3.973922 4.898684 4.949043 4.018687 45 H 3.456499 4.470859 5.687000 6.109059 5.412055 46 H 3.350399 3.701920 4.812322 5.528513 5.299707 47 H 4.010667 4.736852 5.666147 6.000049 5.444448 48 H 2.669735 3.181393 3.947193 4.292492 3.923321 31 32 33 34 35 31 C 0.000000 32 H 6.411540 0.000000 33 H 2.987867 4.162497 0.000000 34 H 4.436404 4.881006 4.865395 0.000000 35 H 2.792148 7.124611 4.746487 3.537607 0.000000 36 H 7.798886 8.815367 8.533843 5.318134 5.198803 37 H 9.084062 8.440451 9.244511 5.702695 6.800881 38 H 11.008040 9.191836 10.887755 7.081073 8.937807 39 H 9.484267 7.399817 9.493919 5.053142 8.091919 40 H 7.155999 6.464142 7.559665 2.810567 5.629109 41 H 3.371464 5.128762 4.055770 3.180203 4.515085 42 H 3.388367 7.825368 4.616163 6.935453 6.025876 43 H 2.133801 7.914549 3.969321 6.558044 4.529358 44 H 2.787702 5.163009 2.714197 3.617900 2.592949 45 H 4.094693 4.590169 3.807013 2.510077 3.091220 46 H 4.293686 7.291111 6.156102 2.657899 3.062331 47 H 4.447393 8.528194 6.766037 3.933987 2.517888 48 H 3.119821 7.773026 5.643909 3.751419 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309949 0.000000 38 H 4.712096 2.466652 0.000000 39 H 6.289132 4.958116 4.298251 0.000000 40 H 4.746987 4.295629 4.958571 2.481845 0.000000 41 H 8.267798 8.877842 10.191198 7.486485 5.567679 42 H 11.068913 12.228532 13.944795 11.703251 9.590495 43 H 9.643810 11.082729 13.086150 11.599301 9.274002 44 H 5.966000 7.004357 8.971564 8.267220 6.075373 45 H 4.824992 5.459949 7.269942 6.604348 4.538168 46 H 5.807183 6.867838 8.445865 6.358135 4.011355 47 H 5.388584 6.974369 8.872150 7.525489 5.128720 48 H 6.710518 8.108401 9.923090 8.076565 5.683620 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466640 5.945766 4.491573 0.000000 45 H 4.550932 7.164022 6.059297 1.779292 0.000000 46 H 3.530792 6.493098 6.136217 4.755740 4.369445 47 H 4.902363 6.922398 6.029083 4.927153 4.844576 48 H 3.520039 5.196622 4.635353 4.446891 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722977 0.0649762 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.1217346635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ One-electron integrals 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-10120.chk" B after Tr= -0.000045 0.000012 -0.000008 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. B after Tr= -0.000036 0.000018 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2771. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1107 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2771. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1359 732. Error on total polarization charges = 0.00610 SCF Done: E(RM062X) = -1794.87278499 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 0.000000062 -0.000004442 -0.000002153 2 9 -0.000001197 -0.000001867 -0.000000569 3 9 0.000001983 0.000004369 0.000001535 4 8 0.000000732 0.000001235 0.000000378 5 7 -0.000002901 0.000001011 0.000001433 6 7 -0.000003027 0.000001982 0.000001862 7 7 -0.000004034 0.000003134 0.000002882 8 7 0.000000792 -0.000001205 -0.000000989 9 7 0.000001197 0.000001556 0.000000368 10 6 -0.000003743 0.000003359 0.000002754 11 6 -0.000003494 0.000001836 0.000002033 12 6 -0.000001946 -0.000000358 0.000000420 13 6 -0.000000017 0.000000020 -0.000000026 14 6 0.000000876 -0.000001599 -0.000001020 15 6 0.000002774 -0.000001172 -0.000001472 16 6 0.000000537 -0.000002235 -0.000001331 17 6 -0.000000060 -0.000003855 -0.000001909 18 6 0.000000392 -0.000002303 -0.000001154 19 6 0.000001146 0.000000893 0.000000197 20 6 0.000000586 -0.000001425 -0.000000871 21 6 -0.000000182 -0.000002266 -0.000001024 22 6 -0.000000031 -0.000001422 -0.000000727 23 6 0.000000911 0.000000102 -0.000000242 24 6 0.000001640 0.000000902 -0.000000065 25 6 0.000001529 0.000000181 -0.000000410 26 6 0.000000237 0.000000697 0.000000254 27 6 0.000001024 0.000002234 0.000000793 28 6 0.000001199 0.000002812 0.000001030 29 6 0.000000573 0.000001871 0.000000723 30 6 -0.000000220 0.000000256 0.000000217 31 6 -0.000000362 -0.000000286 -0.000000008 32 1 -0.000004096 0.000004211 0.000003329 33 1 -0.000003527 0.000001332 0.000001712 34 1 0.000000754 0.000000902 0.000000228 35 1 0.000000392 -0.000002426 -0.000001278 36 1 -0.000000249 -0.000004881 -0.000002327 37 1 -0.000000885 -0.000003457 -0.000001425 38 1 -0.000000579 -0.000002086 -0.000000832 39 1 0.000002352 0.000002142 0.000000328 40 1 0.000002046 0.000000751 -0.000000285 41 1 0.000001522 0.000003038 0.000001034 42 1 0.000000740 0.000002363 0.000000937 43 1 -0.000000724 -0.000000536 -0.000000038 44 1 -0.000002613 -0.000001248 0.000000164 45 1 -0.000002226 -0.000000878 0.000000292 46 1 0.000003457 -0.000000206 -0.000001177 47 1 0.000003535 -0.000002260 -0.000002213 48 1 0.000003124 -0.000000774 -0.000001360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004881 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000026 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= -3.87D-11 DEPred=-3.41D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 0 0 0 -1 -1 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00245 0.00295 0.00386 0.00528 0.00697 Eigenvalues --- 0.00976 0.01014 0.01149 0.01393 0.01621 Eigenvalues --- 0.01713 0.01823 0.01925 0.02090 0.02106 Eigenvalues --- 0.02152 0.02161 0.02188 0.02200 0.02204 Eigenvalues --- 0.02212 0.02218 0.02234 0.02238 0.02246 Eigenvalues --- 0.02259 0.02267 0.02272 0.02302 0.02450 Eigenvalues --- 0.02487 0.02786 0.03291 0.03768 0.04562 Eigenvalues --- 0.04992 0.05107 0.05450 0.05580 0.05678 Eigenvalues --- 0.05817 0.05924 0.06603 0.06998 0.07892 Eigenvalues --- 0.08226 0.08429 0.08727 0.09637 0.12749 Eigenvalues --- 0.15426 0.15564 0.15858 0.15946 0.15976 Eigenvalues --- 0.15995 0.15999 0.16001 0.16007 0.16014 Eigenvalues --- 0.16018 0.16052 0.16160 0.16841 0.17990 Eigenvalues --- 0.18966 0.20027 0.21846 0.22037 0.22220 Eigenvalues --- 0.22926 0.23124 0.23331 0.23865 0.24467 Eigenvalues --- 0.24657 0.24723 0.24903 0.24975 0.24992 Eigenvalues --- 0.25192 0.25668 0.25995 0.26741 0.27782 Eigenvalues --- 0.29269 0.29449 0.29580 0.30641 0.32082 Eigenvalues --- 0.33276 0.34070 0.34428 0.34588 0.34660 Eigenvalues --- 0.34716 0.34903 0.35036 0.35407 0.35491 Eigenvalues --- 0.35515 0.35541 0.35563 0.35644 0.35697 Eigenvalues --- 0.35808 0.35962 0.36309 0.36504 0.38357 Eigenvalues --- 0.39110 0.39750 0.40291 0.42564 0.42586 Eigenvalues --- 0.43210 0.43931 0.45809 0.46102 0.46539 Eigenvalues --- 0.46941 0.47115 0.47300 0.47782 0.47961 Eigenvalues --- 0.48204 0.50031 0.50584 0.50999 0.53024 Eigenvalues --- 0.53717 0.54413 0.55036 0.57020 0.60707 Eigenvalues --- 0.64706 0.73099 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-1.19380761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.44616928D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28077 -0.00000 0.00000 0.00000 0.00000 3.28077 R2 3.24618 -0.00000 0.00000 -0.00000 -0.00000 3.24618 R3 2.56010 -0.00000 0.00000 0.00000 0.00000 2.56010 R4 2.53490 0.00000 0.00000 -0.00000 -0.00000 2.53490 R5 2.65174 0.00000 0.00000 0.00000 0.00000 2.65174 R6 1.83869 -0.00000 0.00000 -0.00000 -0.00000 1.83869 R7 2.54709 -0.00000 0.00000 -0.00000 -0.00000 2.54709 R8 2.54505 0.00000 0.00000 0.00000 0.00000 2.54505 R9 2.73532 -0.00000 0.00000 -0.00000 -0.00000 2.73532 R10 2.49305 0.00000 0.00000 0.00000 0.00000 2.49305 R11 2.56920 -0.00000 0.00000 -0.00000 -0.00000 2.56920 R12 2.49148 0.00000 0.00000 -0.00000 -0.00000 2.49148 R13 2.45790 -0.00000 0.00000 -0.00000 -0.00000 2.45790 R14 2.60997 0.00000 0.00000 0.00000 0.00000 2.60997 R15 2.18739 -0.00000 0.00000 0.00000 0.00000 2.18739 R16 2.04172 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2.61886 0.00000 0.00000 0.00000 0.00000 2.61886 R36 2.05013 -0.00000 0.00000 -0.00000 -0.00000 2.05013 R37 2.64479 0.00000 0.00000 0.00000 0.00000 2.64479 R38 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 R39 2.64299 0.00000 0.00000 0.00000 0.00000 2.64299 R40 2.62107 0.00000 0.00000 0.00000 0.00000 2.62107 R41 2.04875 0.00000 0.00000 0.00000 0.00000 2.04875 R42 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 R43 2.63450 -0.00000 0.00000 0.00000 0.00000 2.63450 R44 2.63567 -0.00000 0.00000 -0.00000 -0.00000 2.63567 R45 2.62039 -0.00000 0.00000 -0.00000 -0.00000 2.62039 R46 2.04531 0.00000 0.00000 0.00000 0.00000 2.04531 R47 2.61870 0.00000 0.00000 0.00000 0.00000 2.61870 R48 2.62908 0.00000 0.00000 -0.00000 -0.00000 2.62908 R49 2.04710 -0.00000 0.00000 0.00000 0.00000 2.04710 R50 2.61642 -0.00000 0.00000 -0.00000 -0.00000 2.61642 R51 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04782 A1 1.56156 0.00000 0.00000 0.00000 0.00000 1.56156 A2 1.87388 0.00000 0.00000 0.00000 0.00000 1.87388 A3 1.91388 -0.00000 0.00000 0.00000 0.00000 1.91388 A4 2.10639 0.00000 0.00000 0.00000 0.00000 2.10639 A5 2.26040 0.00000 0.00000 -0.00000 -0.00000 2.26040 A6 1.78903 0.00000 0.00000 -0.00000 -0.00000 1.78903 A7 1.78654 0.00000 0.00000 -0.00000 -0.00000 1.78654 A8 1.95550 0.00000 0.00000 0.00000 0.00000 1.95550 A9 2.00828 -0.00000 0.00000 0.00000 0.00000 2.00828 A10 2.12359 0.00000 0.00000 -0.00000 -0.00000 2.12359 A11 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A12 1.92699 0.00000 0.00000 0.00000 0.00000 1.92699 A13 2.14270 -0.00000 0.00000 -0.00000 -0.00000 2.14270 A14 2.21347 -0.00000 0.00000 0.00000 0.00000 2.21347 A15 1.94489 0.00000 0.00000 0.00000 0.00000 1.94489 A16 1.90657 -0.00000 0.00000 -0.00000 -0.00000 1.90657 A17 1.85649 -0.00000 0.00000 0.00000 0.00000 1.85650 A18 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A19 1.91875 -0.00000 0.00000 0.00000 0.00000 1.91875 A20 1.90534 0.00000 0.00000 -0.00000 -0.00000 1.90534 A21 1.91530 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00002 -1.79275 D66 1.32766 0.00000 0.00000 0.00002 0.00002 1.32767 D67 0.28918 0.00000 0.00000 0.00002 0.00002 0.28920 D68 -2.87358 0.00000 0.00000 0.00002 0.00002 -2.87356 D69 -0.01244 0.00000 0.00000 0.00000 0.00000 -0.01244 D70 -3.13869 0.00000 0.00000 0.00000 0.00000 -3.13869 D71 3.10266 0.00000 0.00000 -0.00000 -0.00000 3.10266 D72 -0.02360 0.00000 0.00000 0.00000 0.00000 -0.02360 D73 2.85448 -0.00000 0.00000 -0.00001 -0.00001 2.85448 D74 -0.28929 -0.00000 0.00000 -0.00001 -0.00001 -0.28929 D75 -0.30317 -0.00000 0.00000 -0.00001 -0.00001 -0.30317 D76 2.83625 -0.00000 0.00000 -0.00001 -0.00001 2.83624 D77 3.12679 -0.00000 0.00000 -0.00000 -0.00000 3.12678 D78 -0.03509 -0.00000 0.00000 -0.00000 -0.00000 -0.03509 D79 -0.01264 0.00000 0.00000 0.00000 0.00000 -0.01264 D80 3.10867 -0.00000 0.00000 -0.00000 -0.00000 3.10867 D81 -3.13019 0.00000 0.00000 0.00000 0.00000 -3.13019 D82 0.00449 -0.00000 0.00000 0.00000 0.00000 0.00449 D83 0.00927 0.00000 0.00000 0.00000 0.00000 0.00927 D84 -3.13925 -0.00000 0.00000 -0.00000 -0.00000 -3.13925 D85 0.00699 -0.00000 0.00000 -0.00000 -0.00000 0.00699 D86 3.13873 -0.00000 0.00000 -0.00000 -0.00000 3.13873 D87 -3.11452 -0.00000 0.00000 -0.00000 -0.00000 -3.11452 D88 0.01723 0.00000 0.00000 0.00000 0.00000 0.01723 D89 3.14015 0.00000 0.00000 0.00000 0.00000 3.14015 D90 0.00214 0.00000 0.00000 0.00000 0.00000 0.00214 D91 0.00833 0.00000 0.00000 0.00000 0.00000 0.00833 D92 -3.12969 -0.00000 0.00000 0.00000 0.00000 -3.12969 D93 3.13972 0.00000 0.00000 0.00000 0.00000 3.13972 D94 0.00089 0.00000 0.00000 0.00000 0.00000 0.00090 D95 -0.00546 0.00000 0.00000 0.00000 0.00000 -0.00546 D96 3.13890 0.00000 0.00000 0.00000 0.00000 3.13890 D97 -0.00031 -0.00000 0.00000 -0.00000 -0.00000 -0.00031 D98 -3.13493 0.00000 0.00000 0.00000 0.00000 -3.13493 D99 3.13849 -0.00000 0.00000 -0.00000 -0.00000 3.13849 D100 0.00387 0.00000 0.00000 0.00000 0.00000 0.00387 D101 -3.10764 0.00000 0.00000 0.00000 0.00000 -3.10764 D102 0.02451 -0.00000 0.00000 0.00000 0.00000 0.02451 D103 -0.00061 0.00000 0.00000 -0.00000 -0.00000 -0.00061 D104 3.13154 -0.00000 0.00000 -0.00000 -0.00000 3.13154 D105 -0.02332 -0.00000 0.00000 -0.00000 -0.00000 -0.02332 D106 3.10530 -0.00000 0.00000 -0.00000 -0.00000 3.10530 D107 -3.12983 -0.00000 0.00000 -0.00000 -0.00000 -3.12983 D108 -0.00121 -0.00000 0.00000 0.00000 0.00000 -0.00121 D109 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D110 0.00205 -0.00000 0.00000 -0.00000 -0.00000 0.00205 D111 0.00938 -0.00000 0.00000 -0.00000 -0.00000 0.00938 D112 -3.13005 0.00000 0.00000 -0.00000 -0.00000 -3.13005 D113 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D114 -0.00095 0.00000 0.00000 0.00000 0.00000 -0.00095 D115 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D116 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D117 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D118 3.14045 0.00000 0.00000 -0.00000 -0.00000 3.14045 D119 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D120 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D121 3.13041 0.00000 0.00000 0.00000 0.00000 3.13041 D122 0.00162 -0.00000 0.00000 -0.00000 -0.00000 0.00162 D123 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D124 -3.13904 -0.00000 0.00000 -0.00000 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.500301D-12 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7361 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7178 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3547 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3414 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4032 -DE/DX = 0.0 ! ! R6 R(4,34) 0.973 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3479 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3468 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4475 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3193 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3596 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3184 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3007 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3811 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1575 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0804 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0816 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5503 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0916 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0917 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5603 -DE/DX = 0.0 ! ! R22 R(13,26) 1.524 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5345 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5064 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0933 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0917 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0922 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3668 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0797 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4744 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4387 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4005 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3998 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3858 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0849 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3996 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0841 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3986 -DE/DX = 0.0 ! ! R40 R(24,25) 1.387 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0842 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0838 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3941 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3947 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3867 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0823 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3858 -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) 1.3846 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0837 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.4708 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.3653 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6572 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.687 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.5115 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.5039 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3614 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.0417 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.0662 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.6726 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2599 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4086 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.7679 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.8225 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.4337 -DE/DX = 0.0 ! ! A16 A(5,12,44) 109.2387 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3694 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.5847 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.9365 -DE/DX = 0.0 ! ! A20 A(44,12,45) 109.1679 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7385 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.6356 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8572 -DE/DX = 0.0 ! ! A24 A(12,13,14) 110.0953 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.1386 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3112 -DE/DX = 0.0 ! ! A27 A(13,14,15) 110.9584 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4828 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.1265 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4956 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.4837 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2363 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.7443 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3623 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.4741 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.9208 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.7384 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5592 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8725 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.1884 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.9292 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.3609 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.9834 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6385 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.2497 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4394 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.3052 -DE/DX = 0.0 ! ! A48 A(18,20,21) 120.9859 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7768 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.2372 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.6434 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1454 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.2012 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6041 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.5748 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8188 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.7832 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.9354 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.2811 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.6619 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8122 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.5257 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.5685 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2929 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.1374 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6217 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.038 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.3095 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.6439 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.9472 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.4067 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.6046 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.7908 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6045 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.2414 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.0199 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.7386 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.0872 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.7598 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.1529 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.1585 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7241 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.1134 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9251 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1029 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0509 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.8488 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4254 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.1912 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 67.6244 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -54.0559 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -174.167 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.4438 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.4765 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.5551 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) 179.7796 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.132 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.2026 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.8454 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 146.6707 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 28.963 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 84.3101 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -38.1738 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -155.8815 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2059 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4139 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.112 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.725 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3936 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) -179.9579 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3391 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.2168 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.6873 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.8741 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.0466 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.0499 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.7378 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.753 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.2437 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.9686 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.6288 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 57.3745 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 178.5868 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.2086 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 64.4311 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -177.2887 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -178.6786 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -57.0389 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 61.2414 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.8127 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -177.5476 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -59.2674 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.687 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.6113 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 116.9131 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -61.0112 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -122.0061 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.0696 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.9238 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.9696 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.9664 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.2922 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.7536 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.8175 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1928 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.7615 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.3025 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 134.7829 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.4298 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.7172 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.0702 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 16.5697 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.6429 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7125 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8337 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.7691 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3521 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.5494 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.5754 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -17.3706 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 162.5046 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.1516 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -2.0104 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.7243 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.1137 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.3465 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.257 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.5309 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.8655 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.4002 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8362 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.4486 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.9873 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9174 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.1224 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4771 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3179 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.8926 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0513 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.3127 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.846 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.018 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6182 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8222 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.222 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.0545 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.4044 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0347 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.4242 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.3363 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 177.9203 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.326 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0694 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9937 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.1176 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.5373 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.3387 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9696 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0545 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0937 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8214 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0106 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9346 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9242 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.021 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.3596 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.093 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5871 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.8537 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963346 7.934005 6.651641 2 9 0 -2.033480 10.791897 2.892943 3 9 0 2.330427 9.570808 -0.073278 4 8 0 1.107542 8.410837 4.416126 5 7 0 1.139988 11.152629 5.064387 6 7 0 2.168750 10.875922 5.890109 7 7 0 2.738525 12.508545 4.434585 8 7 0 -0.478882 7.355813 6.488332 9 7 0 3.707006 4.241676 12.056718 10 6 0 3.100287 11.713528 5.476448 11 6 0 1.500071 12.121402 4.200877 12 6 0 -0.086697 10.387083 5.130331 13 6 0 -0.047047 9.169789 4.171171 14 6 0 -1.327769 8.298336 4.357739 15 6 0 -1.293601 7.068915 3.440062 16 6 0 -1.457885 7.852549 5.790808 17 6 0 -2.195273 7.250139 8.027590 18 6 0 -0.874476 7.014119 7.766723 19 6 0 2.936077 4.713992 11.333921 20 6 0 0.108859 6.431822 8.698281 21 6 0 -0.140721 6.388272 10.075657 22 6 0 0.780872 5.823523 10.942996 23 6 0 1.975855 5.299551 10.436797 24 6 0 2.241287 5.346993 9.064426 25 6 0 1.310569 5.910801 8.204375 26 6 0 0.048636 9.668731 2.734309 27 6 0 1.163735 9.371491 1.952152 28 6 0 1.248233 9.869668 0.660840 29 6 0 0.260973 10.664942 0.101222 30 6 0 -0.856146 10.968319 0.872964 31 6 0 -0.940069 10.468427 2.161393 32 1 0 4.072587 11.757374 5.945536 33 1 0 0.833756 12.504642 3.439954 34 1 0 1.010898 8.011556 5.298141 35 1 0 -2.196965 8.913809 4.110615 36 1 0 -2.752096 7.042103 8.928924 37 1 0 -1.053400 6.815251 10.477742 38 1 0 0.587720 5.792777 12.009291 39 1 0 3.170518 4.941085 8.680817 40 1 0 1.505609 5.946023 7.138827 41 1 0 1.961098 8.762100 2.357479 42 1 0 0.371482 11.034066 -0.911214 43 1 0 -1.661409 11.585871 0.492833 44 1 0 -0.929917 11.037472 4.890379 45 1 0 -0.180548 10.044673 6.162651 46 1 0 -0.400353 6.477147 3.649388 47 1 0 -2.176666 6.447446 3.604255 48 1 0 -1.273975 7.375087 2.391698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812484 0.000000 3 F 8.713650 5.416014 0.000000 4 O 4.668728 4.225583 4.795386 0.000000 5 N 5.451262 3.862148 5.505897 2.817574 0.000000 6 N 5.964328 5.162247 6.106672 3.061933 1.347863 7 N 7.638919 5.300526 5.396079 4.410404 2.188717 8 N 2.556078 5.210592 7.473497 2.814934 4.366254 9 N 9.345681 12.642521 13.320339 9.083929 10.160883 10 C 7.241099 5.820607 5.998616 4.000386 2.080186 11 C 6.592618 3.995529 5.046130 3.737473 1.346784 12 C 4.075178 2.993282 5.795373 2.416991 1.447469 13 C 4.023020 2.865487 4.881450 1.403242 2.477608 14 C 2.840746 2.976827 5.885193 2.438607 3.838771 15 C 3.721649 3.835018 5.633525 2.918723 5.023695 16 C 1.736111 4.167577 7.189662 2.963588 4.262295 17 C 1.717803 6.239778 9.565121 5.029760 5.927392 18 C 2.540271 6.274442 8.847241 4.135906 5.337411 19 C 8.191180 11.527686 12.412884 8.053949 9.164554 20 C 3.985440 7.569796 9.577518 4.821900 6.046026 21 C 4.698977 8.635151 10.919523 6.138340 7.032222 22 C 6.073634 9.869583 11.738892 7.028581 7.942694 23 C 6.757474 10.156296 11.350376 6.832462 7.988741 24 C 6.293042 9.274040 10.067086 5.681480 7.135727 25 C 4.977016 7.951042 9.107980 4.543372 6.112723 26 C 5.237060 2.371049 3.619214 2.352039 2.970229 27 C 6.417504 3.622820 2.345904 2.645219 3.585948 28 C 7.574554 4.074608 1.341414 4.031148 4.587911 29 C 7.795013 3.615845 2.347386 4.941262 5.063942 30 C 6.858604 2.344686 3.605920 4.790697 4.646132 31 C 5.538886 1.354749 4.061480 3.675624 3.636226 32 H 8.038724 6.894529 6.636439 4.725453 3.121263 33 H 6.754527 3.384340 4.815621 4.217477 2.135532 34 H 4.199118 4.773208 5.746701 0.972994 3.152404 35 H 2.829163 2.244252 6.199508 3.356499 4.130042 36 H 2.454819 7.142159 10.642652 6.093898 6.854152 37 H 4.420244 8.619944 11.417854 6.630139 7.275178 38 H 6.774906 10.722392 12.778851 8.048640 8.790035 39 H 7.120352 9.737201 9.938525 5.872192 7.468929 40 H 4.915382 7.350862 8.113807 3.694166 5.616558 41 H 6.586024 4.512588 2.588241 2.256096 3.703539 42 H 8.827696 4.507116 2.584710 5.983616 6.025982 43 H 7.277505 2.555261 4.507296 5.756749 5.379091 44 H 4.107113 2.295192 6.117094 3.357882 2.080396 45 H 3.526753 3.831800 6.739167 2.716422 2.043910 46 H 4.207718 4.675081 5.557530 2.569200 5.122012 47 H 3.480702 4.404625 6.602539 3.911529 5.938933 48 H 4.616652 3.535913 4.887639 3.292827 5.219224 6 7 8 9 10 6 N 0.000000 7 N 2.260233 0.000000 8 N 4.445108 6.412506 0.000000 9 N 9.187302 11.286097 7.630624 0.000000 10 C 1.319265 1.359560 5.729227 9.974800 0.000000 11 C 2.202693 1.318435 5.644425 11.343495 2.086656 12 C 2.429664 3.600910 3.344633 10.006650 3.469312 13 C 3.282589 4.356156 2.974261 10.028014 4.252066 14 C 4.606273 5.853761 2.479594 10.053841 5.702870 15 C 5.699465 6.843734 3.168285 10.355970 6.710108 16 C 4.722618 6.413073 1.300666 8.886851 5.981882 17 C 6.062988 8.056233 2.307917 7.753813 7.380591 18 C 5.262739 7.371950 1.381134 6.861521 6.567233 19 C 8.257921 10.411289 6.490061 1.157518 9.128552 20 C 5.646149 7.875329 2.466388 5.387253 6.872064 21 C 6.556788 8.807355 3.730869 4.830888 7.746948 22 C 7.279053 9.533171 4.876364 3.507831 8.363911 23 C 7.197603 9.411578 5.083731 2.596175 8.185872 24 C 6.375783 8.542278 4.250993 3.510536 7.358277 25 C 5.544792 7.731792 2.869669 4.834194 6.657050 26 C 3.988892 4.265089 4.440783 11.390518 4.584004 27 C 4.333690 4.299250 5.228583 11.614021 4.653605 28 C 5.404179 4.840020 6.577389 12.945496 5.479051 29 C 6.098798 5.321201 7.231383 14.002406 6.168817 30 C 5.859204 5.289527 6.687666 13.825571 6.115616 31 C 4.871769 4.781374 5.350090 12.581144 5.372555 32 H 2.098721 2.151035 6.354859 9.693602 1.080432 33 H 3.230820 2.148826 6.125852 12.279283 3.148068 34 H 3.145733 4.894215 2.016432 8.195081 4.254638 35 H 5.106462 6.114422 3.321551 10.946517 6.145308 36 H 6.938825 8.957009 3.349986 7.703602 8.245738 37 H 6.922259 9.127543 4.066653 5.637190 8.139974 38 H 8.110635 10.349091 5.836241 3.483978 9.167678 39 H 6.634296 8.688128 4.894489 3.489083 7.492590 40 H 5.128640 7.204145 2.519693 5.651247 6.210525 41 H 4.121994 4.353689 4.999509 10.842401 4.442594 42 H 7.036560 6.029474 8.306982 15.014311 6.979275 43 H 6.656180 5.978976 7.432211 14.713276 6.893944 44 H 3.259953 3.978602 4.038749 10.910559 4.128326 45 H 2.506882 4.192597 2.724892 9.139358 3.744307 46 H 5.565100 6.844477 2.972849 9.620339 6.558378 47 H 6.612047 7.847641 3.467781 10.532196 7.686544 48 H 6.028853 6.828319 4.173123 11.315522 6.889987 11 12 13 14 15 11 C 0.000000 12 C 2.527762 0.000000 13 C 3.332637 1.550278 0.000000 14 C 4.757847 2.549513 1.560284 0.000000 15 C 5.823321 3.914571 2.549920 1.534528 0.000000 16 C 5.431435 2.956391 2.519684 1.506435 2.483361 17 C 7.213078 4.762417 4.813720 3.913961 4.678811 18 C 6.666188 4.352935 4.273119 3.670948 4.347259 19 C 10.383263 8.933401 8.947522 8.927207 9.260068 20 C 7.384675 5.330347 5.292966 4.938429 5.479201 21 C 8.371022 6.360004 6.527524 6.144267 6.769308 22 C 9.254009 7.440822 7.598721 7.344160 7.883430 23 C 9.254767 7.635161 7.637339 7.540662 7.923023 24 C 8.372343 6.804346 6.617719 6.603143 6.862502 25 C 7.391580 5.607067 5.360118 5.240015 5.551721 26 C 3.205163 2.505047 1.524031 2.531402 3.009773 27 C 3.568178 3.563121 2.535888 3.625755 3.681608 28 C 4.203045 4.693197 3.806574 4.771994 4.693528 29 C 4.523695 5.048764 4.346820 5.122778 5.147423 30 C 4.237494 4.365210 3.842853 4.415301 4.688999 31 C 3.584146 3.090218 2.554047 3.111838 3.649200 32 H 3.129567 4.454426 5.178354 6.606806 7.553478 33 H 1.081597 2.861585 3.525867 4.817419 5.837190 34 H 4.281835 2.622214 1.931532 2.536920 3.106726 35 H 4.895393 2.768318 2.165950 1.093334 2.160867 36 H 8.138466 5.720363 5.872015 4.950007 5.679396 37 H 8.606653 6.502869 6.806572 6.303115 7.046345 38 H 10.092334 8.299553 8.558228 8.276061 8.865641 39 H 8.626541 7.271472 6.969331 7.084824 7.205660 40 H 6.838631 5.127622 4.648698 4.614743 4.772560 41 H 3.859478 3.810871 2.736483 3.877210 3.825170 42 H 5.346914 6.093339 5.429671 6.175235 6.117886 43 H 4.902177 5.042142 4.687620 5.084948 5.405954 44 H 2.748664 1.091605 2.187455 2.818662 4.240888 45 H 3.314489 1.091668 2.179275 2.761072 4.184079 46 H 5.981084 4.192752 2.765394 2.163005 1.091741 47 H 6.787350 4.713556 3.502545 2.171211 1.092239 48 H 5.787569 4.240501 2.809418 2.172693 1.092334 16 17 18 19 20 16 C 0.000000 17 C 2.431015 0.000000 18 C 2.224313 1.366844 0.000000 19 C 7.738445 6.610190 5.704017 0.000000 20 C 3.595351 2.535447 1.474388 4.229740 0.000000 21 C 4.715819 3.026314 2.502250 3.721979 1.400483 22 C 5.972773 4.403665 3.774442 2.455360 2.420822 23 C 6.316136 5.196862 4.265375 1.438658 2.791084 24 C 5.538796 4.937617 3.764483 2.456426 2.420365 25 C 4.154519 3.757128 2.486619 3.724069 1.399826 26 C 3.861387 6.237271 5.764051 10.336348 6.786027 27 C 4.890334 7.259065 6.597026 10.623140 7.434021 28 C 6.140718 8.543341 7.946925 11.972655 8.815747 29 C 6.575365 8.973368 8.566076 12.990132 9.583938 30 C 5.852803 8.173543 7.947323 12.764371 9.096516 31 C 4.503732 6.807730 6.584547 11.501013 7.754052 32 H 6.771833 7.996011 7.091448 8.940671 7.186811 33 H 5.693865 7.604685 7.196168 11.288432 8.065644 34 H 2.522477 4.278923 3.262424 7.142190 3.856187 35 H 2.120274 4.255643 4.327230 9.806260 5.702960 36 H 3.489925 1.079692 2.208382 6.599956 2.934400 37 H 4.817358 2.737927 2.724185 4.589581 2.159709 38 H 6.862703 5.071774 4.650708 2.671082 3.405947 39 H 6.184730 5.877937 4.636272 2.673106 3.405342 40 H 3.772835 4.023325 2.683260 4.600321 2.149140 41 H 4.929957 7.191079 6.352624 9.895164 7.004766 42 H 7.641056 10.040347 9.644634 14.016555 10.657955 43 H 6.484416 8.709544 8.627262 13.634104 9.850251 44 H 3.351605 5.078101 4.946089 9.820975 6.065573 45 H 2.564227 3.917465 3.498405 8.054287 4.423331 46 H 2.756046 4.794571 4.179184 8.561106 5.074709 47 H 2.696660 4.495615 4.398062 9.428295 5.583276 48 H 3.437403 5.712065 5.401924 10.235688 6.524949 21 22 23 24 25 21 C 0.000000 22 C 1.385840 0.000000 23 C 2.407412 1.399561 0.000000 24 C 2.789411 2.426710 1.398608 0.000000 25 C 2.415764 2.790743 2.408306 1.387013 0.000000 26 C 8.043174 9.094193 9.062683 7.972172 6.755452 27 C 8.751716 9.673156 9.446133 8.242704 7.147603 28 C 10.133512 11.059496 10.815947 9.594843 8.519473 29 C 10.860047 11.885020 11.770826 10.608547 9.453285 30 C 10.304281 11.426036 11.472665 10.406414 9.166391 31 C 8.939921 10.082327 10.183427 9.165260 7.896515 32 H 7.977288 8.427372 8.140712 7.360308 6.849344 33 H 9.077012 10.046681 10.108092 9.211286 8.148975 34 H 5.175513 6.058448 5.889982 4.774794 3.598495 35 H 6.796190 8.068383 8.396181 7.547219 6.170877 36 H 2.926050 4.245384 5.259628 5.275001 4.279026 37 H 1.084880 2.136478 3.387537 3.874042 3.402142 38 H 2.150391 1.084084 2.154746 3.406646 3.874768 39 H 3.873529 3.406840 2.153875 1.084152 2.150989 40 H 3.395726 3.874526 3.393473 2.146624 1.083823 41 H 8.344038 9.150917 8.790042 7.531574 6.537529 42 H 11.939727 12.955295 12.815460 11.634104 10.498747 43 H 11.007181 12.180940 12.313810 11.297206 10.025315 44 H 7.008923 8.169837 8.492938 7.736974 6.502700 45 H 5.355601 6.449351 6.740517 6.029410 4.845716 46 H 6.432126 7.417496 7.287113 6.130103 4.898562 47 H 6.784365 7.936840 8.077420 7.109345 5.797405 48 H 7.829514 8.930534 8.921483 7.809964 6.527727 26 27 28 29 30 26 C 0.000000 27 C 1.394119 0.000000 28 C 2.403889 1.386652 0.000000 29 C 2.823238 2.431858 1.385755 0.000000 30 C 2.443801 2.791849 2.383367 1.391250 0.000000 31 C 1.394734 2.381815 2.720081 2.392786 1.384552 32 H 5.555771 5.486436 6.282390 7.062423 7.116600 33 H 3.026010 3.484118 3.852059 3.854830 3.435912 34 H 3.200846 3.615028 5.001346 5.883096 5.640079 35 H 2.739864 4.020292 4.968300 5.018283 4.062166 36 H 7.288109 8.332775 9.610357 10.006592 9.160147 37 H 8.325718 9.172553 10.535584 11.145396 10.466070 38 H 10.066724 10.690418 12.076616 12.870387 12.364819 39 H 8.213266 8.302447 9.607608 10.716224 10.653832 40 H 5.948202 6.225136 7.577964 8.564181 8.370327 41 H 2.149765 1.082329 2.147898 3.406161 3.874022 42 H 3.906176 3.404509 2.143798 1.083278 2.166722 43 H 3.409383 3.874858 3.382248 2.167261 1.083660 44 H 2.734896 3.973922 4.898684 4.949043 4.018687 45 H 3.456499 4.470859 5.687000 6.109059 5.412055 46 H 3.350399 3.701920 4.812322 5.528513 5.299707 47 H 4.010667 4.736852 5.666147 6.000049 5.444448 48 H 2.669735 3.181393 3.947193 4.292492 3.923321 31 32 33 34 35 31 C 0.000000 32 H 6.411540 0.000000 33 H 2.987867 4.162497 0.000000 34 H 4.436404 4.881006 4.865395 0.000000 35 H 2.792148 7.124611 4.746487 3.537607 0.000000 36 H 7.798886 8.815367 8.533843 5.318134 5.198803 37 H 9.084062 8.440451 9.244511 5.702695 6.800881 38 H 11.008040 9.191836 10.887755 7.081073 8.937807 39 H 9.484267 7.399817 9.493919 5.053142 8.091919 40 H 7.155999 6.464142 7.559665 2.810567 5.629109 41 H 3.371464 5.128762 4.055770 3.180203 4.515085 42 H 3.388367 7.825368 4.616163 6.935453 6.025876 43 H 2.133801 7.914549 3.969321 6.558044 4.529358 44 H 2.787702 5.163009 2.714197 3.617900 2.592949 45 H 4.094693 4.590169 3.807013 2.510077 3.091220 46 H 4.293686 7.291111 6.156102 2.657899 3.062331 47 H 4.447393 8.528194 6.766037 3.933987 2.517888 48 H 3.119821 7.773026 5.643909 3.751419 2.484804 36 37 38 39 40 36 H 0.000000 37 H 2.309949 0.000000 38 H 4.712096 2.466652 0.000000 39 H 6.289132 4.958116 4.298251 0.000000 40 H 4.746987 4.295629 4.958571 2.481845 0.000000 41 H 8.267798 8.877842 10.191198 7.486485 5.567679 42 H 11.068913 12.228532 13.944795 11.703251 9.590495 43 H 9.643810 11.082729 13.086150 11.599301 9.274002 44 H 5.966000 7.004357 8.971564 8.267220 6.075373 45 H 4.824992 5.459949 7.269942 6.604348 4.538168 46 H 5.807183 6.867838 8.445865 6.358135 4.011355 47 H 5.388584 6.974369 8.872150 7.525489 5.128720 48 H 6.710518 8.108401 9.923090 8.076565 5.683620 41 42 43 44 45 41 H 0.000000 42 H 4.286381 0.000000 43 H 4.957131 2.531498 0.000000 44 H 4.466640 5.945766 4.491573 0.000000 45 H 4.550932 7.164022 6.059297 1.779292 0.000000 46 H 3.530792 6.493098 6.136217 4.755740 4.369445 47 H 4.902363 6.922398 6.029083 4.927153 4.844576 48 H 3.520039 5.196622 4.635353 4.446891 4.747879 46 47 48 46 H 0.000000 47 H 1.777134 0.000000 48 H 1.775189 1.773602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2367500 0.0722977 0.0649762 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.98036 -25.28619 -25.26893 -19.64651 -14.85100 Alpha occ. eigenvalues -- -14.79103 -14.78530 -14.77057 -14.75022 -10.65062 Alpha occ. eigenvalues -- -10.64497 -10.64287 -10.63939 -10.61466 -10.61237 Alpha occ. eigenvalues -- -10.60431 -10.60387 -10.60216 -10.59591 -10.59117 Alpha occ. eigenvalues -- -10.59069 -10.58696 -10.58493 -10.58315 -10.58189 Alpha occ. eigenvalues -- -10.57762 -10.57736 -10.57418 -10.57344 -10.56960 Alpha occ. eigenvalues -- -10.55101 -8.32670 -6.24640 -6.24416 -6.24232 Alpha occ. eigenvalues -- -1.38202 -1.36922 -1.19916 -1.16489 -1.10290 Alpha occ. eigenvalues -- -1.02179 -1.01173 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0.002827 0.000060 -0.000045 -0.000030 35 H 0.000004 0.000820 0.000124 0.004670 -0.003335 -0.003195 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 0.000065 0.000000 -0.000000 41 H 0.000009 -0.000023 -0.000015 0.000035 0.000002 -0.000001 42 H -0.004581 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.520726 0.000004 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000004 0.534012 -0.019199 -0.000011 -0.000001 -0.000006 45 H -0.000000 -0.019199 0.524331 -0.000010 -0.000002 -0.000002 46 H 0.000000 -0.000011 -0.000010 0.543217 -0.026207 -0.024621 47 H -0.000000 -0.000001 -0.000002 -0.026207 0.559690 -0.025633 48 H -0.000001 -0.000006 -0.000002 -0.024621 -0.025633 0.551377 Mulliken charges: 1 1 S 0.313064 2 F -0.303971 3 F -0.304026 4 O -0.604321 5 N -0.298585 6 N -0.281593 7 N -0.507951 8 N -0.524094 9 N -0.491253 10 C 0.196752 11 C 0.278492 12 C -0.091182 13 C 0.266776 14 C -0.152045 15 C -0.339071 16 C 0.062215 17 C -0.384787 18 C 0.254998 19 C 0.251896 20 C 0.071227 21 C -0.148807 22 C -0.108658 23 C 0.048922 24 C -0.104679 25 C -0.137676 26 C -0.039870 27 C -0.169300 28 C 0.350509 29 C -0.173926 30 C -0.169501 31 C 0.303362 32 H 0.155419 33 H 0.169303 34 H 0.361540 35 H 0.148439 36 H 0.193812 37 H 0.144911 38 H 0.166488 39 H 0.168057 40 H 0.160352 41 H 0.182391 42 H 0.164144 43 H 0.164136 44 H 0.165435 45 H 0.168956 46 H 0.147719 47 H 0.135605 48 H 0.140376 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.313064 2 F -0.303971 3 F -0.304026 4 O -0.242781 5 N -0.298585 6 N -0.281593 7 N -0.507951 8 N -0.524094 9 N -0.491253 10 C 0.352171 11 C 0.447795 12 C 0.243208 13 C 0.266776 14 C -0.003606 15 C 0.084630 16 C 0.062215 17 C -0.190974 18 C 0.254998 19 C 0.251896 20 C 0.071227 21 C -0.003896 22 C 0.057830 23 C 0.048922 24 C 0.063378 25 C 0.022675 26 C -0.039870 27 C 0.013091 28 C 0.350509 29 C -0.009781 30 C -0.005365 31 C 0.303362 Electronic spatial extent (au): = 99929.3175 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.4885 Y= 0.4425 Z= -2.6316 Tot= 9.8566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -197.1852 YY= -195.6896 ZZ= -223.8277 XY= -78.7634 XZ= -71.8912 YZ= -6.2407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3823 YY= 9.8779 ZZ= -18.2602 XY= -78.7634 XZ= -71.8912 YZ= -6.2407 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -266.8630 YYY= -5051.4555 ZZZ= -3768.0283 XYY= -836.7850 XXY= -1653.0350 XXZ= -1172.9850 XZZ= -829.1244 YZZ= -1540.0156 YYZ= -1191.1841 XYZ= -446.7326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3974.6219 YYYY= -92346.2961 ZZZZ= -57063.2171 XXXY= -1994.5474 XXXZ= -2520.5185 YYYX= -10016.0882 YYYZ= -26730.4327 ZZZX= -10627.4619 ZZZY= -23515.3426 XXYY= -15886.9917 XXZZ= -10425.1764 YYZZ= -21577.3413 XXYZ= -8238.6350 YYXZ= -4039.1587 ZZXY= -4478.8841 N-N= 3.127121734663D+03 E-N=-1.045430027217D+04 KE= 1.782446399130D+03 ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Jan 9 07:43:11 2024. Job cpu time: 2 days 5 hours 0 minutes 22.0 seconds. Elapsed time: 0 days 13 hours 16 minutes 51.7 seconds. File lengths (MBytes): RWF= 300 Int= 0 D2E= 0 Chk= 27 Scr= 1